seq
stringlengths 9
7.18k
| smiles
stringlengths 1
1.98k
| affinity_uM
float32 0
1M
| neg_log10_affinity_M
float32 0
15
| smiles_can
stringlengths 1
2.02k
| affinity
float32 -4.17
5.45
|
|---|---|---|---|---|---|
SEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPKLYAMHPWVTSKPLPEYLWKNCIFIVIHRSTTSQTIKVSPDDTPGAISFFTQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPALDEVRKECDRKFRVKIRGIDIPVLTVFVEANIQHGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCVRLLYYVNLLLIDHRFLLRRGEYVLHMWQISGNADKLTSATNPDKENSMSISILLDNRAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKVTLDIKSLSAEKYDVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGALAIEKCKVMASKKKPLWLEFKCADPTANETIGIIFKHGDDLRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMITETGNLFHIDFGHILGNERVPFVLTPDFLFVMGTSKTSPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLVL
|
CC(=O)Nc1cn2c(n1)ccc(c2)c1cnc(c(c1)C(F)(F)F)N
| 0.0082
| 8.086186
|
CC(=O)Nc1cn2cc(-c3cnc(N)c(C(F)(F)F)c3)ccc2n1
| 1.012995
|
GSHSMRYFYTSVSRPGRGEPRFIAVGYVDDTQFVRFDSDAASQRMEPRAPWIEQEGPEYWDQETRNVKAQSQTDRVDLGTLRGYYNQSEDGSHTIQIMYGCDVGPDGRFLRGYRQDAYDGKDYIALNEDLRSWTAADMAAQITKRKWEAAHAAEQQRAYLEGRCVEWLRRYLENGKETLQRTDPPKTHMTHHPISDHEATLRCWALGFYPAEITLTWQRDGEDQTQDTELVETRPAGDGTFQKWAAVVVPSGEEQRYTCHVQHEGLPKPLTLRW
|
[NH3+]CC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)CC(=O)N)[C@H](CC)C)[C@H](CC)C)CO)CO)[C@H](O)C
| 142.5
| 3.846185
|
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[NH3+])[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
| -1.70518
|
QIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIATKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVNQ
|
OC[C@@H](C(=O)N[C@H](C(=O)N[C@]1(C)CCCCCC/C=C/CCC[C@](C)(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCC(=O)O)Cc1ccc(cc1)O)CC1=CN=C2[C@H]1C=CC=C2)Cc1ccc(cc1)O)CC(C)C)C(=O)N)Cc1ccccc1)NC(=O)[C@H]([C@H](O)C)NC(=O)C
| 0.06313
| 7.199764
|
CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCC/C=C/CCC[C@@](C)(C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC2=CN=C3C=CC=C[C@@H]23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O)[C@@H](C)O
| 0.444729
|
IMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYRSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQ
|
Oc1ccc(cc1)CCNc1nc(N)n2c(n1)nc(n2)c1ccco1
| 0.0018
| 8.744727
|
Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
| 1.435172
|
YSYTEKKRIRKDFGKRPQVLDVPYLLSIQLDSFQKFIEQDPEGQYGLEAAFRSVFPIQSYSGNSELQYVSYRLGEPVFDVQECQIRGVTYSAPLRVKLRLVIYEREAPEGTVKDIKEQEVYMGEIPLMTDNGTFVINGTERVIVSQLHRSPGVFFDSDKGKTHSSGKVLYNARIIPYRGSWLDFEFDPKDNLFVRIDRRRKLPATIILRALNYTTEQILDLFFEKVIFEIRDNKLQMELVPERLRGETASFDIEANGKVYVEKGRRITARHIRQLEKDDVKLIEVPVEYIAGKVVAKDYIDESTGELICAANMELSLDLLAKLSQSGHKRIETLFTNDLDHGPYISETLRVDPTNDRLSALVEIYRMMRPGEPPTREAAESLFENLFFSEDRYDLSAVGRMKFNRSLLREEIEGSGILSKDDIIDVMKKLIDIRNGKGEVDDIDHLGNRRIRSVGEMAENQFRVGLVRVERAVKERLSLGDLDTLMPQDMINAKPISAAVKEFFGSSQLSQFMDQNNPLSEITHKRRISALGPGGLTRERAGFEVRDVHPTHYGRVCPIETPEGPNIGLINSLSVYAQTNEYGFLETPYRKVTDGVVTDEIHYLSAIEEGNYVIAQANSNLDEEGHFVEDLVTCRSKGESSLFSRDQVDYMDVSTQQVVSVGASLIPFLEHDDANRALMGANMQRQAVPTLRADKPLVGTGMERAVAVDSGVTAVAKRGGVVQYVDASRIVIKVNEDEMYPGEAGIDIYNLTKYTRSNQNTCINQMPCVSLGEPVERGDVLADGPSTDLGELALGQNMRVAFMPWNGYNFEDSILVSERVVQEDRFTTIHIQELACVSRDTKLGPEEITADIPNVGEAALSKLDESGIVYIGAEVTGGDILVGKVTPKGETQLTPEEKLLRAIFGEKASDVKDSSLRVPNGVSGTVIDVQVFTRDGVEKDKRALEIEEMQLKQAKKDLSEELQILEAGLFSRIRAVLVAGGVEAEKLDKLPRDRWLELGLTDEEKQNQLEQLAEQYDELKHEFEKKLEAKRRKITQGDDLAPGVLKIVKVYLAVKRRIQPGDKMAGRHGNKGVISKINPIEDMPYDENGTPVDIVLNPLGVPSRMNIGQILETHLGMAAKGIGDKINAMLKQQQEVAKLREFIQRAYDLGADVRQKVDLSTFSDEEVMRLAENLRKGMPIATPVFDGAKEAEIKELLKLGDLPTSGQIRLYDGRTGEQFERPVTVGYMYMLKLNHLVDDKMHARSTGSYSLVTQQPLGGKAQFGGQRFGEMEVWALEAYGAAYTLQEMLTVKSDDVNGRTKMYKNIVDGNHQMEPGMPESFNVLLKEIRSLGINIELEDE
|
O/N=C(/c1cccc(c1)C(F)(F)F)\Nc1ccccc1
| 10
| 5
|
O/N=C(\Nc1ccccc1)c1cccc(C(F)(F)F)c1
| -0.965494
|
GKNIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGGLADKSSRKTYTFDMVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGERSPNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFDLLNPSSDVSERLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAKRTTAATLMNAYSSRSHSVFSVTIHMKETTIDGEELVKIGKLNLVDLAGSENINQSLLTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATISPASLNLEETLSTLEYAHRAKNILNK
|
CCN(C(=O)c1c(NC(=O)c2cccs2)sc2c1C[C@H](C)CC2)CC
| 0.48
| 6.318759
|
CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1C[C@H](C)CC2
| -0.120065
|
SIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLCHRLTTVCPT
|
N#Cc1ccc2c(n1)c(ccc2)OP(=O)(O)O
| 3,600
| 2.443697
|
N#Cc1ccc2cccc(OP(=O)(O)O)c2n1
| -2.604285
|
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSA
|
COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2)O
| 0.45
| 6.346787
|
COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1
| -0.102097
|
NMKAFLDELKAENIKKFLYNFTQIPHLAGTEQNFQLAKQIQSQWKEFGLDSVELAHYDVLLSYPNKTHPNYISIINEDGNEIFNTSLFEPPPPGYENVSDIVPPFSAFSPQGMPEGDLVYVNYARTEDFFKLERDMKINCSGKIVIARYGKVFRGNKVKNAQLAGAKGVILYSDPADYFAPGVKSYPDGWNLPGGGVQRGNILNLNGAGDPLTPGYPANEYAYRRGIAEAVGLPSIPVHPIGYYDAQKLLEKMGGSAPPDSSWRGSLKVPYNVGPGFTFSTQKVKMHIHSTNEVTRIYNVIGTLRGAVEPDRYVILGGHRDSWVFGGIDPQSGAAVVHEIVRSFGTLKKEGWRPRRTILFASWDAEEFGLLGSTEWAEENSRLLQERGVAYINADSSIEGNYTLRVDCTPLMYSLVHNLTKELKSPDEGFEGKSLYESWTKKSPSPEFSGMPRISKLGSGNDFEVFFQRLGIASGRARYTKNFSGYPLYHSVYETYELVEKFYDPMFKYHLTVAQVRGGMVFELANSIVLPFDCRDYAVVLRKYADKIYSISMKHPQEMKTYSVSFDSLFSAVKNFTEIASKFSERLQDFDKSNPIVLRMMNDQLMFLERAFIDPLGLPDRPFYRHVIYAPSSHNKYAGESFPGIYDALFDIESKVDPSKAWGEVKRQIYVAAFTVQAAAETLSEVA
|
OC(=O)[C@H](Cn1oc(=O)[nH]c1=O)[NH3+]
| 0.4
| 6.39794
|
[NH3+][C@@H](Cn1oc(=O)[nH]c1=O)C(=O)O
| -0.069304
|
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE
|
COc1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)N(c1ccccc1Cl)c1ccncn1
| 0.037
| 7.431798
|
COc1ccc(C(=O)Nc2ccc(C(=O)N(c3ccncn3)c3ccccc3Cl)cc2)cc1
| 0.593481
|
SWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREARHAFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASAAVYTIMYSCWHEKADERPTFKILLSNILDVMDEE
|
O=C(c1ccc(cc1)S(=O)(=O)C)Nc1cccc(c1)c1cn2ccnc2c(n1)Nc1ccc(cc1)C(=O)N1CCOCC1
| 1.2
| 5.920819
|
CS(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3cn4ccnc4c(Nc4ccc(C(=O)N5CCOCC5)cc4)n3)c2)cc1
| -0.375176
|
QIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLYYLGQYIMTKRLYDEKQQHIVHCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVNQQ
|
CCC[C@H]1N(CCC[C@@]1(Oc1csc(c1)C(F)(F)F)C(=O)N1CCN(CC1)c1ccccc1OCCO)C(=O)c1cnccc1C(F)(F)F
| 0.015
| 7.823909
|
CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCO)CC1
| 0.844854
|
EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNR
|
OP(=O)(Cc1cccc2c1nccc2)O
| 22.299999
| 4.651695
|
O=P(O)(O)Cc1cccc2cccnc12
| -1.188785
|
AWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGEMGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLARLIEDNEYTARQGAKFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGENL
|
O=C1CCC(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)NCC[C@H](N1)C(=O)O)CCCNC(=O)c1cnccn1
| 0.004
| 8.39794
|
O=C1CCC(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=O)c2cnccn2)C(=O)NCC[C@@H](C(=O)O)N1
| 1.212854
|
SEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMPD
|
Clc1ccc(cc1)N1CCn2c(-c3c1cc(cc3)c1ccc(nc1)N)c(nn2)C
| 0.021
| 7.677781
|
Cc1nnn2c1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(Cl)cc1)CC2
| 0.751175
|
TADELVFFVNGKKVVEKNADPETTLLAYLRRKLGLRGTKLGCGEGGCGACTVMLSKYDRLQDKIIHFSANACLAPICTLHHVAVTTVEGIGSTKTRLHPVQERIAKSHGSQCGFCTPGIVMSMYTLLRNQPEPTVEEIEDAFQGNLCRCTGYRPILQGFRTFAK
|
O=c1nc[nH]c2c1nc[nH]2
| 4.6
| 5.337242
|
O=c1nc[nH]c2[nH]cnc12
| -0.749295
|
TVFRQENVDDYYDTGEELGSGQFAVVKKCREKSTGLQYAAKFIKKRRTKSSRRGVSREDIEREVSILKEIQHPNVITLHEVYENKTDVILILELVAGGELFDFLAEKESLTEEEATEFLKQILNGVYYLHSLQIAHFDLKPENIMLLDRNVPKPRIKIIDFGLAHKIDFGNEFKNIFGTPEFVAPEIVNYEPLGLEADMWSIGVITYILLSGASPFLGDTKQETLANVSAVNYEFEDEYFSNTSALAKDFIRRLLVKDPKKRMTIQDSLQHPWIKP
|
COc1cc(ccc1O)c1ccc2n(n1)c(cn2)c1cccc(c1)[C@H]([NH2+]CC[NH+](C)C)O
| 0.24
| 6.619789
|
COc1cc(-c2ccc3ncc(-c4cccc([C@@H](O)[NH2+]CC[NH+](C)C)c4)n3n2)ccc1O
| 0.072919
|
NWTVDIPIDQPPLPTDLRTRLDAALAKPAAQQPTWPADQALAMRTVLESVPPVTVPSEIVRLQEQLAQVAKGEAFLLQGGDCAETFMDNTEPHIRGNVRALLQMAVVLTYGASMPVVKVARIAGQYAKPRSADIDALGLRSYRGDMINGFAPDAAAREHDPSRLVRAYANASAAMNLVRALTSSGLASLHLVHDWNREFVRTSPAGARYEALATEIDRGLRFMSACGVADRNLQTAEIYASHEALVLDYERAMLRLSDGPQLFDLSAHTVWIGERTRQIDGAHIAFAQVIANPVGVKLGPNMTPELAVEYVERLDPHNKPGRLTLVSRMGNHKVRDLLPPIVEKVQATGHQVIWQCDPMHGNTHESSTGFKTRHFDRIVDEVQGFFEVHRALGTHPGGIHVEITGENVTECLGGAQDISETDLAGRYETACDPRLNTQQSLELAFLVAEMLRD
|
OC(=O)[C@H](CC1=CN=C2[C@H]1C=CC=C2)[NH3+]
| 4.7
| 5.327902
|
[NH3+][C@@H](CC1=CN=C2C=CC=C[C@@H]12)C(=O)O
| -0.755283
|
GPLHMIDYKEIEVEEVVGRGAFGVVCKAKWRAKDVAIKQIESESERKAFIVELRQLSRVNHPNIVKLYGACLNPVCLVMEYAEGGSLYNVLHGAEPLPYYTAAHAMSWCLQCSQGVAYLHSMQPKALIHRDLKPPNLLLVAGGTVLKICDFGTACGSAAWMAPEVFEGSNYSEKCDVFSWGIILWEVITRRKPFDEIGGPAFRIMWAVHNGTRPPLIKNLPKPIESLMTRCWSKDPSQRPSMEEIVKIMTHLMRYFPGADEPLQYPCQHSLPGRVEPYVDFAEFYRLWSVDH
|
C[N@@H+]1CCN(CC1)c1cccc2c1ccc(c2)NC(=O)Nc1ccc(cc1)Oc1ccnc2c1CC=N2
| 0.012
| 7.920819
|
C[NH+]1CCN(c2cccc3cc(NC(=O)Nc4ccc(Oc5ccnc6c5CC=N6)cc4)ccc23)CC1
| 0.906981
|
SVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF
|
Cc1[nH]ncc1c1ccccc1
| 80
| 4.09691
|
Cc1[nH]ncc1-c1ccccc1
| -1.544446
|
NSLALSLTADQMVSALLDAEPPILYSEYDRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVPLSDLLLEMLDAHR
|
CCOC(=O)[C@@H]1[C@H](C(=O)OCC)[C@H]2O[C@@H]1C(=C2c1ccc(cc1)O)c1ccc(cc1)O
| 1
| 6
|
CCOC(=O)[C@@H]1[C@H]2O[C@H](C(c3ccc(O)cc3)=C2c2ccc(O)cc2)[C@@H]1C(=O)OCC
| -0.324415
|
MKSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYSILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAKAEMLDNLLDIEVAYSLLRGGSSSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKTAH
|
O=C1N=C(N=C2[C@H]1CSCC2)c1ccc(cc1)C(F)(F)F
| 0.0741
| 7.130182
|
O=C1N=C(c2ccc(C(F)(F)F)cc2)N=C2CCSC[C@@H]12
| 0.400121
|
SEADRQLLEAAKAGDVETVKKLCTVQSVNCRDIEGRQSTPLHFAAGYNRVSVVEYLLQHGADVHAKDKGGLVPLHNACSYGHYEVAELLVKHGAVVNVADLWKFTPLHEAAAKGKYEICKLLLQHGADPTKKNRDGNTPLDLVKDGDTDIQDLLR
|
OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CO)CCCNC(=N)N)Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)N)[NH3+])CCCNC(=N)N)CCC(=O)N)CC(=O)O)CCC(=O)N
| 17.200001
| 4.764472
|
C[C@@H](O)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]([NH3+])CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(N)=O
| -1.116486
|
SLVVFPFKHEHPEVLLHNVRVAAAHPRVHEVLCIGYERDQTYEAVERAAPEISRATGTPVSVRLQERLGTLRPGKGDGMNTALRYFLEETQWERIHFYDADITSFGPDWITKAEEAADFGYGLVRHYFPRASTDAMITWMITRTGFALLWPHTELSWIEQPLGGELLMRREVAAMLYEDERVRRRSDWGIDTLYTFVTVAAGVSIYECYIPEGKAHRLYGGLDDLRTMLVECFAAIQSLQHEVVGQPAIHRQEHPHRVPVHIAERVGYDVEATLHRLMQHWTPRQVELLELFTTPVREGLRTCQRRPAFNFMDEMAWAATYHVLLEHFQPGDPDWEELLFKLWTTRVLNYTMTVALRGYDYAQQYLYRMLGRYRYQAALE
|
O[C@@H]1[C@@H](CO[P@@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=N)[nH]c2=O
| 3.5
| 5.455932
|
N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1
| -0.673205
|
EFQECLSKFTRYNSVRPLATLSYALYNGSSIVSSIEFDRDCDYFAIAGVTKKIKVYEYDTVIQDAIHYPENEMTCNSKISCISWSSYHKNLLASSDYEGTVILWDGFTGQRSKVYQEHEKRCWSVDFNLMDPKLLASGSDDAKVKLWSTNLDNSVASIEAKANVCCVKFSPSSRYHLAFGCADHCVHYYDLRNTKQPIMVFKGHRKAVSYAKFVSGEEIVSASTDSQLKLWNVGKPYCLRSFKGHINEKNFVGLASNGDYIACGSENNSLYLYYKGLSKTLLTFKFDTVNEFVSAVCWRALPDGESNVLIAANSQGTIKVLELV
|
OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)CCC(=O)O)CCC(=O)N)Cc1ccc(cc1)O)CCC(=O)O)C(C)C)[C@H](CC)C)CCC(=O)N)CC(=O)O)[NH3+]
| 0.25
| 6.60206
|
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C
| 0.061553
|
EPFFVKFLKSSDNSKCFFKALESIKEFQSEEYLQIITEEEALKIKENDRSLYICDPFSGVVFDHLKKLGCRIVGPQVVIFCMHHQRCVPRAEHPVYNMVMSDVTISCTSLEKEKREEVHKYVQMMGGRVYRDLNVSVTHLIAGEVGSKKYLVAANLKKPILLPSWIKTLWEKSQEKKITRYTDINMEDFKCPIFLGCIICVTGLCGLDRKEVQQLTVKHGGQYMGQLKMNECTHLIVQEPKGQKYECAKRWNVHCVTTQWFFDSIEKGFCQDESIYKT
|
SC[C@@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](OP(=O)(O)O)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)[NH3+])CCC(=O)O)CCC(=O)O
| 1.5
| 5.823909
|
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]([NH3+])CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C)OP(=O)(O)O
| -0.437303
|
PRKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKENKVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIRKIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDFGTAKVLSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLPPFRAGNEYLIFQKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEMEGYGPLKAHPFFESVTWENLHQQTPPKLT
|
NC(=O)Nc1ccc2c(c1)[C@@H](C(=O)N2)[C@H]([C@H]1C=CC=N1)C
| 0.005
| 8.30103
|
C[C@@H]([C@H]1C=CC=N1)[C@@H]1C(=O)Nc2ccc(NC(N)=O)cc21
| 1.150727
|
TLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
|
COCCCOc1cc(ccc1OC)C(=O)N(C(C)C)C[C@@H]1C[NH2+]C[C@H]1NS(=O)(=O)Cc1ccccc1
| 0.008
| 8.09691
|
COCCCOc1cc(C(=O)N(C[C@@H]2C[NH2+]C[C@H]2NS(=O)(=O)Cc2ccccc2)C(C)C)ccc1OC
| 1.01987
|
VQLQESDAELVKPGASVKISCKASGYTFTDHVIHWVKQKPEQGLEWIGYISPGNGDIKYNEKFKGKATLTADKSSSTAYMQLNSLTSEDSAVYLCKRGYYVDYWGQGTTLTVSSAKTTPPSVYPLAPSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIE
|
CCCC[C@@H]([P@](=O)(Oc1ccccc1)O)NC(=O)CCC(=O)O
| 0.027
| 7.568636
|
CCCC[C@H](NC(=O)CCC(=O)O)[P@@](=O)(O)Oc1ccccc1
| 0.681205
|
ATSMAYLPQTIVLCELRHDASEASAPLGTSEIVLVPKWRLKERMKTGCVALVLCLNITVDPPDVCARIEAWIDPFSMAPPKALETIGKNLSTQYERWQPRARYKVQLDPTVDEVRKLCLTCRKYAKTERVLFHYNGHGVPKPTANGEIWVFNKSYTQYIPLPISELDSWLKTPSIYVFDCSAARMILNAFAELHDWGSSGSSGSSRDCILLAACDVHETLPQSVEFPADVFTSCLTTPIKMALKWFCRRSLLKEIIDESLIDRIPGRQNDRKTLLGELNWIFTAVTDTIAWNVLPHELFQRLFRQDLLVASLFRNFLLAERIMRSANCNPISHPMLPPTHQHHMWDAWDMAAEICLSQLPQLVLDPSTEFQPSPFFTEQLTAFEVWLDHGSEHKKPPEQLPIVLQVLLSQCHRFRALVLLGRFLDMGSWAVDLALSVGIFPYVLKLLQTTTNELRQILVFIWTKILALDKSCQIDLVKDGGHTYFIRFLDSSGAFPEQRAMAAFVLAVIVDGHRRGQEACLEANLIGVCLGHLEEPLFLQWLCLCLGKLWEDFMEAQIMGREANAFEKLAPLLSEPQPEVRAAAVFALGTLLDEFDDDEKIRAEDAIIKSLLDVVSDGSPLVRAEVAVALARFAFGHKQHLKLAAASYWAVYSQCVRAMFALAKDPSPRIASLGRRVLSIIGIEERSLLPLSTIYGWSCGHFSKPLSQEIAAKREEKEKFALEHIAKCQHSSISKLNNNPIANWDTRFETGTKTALLHPFSPIVVAADENERIRVWNYEEATLLNGFDNHDFPDKGISKLCLINELDDSLLLVASCDGSVRIWKNYATKGKQKLVTGFSSIQLNAVVDWQQQSGYLYASGETSTVTLWDLEKEQLVRSVPSESECGVTALSASQVHGGQLAAGFADGSLRLYDVRSPEPLVCATRPHQKVERVVGLSFQPGLDPAKVVSASQAGDIQFLDLRTTRDTYLTIDAHRGSLTALAVHRHAPIIASGSAKQLIKVFSLQGEQLGIIRYYPSFMAQKIGSVSCLTFHPYQVLLAAGAADSFVSIYTHD
|
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H]([NH3+])C)Cc1ccccc1)CC(=O)O)C
| 0.94
| 6.026872
|
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)[NH3+])C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
| -0.307188
|
HGVCWIYYPDGGSLVGEVNEDGEMTGEKIAYVYPDERTALYGKFIDGEMIEGKLATLMSTEEGRPHFELMPGNSVYHFDKSTSSCISTNALLPDPYESERVYVAESLISSAGEGLFSKVAVGPNTVMSFYNGVRITHQEVDSRDWALNGNTLSLDEETVIDVPEPYNHVSKYCASLGHKANHSFTPNCIFDMFVHPRFGPIKCIRTLRAVEADEELTVAYGYDHSPPEAPEWYQVELKAFQATQ
|
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CCC[NH3+])CC(=O)O)CCCC[NH2+]C)CO)NC(=O)[C@@H](NC(=O)C)CO
| 0.62
| 6.207608
|
C[NH2+]CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC[NH3+])C(=O)N[C@@H](C)C(=O)O
| -0.191322
|
SEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGAILQSFFTKMDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPALDEVRKEECDRKFRVKIRGIDIPVLPRNTDLTVFVEANIQHGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCQLLYYVNLLLIDHRFLLRRGEYVLHMWQISGFNADKLTSATNPDKENSMSISILLDNRAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKVTLDIKSLSAEKYDVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMITETGNLFHIDFGHILKERVPFVLTPDFLFVMGTSGKKTSPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLV
|
Cc1cc([C@H](Nc2ccccc2C(=O)O)C)c2n(c1)c(=O)cc(n2)N1CCOCC1
| 1.09
| 5.962574
|
Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1
| -0.348408
|
PTAREENVYMAKLAEQAERYEEMVEFMEKVSNSLGSEELTVEERNLLSVAYKNVIGARRASWRIISSIEQKEESRGNEEHVNSIREYRSKIENELSKICDGILKLLDAKLIPSAASGDSKVFYLKMKGDYHRYLAEFKTGAERKEAAESTLTAYKAAQDIATTELAPTHPIRLGLALNFSVFYYEILNSPDRACNLAKQAFDEAIAELDTLYKDSTLIMQLLRDNLTLWTSD
|
COC[C@H]1CC[C@@H]2C1=C[C@@]1(C)[C@@H](O)CC(=C1[C@H]([C@@H]([C@@H]2C)O)O[C@H]1O[C@H](COC(C=C)(C)C)[C@H]([C@@H]([C@H]1O)OC(=O)C)O)[C@@H](COC(=O)C)C
| 66
| 4.180456
|
C=CC(C)(C)OC[C@H]1O[C@H](O[C@@H]2C3=C([C@H](C)COC(C)=O)C[C@H](O)[C@]3(C)C=C3[C@@H](COC)CC[C@H]3[C@@H](C)[C@H]2O)[C@H](O)[C@@H](OC(C)=O)[C@@H]1O
| -1.490886
|
GMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGQAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKE
|
CCC(=O)N1CC(C1)NC(=O)Cn1c(C2CC2)c(c2c1c(C)cc(c2)Cl)C(=O)N1CCc2c(C1)cccc2OC
| 20
| 4.69897
|
CCC(=O)N1CC(NC(=O)Cn2c(C3CC3)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Cl)cc(C)c32)C1
| -1.158478
|
AYQYVNVVTINKVAVIEFNYGRKLNALSKVFIDDLMQALSDLNRPEIRCIILRAPSGSKVFSAGHDIHELPSGGRDPLSYDDPLRQITRMIQKFPKPIISMVEGSVWGGAFEMIMSSDLIIAASTSTFSMTPVNLGVPYNLVGIHNLTRDAGFHIVKELIFTASPITAQRALAVGILNHVVEVEELEDFTLQMAHHISEKAPLAIAVIKEELRVLGEAHTMNSDEFERIQGMRRAVYDSEDYQEGMNAFLEKRKPNFVGH
|
O=C(NCCNC(=O)[C@H](S(=O)(=O)O)C)CCNC(=O)[C@@H](C(CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O
| 7.1
| 5.148742
|
C[C@H](C(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)S(=O)(=O)O
| -0.870139
|
YVAALFFLIPLVALGFAAANFAAVVRKPEGTERMKEISSYIRSGADSFLAHETKAIFKVAIVIAILLMIFTTWQTGVAFLLGAVMSASAGIVGMKMATRANVRVAEAARTTKKIGPALKVAYQGGSVMGLSVGGFALLGLVLVYLIFGKWMGQVDNLNIYTNWLGINFVPFAMTVSGYALGCSIIAMFDRVGGGVYTKAADMAADLVGKTELNLPEDDPRNPATIADNVGDNVGDVAGLGADLLESFVGAIVSSIILASYMFPIYVQKIGENLVHQVPKETIQALISYPIFFALVGLGCSMLGILYVIVKKPSDNPQRELNISLWTSALLTVVLTAFLTYFYLKDLQGLDVLGFRFGAISPWFSAIIGIFSGILIGFWAEYYTSYRYKPTQFLGKSSIEGTGMVISNGLSLGMKSVFPPTLTLVLGILFADYFAGLYGVAIAALGMLSFVATSVSVDSYGPIADNAGGISEMCELDPEVRKITDHLDAVGNTTAAIGKGFAIGSAIFAALSLFASYMFSQISPSDIGKPPSLVLLLNMLDARVIAGALLGAAITYYFSGYLISAVTKAAMKMVDEIRRQAREIPGLLEGKAKPDYNRCIEITSDNALKQMGYPAFIAILTPLVTGFLLGAEFVGGVLIGTVLSGAMLAILTANSGGAWDNAKKYLEAGNLEGYGKGSEPHKALVIGDTVGDPLKDTVGPSLDILIKIMSVVSVIAVSIFKHVHLF
|
Nc1sc2c(n1)ccc(c2)CNC(=O)C1=C[C@H]2C(=N1)C=CC=C2
| 1.7
| 5.769551
|
Nc1nc2ccc(CNC(=O)C3=C[C@@H]4C=CC=CC4=N3)cc2s1
| -0.472151
|
QWTLEDFDIGRPLGKGKFGNVYLARERQSKFILALKVLFKTQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSRFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSNGELKIADFGWSTLDYLPPEMIHDEKVDLWSLGVLCYEFLVGMPPFEAHTYQETYRRISRVEFTFPDFVTEGARDLISRLLKHNASQRLTLAEVLEHPWIKANSS
|
C=CC=C=NC(=O)c1cccc(c1)NC(=O)CCCCCNc1[nH]cnc2-c1ncn2
| 2.9
| 5.537602
|
C=CC=C=NC(=O)c1cccc(NC(=O)CCCCCNc2[nH]cnc3ncnc2-3)c1
| -0.620849
|
PIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVP
|
Clc1ccc2c(c1)c(OC1CCCCC1)c(c(=O)[nH]2)C(C)C
| 0.63
| 6.200659
|
CC(C)c1c(OC2CCCCC2)c2cc(Cl)ccc2[nH]c1=O
| -0.195776
|
MSSLSRELVFLILQFLDEEKFKETVHKLEQESGFFFNMKYFEEKVHAGEWDEVEKYLSGFTKVDDNRYSMKIFFEIRKQKYLEALDRHDRAKAVDILVKDLKVFSTFNEELYKEITQLLTLENFRENEQLSKYGDTKSARSIMLIELKKLIEANPLFREKLVFPTLKASRLRTLINQSLNWQHQLCKNPPDIKTLFTDHTCT
|
[NH3+]CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)CC(C)C)CO)CC(C)C)CCC(=O)O)CC(C)C
| 16
| 4.79588
|
CC(C)C[C@H](NC(=O)C[NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O
| -1.096351
|
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSA
|
OCCN(c1ccc(cc1)c1nc2ccccc2c(=O)[nH]1)C
| 0.016
| 7.79588
|
CN(CCO)c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
| 0.826886
|
CSQKPSDKHLDAIPILYYIIFVIGFLVNIVVVTLFCCQKGPKKVSSIYIFNLAVADLLLLATLPLWATYYSYRYDWLFGPVMCKVFGSFLTLNMFASIFFITCMSVDRYQSVIYPFLSQRRNPWQASYIVPLVWCMACLSSLPTFYFRDVRTIEYLGVNACIMAFPPEKYAQWSAGIALMKNILGFIIPLIFIATCYFGIRKHLLKTNADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKYLKNRITRDQVLKMAAAVVLAFIICWLPFHVLTFLDALAWMGVINSCEVIAVIDLALPFAILLGFTNSCVNPFLYCF
|
C[NH2+]CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@H](CC)C)C(=O)O)CC1=NC=NC1)[C@H](CC)C)Cc1ccc(cc1)O)C(C)C)CCCNC(=N)N
| 0.00043
| 9.366531
|
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=NC=NC1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[NH2+]C)C(C)C)[C@@H](C)CC)C(=O)O
| 1.833797
|
ADCGLRPLFEKKSLEDKTERELLESYIIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF
|
CCCCOC(=O)[C@H]([C@H]([C@@H]1CC[C@H](CC1)[NH3+])NC(=O)[C@@H]1CC[C@@H]2N1C(=O)CN(C2)S(=O)(=O)Cc1ccccc1)O
| 0.0001
| 10
|
CCCCOC(=O)[C@@H](O)[C@@H](NC(=O)[C@@H]1CC[C@H]2CN(S(=O)(=O)Cc3ccccc3)CC(=O)N21)[C@H]1CC[C@H]([NH3+])CC1
| 2.239901
|
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
|
CNS(=O)(=O)Cc1ccc(cc1)N/N=C/1\C(=O)Nc2c1c1scnc1cc2
| 0.0057
| 8.244125
|
CNS(=O)(=O)Cc1ccc(N/N=C2\C(=O)Nc3ccc4ncsc4c32)cc1
| 1.114246
|
GSHSMRYFYTAMSRPGRGEPRFIAVGYVDDTQFVRFDSDAASPRTEPRAPWIEQEGPEYWDRNTQIFKTNTQTYRESLRNLRGYYNQSEAGSHIIQRMYGCDLGPDGRLLRGHDQSAYDGKDYIALNEDLSSWTAADTAAQITQRKWEAARVAEQLRAYLEGLCVEWLRRYLENGKETLQRADPPKTHVTHHPVSDHEATLRCWALGFYPAEITLTWQRDGEDQTELVETRPAGDRTFQKWAAVVVPSGEEQRYTCHVQHEGLPKPLTLRWEP
|
CC[C@@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O)[C@H](O)C)CC(C)C)[NH3+])C
| 4
| 5.39794
|
CC[C@H](C)[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O
| -0.710383
|
GEVVLLDFAAAGGELGWLTHPYGKGWDLMQNIMNDMPIYMYSVCNVMSGDQDNWLRTNWVYRGEAERIFIELKFTVRDCNSFPGGASSCKETFNLYYAESDLDYGTNFQKRLFTKIDTIAPDEITVSSDFEARHVKLNVEERSVGPLTRKGFYLAFQDIGACVALLSVRVYYKKAHHHH
|
CSCC[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])CO)C)CC(=O)O)CO
| 9.8
| 5.008774
|
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(C)C)C(=O)O
| -0.959869
|
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI
|
C#CCOc1ncc(nc1)C(=O)Nc1cc(F)c(c(c1)[C@@]1(C)NC(=N)S[C@@]2([C@H]1C2)COC)F
| 0.0004
| 9.39794
|
C#CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@@]3(C)NC(=N)S[C@@]4(COC)C[C@H]43)c2)cn1
| 1.853933
|
GTILLDLAPEDKEYQSVEEEMQSTIREHRDGGNAGGIFNRYNVIRIQKVVNKKLRERFCHRQKEVSEENHNHHNERMLFHGSPFINAIIHKGFDERHAGMFGAGIYFAENSSKSNQYVYGIGGGTGCPTHKDRSCYICHRQMLFCRVTLGKSFLQFSTIKMAHAPPGHHSVIGRYAEYVIYRGEQAYPEYLITYQIMKP
|
Fc1ccc(cc1)C(=O)[C@@H]1CC[N@H+](CC1)CC(=O)N(Cc1nc2CCOCc2c(=O)[nH]1)Cc1cccs1
| 0.0075
| 8.124939
|
O=C(c1ccc(F)cc1)C1CC[NH+](CC(=O)N(Cc2nc3c(c(=O)[nH]2)COCC3)Cc2cccs2)CC1
| 1.037838
|
GSAEAGITGTWSDQLGDTFIVTAGADGALTGTYENAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNSKNAHSATTWSGQYVGGADAKINTQWLLTSGTTNANAWKSTLVGHDTFTKVKP
|
N=C1N[C@@H]2[C@H](N1)[C@@H](SC2)CCCCC(=O)NCCCCCC(=O)O
| 0.59
| 6.229148
|
N=C1N[C@@H]2[C@H](CCCCC(=O)NCCCCCC(=O)O)SC[C@@H]2N1
| -0.177513
|
PSRTALSPGVLSPTRPVPNWIARPEYVGKPAAQEGSEPWVQTPEVIEKMRVAGRIAAGALAEAGKAVAPGVTTDELDRIAHEYLVDNGAYPSTLGYKGFPKSCCTSLNEVICHGIPDSTVITDGDIVNIDVTAYIGGVHGDTNATFPAGDVADEHRLLVDRTREATMRAINTVKPGRALSVIGRVIESYANRFGYNVVRDFTGHGIGTTFHNGLVVLHYDQPAVETIMQPGMTFTIEPMINLGALDYEIWDDGWTVVTKDRKWTAQFEHTLLVTDTGVEILTCL
|
CO[C@H]([C@@H]([C@H]([C@@H](/C=C/C(C)(C)C)O)O)O)C(=O)NCC(=O)N
| 0.62
| 6.207608
|
CO[C@@H](C(=O)NCC(N)=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C
| -0.191322
|
SKTVHYLKDYQTPAYHILKTDLHFDINEPQTVVKSRLTVEPQRVGEPLVLDGSAKLLSVKINGAAADYVLEGETLTIAGVPSERFTVEVETEILPAENKSLMGLYASGGNLFTQCEPEGFRKITFYIDRPDVMSKFTTTIVADKKRYPVLLSNGNKIDGGEFSDGRHWVKWEDPFSKPSYLFALVAGDLAVTEDYFTTMSGRNVKIEFYTTEADKPKVGFAVESLKNAMKWDETRFGLEYDLDIFMVVAVGDFNMGAMENKGLNIFNTKFVLADSRTATDTDFEGIESVVGHEYFHNWTGNRVTCRDWFQLSLKEGLTVFRDQEFSGDRASRAVRRIENIRLLRQHQFPEDAGPTAHPVRPASYEEMNNFYTMTVYEKGAEVVRMYHTLLGEEGFQKGMKLYFQRHDGQAVTCDDFRAAMADANGINLDQFALWYSQAGTPVLEAEGRLKNNIFELTVKQTVPPTPDMTDKQPMMIPVKVGLLNRNGEAVAFDYQGKRATEAVLLLTEAEQTFLLEGVTEAVVPSLLRGFSAPVHLNYPYSDDDLLLLLAHDSDAFTRWEAAQTLYRRAVAANLATLSDGVELPKHEKLLAAVEKVISDDLLDNAFKALLLGVPSEAELWDGAENIDPLRYHQAREALLDTLAVHFLPKWHELNRQAAKQENQSYEYSPEAAGWRTLRNVCRAFVLRADPAHIETVAEKYGEMAQNMTHEWGILSAVNGNESDTRNRLLAQFADKFSDDALVMDKYFALVGSSRRSDTLQQVRTALQHPKFSLENPNKARSLIGSFSRNVPHFHAEDGSGYRFIADKVIEIDRFNPQVAARLVQAFNLCNKLEPHRKNLVKQALQRIRAQEGLSKDVGEIVGKILD
|
OC([C@@H](C[P@@](=O)([C@H](CCc1ccccc1)[NH3+])O)Cc1ccccc1)O
| 0.302
| 6.519993
|
[NH3+][C@@H](CCc1ccccc1)[P@@](=O)(O)C[C@@H](Cc1ccccc1)C(O)O
| 0.008942
|
SLFELGKMILQETGKNPAKSYGVYGCNCGVGGRGKPKDATDRCCYVHKCCYKKLTGCDPKKDRYSYSWKDKTIVCGENNSCLKELCECDKAVAICLRENLDTYNKKYRYNYLKPFCKKADPC
|
O=C(Nc1cccc(c1)C(=O)Nc1cc(ccc1C)C(=O)Nc1ccc(c2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)Nc1cccc(c1)C(=O)Nc1cc(ccc1C)C(=O)Nc1ccc(c2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
| 0.6
| 6.221849
|
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1
| -0.182192
|
SAIERITKAAHLIDMNDIIREGNPTLRTVAEEVTFPLSDQEIILGEKMMQFLKHSQDPVMAEKMGLRGGVGLAAPQLDISKRIIAVLVPNIAYDLEAIMYNPKIVSHSVQDAALGEGEGCLSVDRNVPGYVVRHARVTVDYFDKDGEKHRIKLKGYNSIVVQHEIDHINGIMFYDRINEKDPFAVKDGLLIL
|
O=CN(C[C@H](C(=O)N1CCC[C@H]1C(=O)NC(=O)c1ccccc1)CC1CCCC1)O
| 0.00028
| 9.552842
|
O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)c1ccccc1
| 1.953237
|
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
|
CC[C@@H](Nc1nc(NCc2ccccc2)c2c(n1)n(cn2)C(C)C)CO
| 0.4
| 6.39794
|
CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
| -0.069304
|
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPT
|
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CCC(=O)N)[C@H](O)C)CCCCNC(=O)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[NH3+])CCCC[NH3+])C)CCCCNC(=O)C
| 19.5
| 4.709965
|
CC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)C[NH3+])C(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O
| -1.151429
|
GFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQCSGV
|
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@H](C(C)C)NC(=O)c1noc(c1)C)CC=C(C)C
| 70
| 4.154902
|
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC=C(C)C)CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C
| -1.507268
|
VTEEQVHHIVKQALQRYSEDRIGLADYALESGGASVISTRCSETYETKTALLSLFGIPLWYHSQSPRVILQPDVHPGNCWAFQGPQGFAVVRLSARIRPTAVTLEHVPKALSPNSTISSAPKDFAIFGFDEDLQQEGTLLGKFTYDQDGEPIQTFHFQAPTMATYQVVELRILTNWGHPEYTCIYRFRVHGEPAH
|
CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@H](O)C)CC(=O)N)[C@H](O)C)Cc1ccc(cc1)O)CCCNC(=N)N)CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)[NH3+])Cc1ccc(cc1)O
| 0.0456
| 7.341035
|
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O
| 0.535294
|
DVAIVKEGWLHKRGEYIKTWRPRYFLLKNDGTFIGYKERPQDEAPLNNFSVAQCQLMKTERPRPNTFIIRCLQWTTVIERTFHVETPEEREEWTTAIQTVADGLKKRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVISRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKTMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKSLLSGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTA
|
CCC(=O)Nc1cc(ccc1Cl)NC(=O)N[C@@H]1CC[N@H+](CC1)Cc1ccc(cc1)c1nc2CC=NC(=O)c2cc1c1ccccc1
| 0.0175
| 7.756962
|
CCC(=O)Nc1cc(NC(=O)NC2CC[NH+](Cc3ccc(-c4nc5c(cc4-c4ccccc4)C(=O)N=CC5)cc3)CC2)ccc1Cl
| 0.801936
|
DLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHTPLKGCPVHLVDSCPWPHCNPSCPT
|
O=C(Nc1cccnc1)COc1ccccc1C
| 33
| 4.481486
|
Cc1ccccc1OCC(=O)Nc1cccnc1
| -1.297902
|
VHRLHVGDAREVLASFPEASVHLVVTSPPYWTLPGQLGHIEDYEAFLDELDRVWREVFRLLVPGGRLVIVVGDVAVARFGRHLVFPLHADIQVRCRKLGFDNLNPIIWHKHTNPYEPGAIIKTEIEYILMQRKPGGYRKPTQEQREKSRLPKEDFHRFFRQIWDDIPPFPLELAERLVRMFSFVGDVVLDPFAGTGTTLIAAARWGRRALGVELVPRYAQLAKERFAREVPGFSLEVLD
|
C[S@H](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)[NH3+]
| 43
| 4.366531
|
C[S@@H](CC[C@H]([NH3+])C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
| -1.371597
|
TTIAGLVFQDGVILGADTRATNDSVVADKSCEKIHFIAPKIYCCGAGVAADAEAVTQLIGSNIELHSLYTSREPRVVSALQMLKQHLFKYQGHIGAYLIVAGVDPTGSHLFSIHAHGSTDVGYYLSLGSGSLAAMAVLESHWKQDLTKEEAIKLASDAIQAGIWNDLGSGSNVDVCVMEIGKDAEYLRNYLTPNVREEKQKSYKFPRGTTAVLKESIVNICDIQEE
|
N#N=N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(cc1)C=N)CCS(=O)(=O)C)CO)CC(C)C)Cc1ccccc1
| 0.525
| 6.27984
|
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CO)C(=O)N[C@H](CCS(C)(=O)=O)Cc1ccc(C=N)cc1
| -0.145015
|
MSTDYWLNFTDGGGIVNAVNGSGGNYSVNWSNTGSFVVGKGWTTGSPFRTINYNAGVWAPNGWGALALVGWTRSPLIAYYVVDSWGTARWTGTYKGTVKSDGGTYDIYTTTRYNAPSIDGDRTTFTQYWSVRQSKRPTGSNATITFSNHVNAWKSHGMNLGSNWAYQVMATAGYQSSGSSNVTVW
|
CCC(=O)N(c1ccccc1)[C@@H]1CC[N@H+](CC1)CCc1ccccc1
| 5.9
| 5.229148
|
CCC(=O)N(c1ccccc1)C1CC[NH+](CCc2ccccc2)CC1
| -0.818592
|
KSKAELQSEERKRIDELIESGKEEGMKIDLIDGKGRGVIATKQFSRGDFVVEYHGDLIEITDAKKREALYAQDPSTGCYMYYFQYLSKTYCVDATRETNRLGRLINHSKSGNCQTKLHDIDGVPHLILIASRDIAAGEELLYDYGDRSKASIEAHPWLKH
|
CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)CC(C)C)C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])[NH3+])CCCNC(=N)N)CCCNC(=N)N
| 0.14
| 6.853872
|
CCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
| 0.222984
|
IFSDRYKGQRVLGKGSFGEVILCKDKITGQECAVKVISKRQVKQKTDKESLLREVQLLKQLDHPNIMKLYEFFEDKGYFYLVGEVYTGGELFDEIISRKRFSEVDAARIIRQVLSGITYMHKNKIVHRDLKPENLLLESKSKDANIRIIDFGLSTHFEASKKMKDKIGTAYYIAPEVLHGTYDEKCDVWSTGVILYILLSGCPPFNGANEYDILKKVEKGKYTFELPQWKKVSESAKDLIRKMLTYVPSMRISARDALDHEWIQTYTKEQISVDVPSLDNAILNIRQFQGTQKLAQAALLYMGSKLTSQDETKELTAIFHKMDKNGDGQLDRAELIEGYKELMRMKGQDASMSAVEHEVDQVLDAVDFDKNGYIEYSEFVTVAMDRKTLLSRERLERAFRMFDSDNSGKISSTELATIFGVSDVDSETWKSVLSEVDKNNDGEVDFDEFQQMLLKLCGN
|
Nc1ncnc2c1c(Cc1cccc3c1cccc3)nn2C(C)C
| 0.066
| 7.180456
|
CC(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc21
| 0.43235
|
KKMSIVLAPFSGGQPHSGVELGPDYLLKQGLQQDMEKLGWDTRLERVFDGKVVEARKASDNGDRIGRVKRPRLTAECTEKIYKCVRRVAEQGRFPLTIGGDHSIALGTVAGVLSVHPDAGVIWVDAHADINTMSGTVSGNLHGCPLSILLGLDRENIPECFSWVPQVLKPNKIAYIGLRAVDDEEKKILHDLNIAAFSMHHVDRYGIDKVVSMAIEAVSPKGTEPVMVSYDVDTIDPLYVPATGTPVRGGLSFREALFLCERIAECGRLVALDVVECNPLLAATESHVNDTISVGCAIARCMMGETLLYT
|
O=NC(=N)NCC[C@@H](C(=O)O)[NH3+]
| 50
| 4.30103
|
N=C(N=O)NCC[C@H]([NH3+])C(=O)O
| -1.413589
|
TATFHRCAKDPWRLPGTYVVVLKEETHLSQSERTARRLQAQAARRGYLTKILHVFHGLLPGFLVKMSGDLLELALKLPHVDYIEEDSSVFAQ
|
OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)C(C)C)CC1=CN=C2[C@H]1C=CC=C2)CC(=O)O)CC(C)C)Cc1ccc(cc1)O)CCC(=O)O)CCC(=O)O)CC1=CN=C2[C@@H]1C=CC=C2)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](O)C)[NH2+][C@H](O)C)Cc1ccccc1
| 0.66
| 6.180456
|
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CN=C2C=CC=C[C@H]12)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]([NH2+][C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@@H]12)C(=O)N[C@H](C(N)=O)C(C)C
| -0.208728
|
NFNVAHGLAWSYYIGYLRLILPELQARIRTYNQHYNNLLRGAVSQRLYILLPLDCGVPDNLSMADPNIRFLDKLPQQRVYSNSIYELLENGQRAGTCVLEYATPLQTLFAMSQYSQAGFSREDRLEQAKLFCRTLEDILADAPESQNNCRLIAYQEPFSLSQEVLRHLRQEEKEEVTV
|
O[C@@H]1[C@@H]2O[P@@](=O)(O)OC[C@H]3O[C@H]([C@@H]([C@@H]3O[P@](=O)(OC[C@H]2O[C@H]1n1cnc2c1nc(N)[nH]c2=O)O)O)n1cnc2c1nc(N)[nH]c2=O
| 4.42
| 5.354578
|
Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@@H]4[C@@H](CO[P@](=O)(O)O[C@H]3[C@H]2O)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H]4O)c(=O)[nH]1
| -0.738182
|
ADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK
|
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCC[NH3+])CCCNC(=N)N)CCSC)CC(C)C)CCSC)CS)C)Cc1ccccc1)CC(C)C)C(C)C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[NH3+])CCCC[NH3+])CC(C)C
| 0.0001
| 10
|
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CC(C)C)C(C)C)C(C)C)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[NH3+])C(=O)O
| 2.239901
|
GSHSMRYFFTSVSRPGRGEPRFIAVGYVDDTQFVRFDSDAASQRMEPRAPWIEQEGPEYWDGETRKVKAHSQTHRVDLGTLRGYYNQSEAGSHTVQRMYGCDVGSDWRFLRGYHQYAYDGKDYIALKEDLRSWTAADMAAQTTKHKWEAAHVAEQLRAYLEGTCVEWLRRYLENGKETLQRTDAPKTHMTHHAVSDHEATLRCWALSFYPAEITLTWQRDGEDQTQDTELVETRPAGDGTFQKWAAVVVPSGQEQRYTCHVQHEGLPKPLTLRWE
|
CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](O)C)C)C(C)C)NC(=O)[C@@H]([C@@H](CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N)[NH3+])CC(C)C)O)O
| 7.33
| 5.134896
|
CSCC[C@H](NC(=O)[C@H](O)[C@H](O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])CC(N)=O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)C(C)C
| -0.879015
|
FHKIRNEDLIFNESLGQGTFTKIFKGVRREVGDYGQLHETEVLLKVLDKAHRNYSESFFEAASMMSKLSHKHLVLNYGVCVCGDENILVQEFVKFGSLDTYLKKNKNCINILWKLEVAKQLAAAMHFLEENTLIHGNVCAKNILLIREEDRKTGNPPFIKLSDPGISITVLPKDILQERIPWVPPECIENPKNLNLATDKWSFGTTLWEICSGGDKPLSALDSQRKLQFYEDRHQLPAPKAAELANLINNCMDYEPDHRPSFRAIIRDLNSL
|
O=C(NC1=CN=N[C@H]1C1=N[C@@H]2C(=N1)C=C(C=C2)C[NH+]1CCOCC1)NC1CC1
| 1.323
| 5.87844
|
O=C(NC1=CN=N[C@H]1C1=N[C@H]2C=CC(C[NH+]3CCOCC3)=CC2=N1)NC1CC1
| -0.402344
|
SDLIPAPPLSKVPLQQNFQDNQFHGKWYVVGAGNAILREDKDPQKMFATIYELKEDKSYNVTSVLFRKKKCDYWIRTFVPGSQPGEFTLGNIKSYPGLTSYLVRVVSTNYNQHAMVFFKWVSQNREYFNITLYGRTKELTSELKENFIRFSKSLGLPENHIVFPVPIDQCIDGSAWSHPQFEK
|
Oc1cccc(c1)N(=O)=O
| 4.8
| 5.318759
|
O=[N+]([O-])c1cccc(O)c1
| -0.761144
|
KKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKENKVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIRKIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDFGTAKVLSANSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLPPFRAGNEYLIFQKIIKLEYDFPAAFFPKARDLVEKLLVLDATKRLGCEEMEGYGPLKAHPFFESVTWENLHQQTPPKLT
|
O=C(c1cccn(c1=O)Cc1ccc(c(c1)F)F)N[C@H](c1ccccc1)COc1ccc2c(c1)[nH]c(=O)[nH]2
| 0.002
| 8.69897
|
O=C(N[C@@H](COc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
| 1.405838
|
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI
|
FCOc1cnc(cn1)C(=O)Nc1ccc(c(c1)[C@@]1(C)NC(=N)SCC21CCS(=O)(=O)CC2)F
| 0.0038
| 8.420217
|
C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)NC(=N)SCC12CCS(=O)(=O)CC2
| 1.227135
|
LVHGGPCDKTSHPYQAALYTSGHLLCGGVLIHPLWVLTAAHCKKPNLQVFLGKHNLGQQESSQEQSSVVRAVIHPDYDAASHDQDIMLLRLARPAKLSELIQPLPLERDCSAQTTSCHILGWGKTADGDFPDTIQCAYIHLVSREECEHAYPGQITQNMLCAGDEKYGKDSCQGDSGGPLVCGDHLRGLVSWGNYPCGSKEKPGVYTNVCRYTNWIQKTIQAK
|
NC(=N)c1ccc(cc1OCc1cccnc1)NCc1[nH]cc(n1)c1ccccc1
| 3.01
| 5.521433
|
N=C(N)c1ccc(NCc2nc(-c3ccccc3)c[nH]2)cc1OCc1cccnc1
| -0.631214
|
APGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKV
|
FC[C@@H]1[NH2+]Cc2c(C1)ccc(c2)S(=O)(=O)N1CCSCC1
| 0.315
| 6.501689
|
O=S(=O)(c1ccc2c(c1)C[NH2+][C@@H](CF)C2)N1CCSCC1
| -0.002792
|
SPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVICQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAGIR
|
N#Cc1cc(cc(c1)Cl)Oc1cc(ccc1Cl)OCc1nnc2-c1ccc([nH]2)N
| 0.0004
| 9.39794
|
N#Cc1cc(Cl)cc(Oc2cc(OCc3nnc4[nH]c(N)ccc3-4)ccc2Cl)c1
| 1.853933
|
KSKLAKPIQDLIKMIFDVESMKKAMVEFEIDLQKMPLGKLSKRQIQSAYSILNEVQQAVSDGGSESQILDLSNRFYTLIPHDFGMKKPPLLSNLEYIQAKVQMLDNLLDIEVAYSLLRGGNEDGDKDPIDINYEKLRTDIKVVDKDSEEAKIIKQYVKNTHAATHNAYDLKVVEIFRIEREGESQRYKPFKQLHNRQLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQADPIGLILLGEVALGNMYELKNASHITKLPKGKHSVKGLGKTAPDPTATTTLDGVEVPLGNGISTGINDTCLLYNEYIVYDVAQVNLKYLLKLKFNYKT
|
O=C1NC(=O)c2c3c1cccc3c(cc2)N
| 0.18
| 6.744728
|
Nc1ccc2c3c(cccc13)C(=O)NC2=O
| 0.153014
|
GELSKDGDLIVSMRILGKKRTKTWHKGTLIAIQTVGPGKKYKVKFDNKGKSLLSGNHIAYDYHPPADKLYVGSRVVAKYKDQVWLYAGIVAETPNVKNKLRFLIFFDDGYASYVTQSELYPICRPLKKTWEDIEDISCRDFIEEYVTAYPNRPMVLLKSGQLIKTEAEGTWWKSRVEEVDGSLVRILFLDDKRCEWIYRGSTRLEPMFSMK
|
CNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)C)C)CCCCNC(=O)C)C)C
| 174
| 3.759451
|
CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(C)=O)[C@@H](C)O
| -1.760784
|
WMPAYACQRPTPLTHHNTGLSEALEILAEAAGFEGSEGRLLTFCRAASVLKALPSPVTTLSQLQGLPHFGEHSSRVVQELLEHGVCEEVERVRRSERYQTMKLFTQIFGVGVKTADRWYREGLRTLDDLREQPQKLTQQQKAGLQHHQDLSTPVLRSDVDALQQVVEEAVGQALPGATVTLTGGFRRGKLQGHDVDFLITHPKEGQEAGLLPRVMCRLQDQGLILYHQHQHSCCAFERSFCIFRLPQPGSWKAVRVDLVVAPVSQFPFALLGWTGSKLFQRELRRFSRKEKGLWLNSHGLFDPEQKTFFQAASEEDIFRHLGLEYLPPEQRNA
|
O[C@H]1C[C@@H](O[C@@H]1CO[P@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)n1ccc(=N)[nH]c1=O
| 1.95
| 5.709965
|
N=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1
| -0.51035
|
MDVFLMIRRHKTTIFTDAKESSTVFELKRIVEGILKRPPDEQRLYKDDQLLDDGKTLGECGFTSQTARPQAPATVGLAFRADDTFEALCIEPFSSPPELPDVMKPQ
|
CSCC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)C)CCC(=O)O)CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]([NH3+])C)CC(C)C)C)O)Cc1ccc(cc1)O
| 0.196
| 6.707744
|
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)[NH3+])[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
| 0.129305
|
NGNSLSAAELTCGMIMCLARQIPQATASMKDGKWERKKFMGTELNGKTLGILGLGRIGREVATRMQSFGMKTIGYDPIISPEVSASFGVQQLPLEEIWPLCDFITVHTPLLPSTTGLLNDNTFAQCKKGVRVVNCARGGIVDEGALLRALQSGQCAGAALDVFTEEPPRDRALVDHENVISCPHLGASTKEAQSR
|
O=c1[nH]oc2c1cccc2
| 6,500
| 2.187087
|
O=c1[nH]oc2ccccc12
| -2.768793
|
WCYEVQAESCLVPVKWGGNCQKDRQSPINIVTTKAKVDKKLGRFFFSGYDKKQTWTVQNNGHSVMMLLENKASISGGGLPAPYQAKQLHLHWSDLPYKGSEHSLDGEHFAMEMHIVHEKEKPEDEIAVLAFLVEAGTQVNEGFQPLVEALSNIPKPEMSTTMAESSLLDLLPKEEKLRHYFRYLGSLTTPTCDEKVVWTVFREPIQLHREQILAFSQKLYYDKEQTVSMKDNVRPLQQLGQRTVIKS
|
COCCCNC(=O)c1cc(cnc1Sc1ccccc1)S(=O)(=O)N
| 0.246
| 6.609065
|
COCCCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1ccccc1
| 0.066044
|
EWEVAREKITMSRELGQGSFGMVYEGVAKGVVKDEPETRVAIKTVNEAASMRERIEFLNEASVMKEFNCHHVVRLLGVVSQGQPTLVIMELMTRGDLKSYLRSLRPPSLSKMIQMAGEIADGMAYLNANKFVHRDLAARNCMVAEDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMSPESLKDGVFTTYSDVWSFGVVLWEIATLAEQPYQGLSNEQVLRFVMEGGLLDKPDNCPDMLFELMRMCWQYNPKMRPSFLEIISSIKEEMEPGFREVSFYYSEEN
|
COc1cc(ccc1N1CCOCC1)Nc1nccc(n1)Nc1cnc2c(c1)cccc2
| 0.0024
| 8.619789
|
COc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)ccc1N1CCOCC1
| 1.355076
|
DVQQKLAELERQSGGRLGVALINTADNSQILYRADERFAMCSTSKVMAAAAVLKKSESEPNLLNQRVEIKKSDLVNYNPIAEKHVNGTMSLAELSAAALQYSDNVAMNKLIAHVGGPASVTAFARQLGDETFRLDRTEPTLNTAIPGDPRDTTSPRAMAQTLRNLTLGKALGDSQRAQLVTWMKGNTTGAASIQAGLPASWVVGDKTGSGGYGTTNDIAVIWPKDRAPLILVTYFTQPQPKAESRRDVLASAAKIVTD
|
O=CN1C[C@@H](CC[C@H]1C(=O)NNC(=O)C1C[NH2+]C1)[NH2+]OS(=O)(=O)O
| 0.01
| 8
|
O=CN1C[C@H]([NH2+]OS(=O)(=O)O)CC[C@H]1C(=O)NNC(=O)C1C[NH2+]C1
| 0.957743
|
DILLTQSPVILSVSPGERVSFSCRASQSIGTNIHWYQQRTNGSPRLLIKYASESISGIPSRFSGSGSGTDFTLSINSVESEDIADYYCQQNNNWPTTFGAGTKLELKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRG
|
[NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)NCCCO)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCCNC1=O)CCC(=O)N)Cc1ccccc1)CC(=O)O)[C@H](O)C
| 2.3
| 5.638272
|
CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)NCCCO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCCCNC(=O)[C@H](CCCC[NH3+])NC1=O
| -0.556311
|
WMPAYACQRPTPLTHHNTGLSEALEILAEAAGFEGSEGRLLTFCRAASVLKALPSPVTTLSQLQGLPHFGEHSSRVVQELLEHGVCEEVERVRRSERYQTMKLFTQIFGVGVKTADRWYREGLRTLDDLREQPQKLTQQQKAGLQHHQDLSTPVLRSDVDALQQVVEEAVGQALPGATVTLTGGFRRGKLQGHDVDFLITHPKEGQEAGLLPRVMCRLQDQGLILYHQHQHAFERSFCIFRLPQPGSWKAVRVDLVVAPVSQFPFALLGWTGSKLFQRELRRFSRKEKGLWLNSHGLFDPEQKTFFQAASEEDIFRHLGLEYLPPEQRNA
|
O[C@@H]1[C@@H](CO[P@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
| 0.71
| 6.148742
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
| -0.22906
|
KPVVAIVGRPNVGKSTIFNRIAGERISRIYSSAEWLNYDFNLIDTGGPFLAQIRQQAEIAMDEADVIIFMVNGREGVTAADEEVAKILYRTKKPVVLAVNKLYDFYSLGFGEPYPISGTHGLGLGDLLDAVAEHFKNIPETKYNEEVIQFCLIGRPNVGKSSLVNAMLGEERVIVSNDAVDTSFTYNQQEFVIVDTAGMRKKGKVYETTEKYSVLRALKAIDRSEVVAVVLDGEEGIIEQDKRIAGYAHEAGKAVVIVVNKWDAVDKDESTMKEFEENIRDHFQFLDYAPILFMSALTKKRIHTLMPAIIKASENHSLRVQTNVLNDVIMDAVAMNPTPTHNGSRLKIYYATQVSVKPPSFVVFVNDPELMHFSYERFLENRIRDAFGFEGTPIKIFARARK
|
O[C@@H]1[C@@H](CO[P@](=O)(O[P@@](=O)(CP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=N)[nH]c2=O
| 25.700001
| 4.590067
|
N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1
| -1.228293
|
SKLTEGQYVLCRWTDGLYYLGKIKRVSSSKQSCLVTFEDNSKYWVLWKDIQHAGVPGE
|
[NH3+]CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)CCCNC(=N)N)CC1=NC=NC1)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CNC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]([NH3+])C)CCCC[N+](C)(C)C
| 29
| 4.537602
|
CC(C)[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)[NH3+])[C@@H](C)O)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
| -1.261927
|
EVLITGLRTRAVNVPLAYPVHTAVGTVGTAPLVLIDLATSAGVVGHSYLFAYTPVALKSLKQLLDDMAAMIVNEPLAPVSLEAMLAKRFCLAGYTGLIRMAAAGIDMAAWDALGKVHETPLVKLLGANARPVQAYDSHSLDGVKLATERAVTAAELGFRAVKTKIGYPALDQDLAVVRSIRQAVGDDFGIMVDYNQSLDVPAAIKRSQALQQEGVTWIEEPTLQHDYEGHQRIQSKLNVPVQMGENWLGPEEMFKALSIGACRLAMPDAMKIGGVTGWIRASALAQQFGIPMSSHLFQEISAHLLAATPTAHWLERLDLAGSVIEPTLTFEGGNAVIPDLPGVGIIWREKEIGKYLV
|
OC(=O)[C@](c1ccccc1)(O)C
| 67
| 4.173925
|
C[C@@](O)(C(=O)O)c1ccccc1
| -1.495073
|
GSHMTYPKYLLSPETIEALRKPTFDVWLWEPNEMLSCLEHMYHDLGLVRDFSINPVTLRRWLFCVHDNYRNNPFHNFRHCFCVAQMMYSMVWLCSLQEKFSQTDILILMTAAICHDLDHPGYNNTYQINARTELAVRYNDISPLENHHCAVAFQILAEPECNIFSNIPPDGFKQIRQGMITLILATDMARHAEIMDSFKEKMENFDYSNEEHMTLLKMILIKCCDISNEVRPMEVAEPWVDCLLEEYFMQSDREKSEGLPVAPFMDRDKVTKATAQIGFIKFVLIPMFETVTKLFPMVEEIMLQPLWESRDRYEELKRIDDAMKELQK
|
O=c1[nH]c(nc2c1cnn2C1CCCC1)[C@H]([N@@H+]1C[C@@H](C1)Oc1ccccc1)C
| 0.011
| 7.958607
|
C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)[NH+]1CC(Oc2ccccc2)C1
| 0.931207
|
QATLKESGPGILQSSQTLSLTCSFSGFSLSTSGMGVSWIRQPSGKGLEWLAHIYWDDDKRYNPSLKSRLTISKDTSRKQVFLKITSVDPADTATYYCVRRPITPVLVDAMDYWGQGTSVTVSSAKTTPPSVYPLAPSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPR
|
NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)CC1=NC=NC1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCC(=O)O)Cc1ccccc1
| 0.0545
| 7.263604
|
C[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](CC(=O)O)C(=O)O
| 0.485655
|
ASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV
|
COc1cccc(c1OC(=O)C1=C2[Ru]345(C1=C3[C@H]24)(C=O)c1cc2nc(C)nc(c2cc1[C@@H]1[N@]5CCCC1)N)OC
| 0.006
| 8.221848
|
COc1cccc(OC)c1OC(=O)C1=C2[C@H]3C4=C1[Ru]2431(C=O)c2cc3nc(C)nc(N)c3cc2[C@H]2CCCCN21
| 1.099965
|
RDFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECRFYALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSSTSCHDGKTRMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESECVCHNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLAGTAKHIEECSCYGERAEITCTCRDNWQGSNRPVIRIDPVAMTHTSQYICSPVLTDNPRPNDPTVGKCNDPYPGNNNNGVKGFSYLDGVNTWLGRTISIASRSGYEMLKVPNALTDDKSKPTQGQTIVLNTDWSGYSGSFMDYWAEGECYRACFYVELIRGRPKEDKVWWTSNSIVSMCSSTEFLGQWDWPDGAKIEYFL
|
CCCN(C(=O)[C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)[NH3+])C(=O)O)CCc1ccccc1
| 0.002
| 8.69897
|
CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H]([NH3+])[C@H]1NC(C)=O
| 1.405838
|
TYQYNMNFEKLGKCIIINNKNFDKVTGMGVRNGTDKDAEALFKCFRSLGFDVIVYNDCSCAKMQDLLKKASEEDHTNAACFACILLSHGEENVIYGKDGVTPIKDLTAHFRGDRCKTLLEKPKLFFIQACKIPVEADFLFAYSTSWRSPGRGSWFVQALCSILEEHGKDLEIMQILTRVNDRVARHFKQIPCVVSMLTKELYFSQ
|
CC(=O)c1ccccc1Sc1ccccc1C(=O)O
| 5,470
| 2.262013
|
CC(=O)c1ccccc1Sc1ccccc1C(=O)O
| -2.72076
|
SYRHSFHAGNHADVLKHTVQSLIIESLKEKDKPFLYLDTHAGAGRYQLGRTGKYLEGIARIWQQDDLPAELEAYINVVKHFNRSGQLRYYPGSPLIARQLLREQDSLQLTELHPSDYPLLRSEFQKDSRARVEKADGFQQLKAKLPPVSRRGLILIDPPYEMKTDYQAVVSGIAEGYKRFATGTYALWYPVVLRQQIKRMIHDLEATGIRKILQIELAVLPDSDRRGMTASGMIVINPPWKLEQQMNNVLPWLHSKLVPAGTGHATVSWIVPE
|
OC[C@@H]1O[C@@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCCC[N@@H+](C[C@@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)[NH3+]
| 30
| 4.522879
|
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C[N@H+](CCCNc2ncnc3c2ncn3[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)CC[C@H]([NH3+])C(=O)O)[C@@H](O)[C@H]1O
| -1.271366
|
KMDYDFKVKLSSERERVEDLFEYEGCKVGRGTYGHVYKAKRKDGKDDKDYALKQIEGTGISMSACREIALLRELKHPNVISLQKVFLSHADRKVWLLFDYAEHDLWHIIKFHRASLPRGMVKSLLYQILDGIHYLHANWVLHRDLKPANILVMGEGPERGRVKIADMGFAVTFWYRAPELLLGARHYTKAIDIWAIGCIFAELLTSEPIFHCRNPYHHDQLDRIFNVMGFPADKDWEDIKKMPEHSTLMKDFRRNTYTNCSLIKYMEKHKVKPDSKAFHLLQKLLTMDPIKRITSEQAMQDPYFLEDPLPTSDVFAGCQIPYPKREFL
|
NC(=O)Nc1cc(nn1c1ccc(cc1)C)C(C)(C)C
| 3.24
| 5.489455
|
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(N)=O)cc1
| -0.651715
|
KETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV
|
O[C@H]1C[C@@H](O[C@@H]1C[NH+]1CCCCC1)n1cc(C)c(=O)[nH]c1=O
| 396
| 3.402305
|
Cc1cn([C@H]2C[C@H](O)[C@@H](C[NH+]3CCCCC3)O2)c(=O)[nH]c1=O
| -1.989743
|
TPQNITDLCAEYHNTQIYTLNDKIFSYTESLAGKREMAIITFKNGAIFQVEVPGSQHIDSQKKAIERMKDTLRIAYLTEAKVEKLCVWNNKTPHAIAAISMAN
|
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)NC(=O)C)O)[C@@H]([C@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O
| 30,000
| 1.522879
|
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
| -3.194603
|
ALNPELVQAVQHVVIGSSLIVHFNEVIGRHFGCVYHGTLLDGKKIHCAVKSLNRIDIGEVSQFLTEGIIMKDFSHPNVLSLLGICSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLARDMHDKEYYSVAKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIGEHYVHVNAT
|
CC[N@@H+]1CC[C@@H](CC1)CCNC(=O)Nc1nc2c(s1)cc(cc2)Sc1nnc2n1nc(cc2)c1cccs1
| 0.023
| 7.638272
|
CC[NH+]1CCC(CCNC(=O)Nc2nc3ccc(Sc4nnc5ccc(-c6cccs6)nn45)cc3s2)CC1
| 0.725847
|
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
|
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]([C@H](CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)CCC(=O)O)C)C(C)C)O)CC(C)C)CC(=O)N)C(C)C)CCC(=O)O)CO)[C@H](CC)C)CCC(=O)O)CCC(=O)O)[C@H](O)C)[NH3+]
| 0.04
| 7.39794
|
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)C(C)C
| 0.571775
|
PKETTIFAMHLGKALDPNLPVFVKAEKDTNIKLVNVASQNQTDQIQAYNLMLTEGKLPDIVSYELSADLENLGIEGGLIPLEDLINQHAPNLKKFFEENPRYKKDAVAVDGHIYMIPNYYDYFNIKVSQGYFIRQDWLEKLGLKEPRTVDELYTTLKAFREKDPNGNGKKDEVPFFVRANNVRKVLTSLVDLFKASPIWYEENGMVKYGPAQKEFKHAIKELSKWYKEGLIDEEIFTRGLESRDYLLSNNLGGATDDWIASTSSYNRNLADKIPGFNLKLVLPYELNGNAKTRHARTTYLGGWGISKDAKDPVSLIKYFDYWYSVEGRRLWNFGIEGSEYTLVDGKPVFTDKVLKNPDGKTPLAVLREVGAQYRLGAFQDAQYELGWASESAKAGYKYYMDNDVVLDELPILKYTKEKSKEFVSIDTAMRAVVEEKAQQWILGSGDIDKEWDAYIKRLENLGLSKAEQIQNEAF
|
OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC(=C[C@@H]([C@H]1O)O)C(=O)O)NC(=O)C
| 1.6
| 5.79588
|
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1O
| -0.455272
|
Subsets and Splits
Filter Sequences by SMILES Count
Identifies sequences with a high diversity of molecular structures, which could reveal interesting patterns in molecular biology or chemistry research.