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
|
|---|---|---|---|---|---|
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNP
|
Cl[C@@H]1C=C(Cl)C(=O)N=C1Cl
| 3.34
| 5.476254
|
O=C1N=C(Cl)[C@H](Cl)C=C1Cl
| -0.660178
|
HMIQAYLGLGSNIGDRESQLNDAIKILNEYDGISVSNISPIYETAPVGYTEQPNFLNLCVEIQTTLTVLQLLECCLKTEECLHRIRKERWGPRTLDVDILLYGEEMIDLPKLSVPHPRMNERAFVLIPLNDIAANVVEPRSKLKVKDLVFVDDSVKRY
|
Brc1ccc(cc1)C(=O)CSc1nc2c([nH]1)c(=O)[nH]c(=N)[nH]2
| 0.57
| 6.244125
|
N=c1[nH]c(=O)c2[nH]c(SCC(=O)c3ccc(Br)cc3)nc2[nH]1
| -0.167911
|
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGSVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVASIKAASSTEKFPDGFWLGEQLVCWQAPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
|
N#Cc1ccc(nc1)C(=O)Nc1ccc(c(c1)[C@@]1(C)NC(=N)O[C@@H]([C@@H]1F)C(F)(F)F)F
| 0.013
| 7.886056
|
C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)NC(=N)O[C@H](C(F)(F)F)[C@@H]1F
| 0.884696
|
SFHRVDQKEITQLSHLGQGTRTNVYEGRLRELRVVLKVLDPSHHDIALAFYETASLMSQVSHTHLAFVHGVCVRGPENIMVTEYVEHGPLDVWLRRERGHVPMAWKMVVAQQLASALSYLENKNLVHGNVCGRNILLARLGLAEGTSPFIKLSDPGVGLGALSREERVERIPWLAPECLPSTAMDKWGFGATLLEICFDGEAPLQSRSPSEKEHFYQRQHRLPEPSCPQLATLTSQCLTYEPTQRPSFRTILRDLT
|
CNC(=O)c1cnc(cc1Nc1cccc(c1OC)C(=O)NCc1ccccn1)Nc1ncc(c(c1)C)F
| 0.0003
| 9.522879
|
CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(C(=O)NCc2ccccn2)c1OC
| 1.934028
|
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
|
CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc(c(c1)OC)C[NH3+])[N@@H+]1CCc2c(C1)ncnc2OCCC1CC1
| 0.006
| 8.221848
|
CNC(=O)[C@@H]1C[C@H]([N@@H+]2CCc3c(ncnc3OCCC3CC3)C2)CN1C(=O)c1ccc(C[NH3+])c(OC)c1
| 1.099965
|
TVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGEC
|
OCC[C@@H](C(=O)O)O/N=C\1/C(=O)Nc2c1cc(c1ccc(cc1)S(=O)(=O)N(C)C)c1c2C[N@H+](CC1)C
| 0.394
| 6.404504
|
CN(C)S(=O)(=O)c1ccc(-c2cc3c(c4c2CC[N@H+](C)C4)NC(=O)/C3=N/O[C@@H](CCO)C(=O)O)cc1
| -0.065096
|
WQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP
|
CC(=O)Nc1cccc(c1)c1cc(cc(c1)c1ccc2c(c1)nccc2)C(=O)O
| 49
| 4.309804
|
CC(=O)Nc1cccc(-c2cc(C(=O)O)cc(-c3ccc4cccnc4c3)c2)c1
| -1.407964
|
PIPEVLKNYMDAQYYGEIGIGTPPQCFTVVFDTGSSNLWVPSIHCKLLDIACWIHHKYNSDKSSTYVKNGTSFDIHYGSGSLSGYLSQDTVSVPCQS
|
COc1cc(CNC(=O)[C@@H](Cc2ccccc2)NC(=N)NC(=O)Cc2ccc(c(c2)OC)OC)ccc1OC
| 0.058
| 7.236572
|
COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)cc1OC
| 0.468325
|
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
|
FC(CC1=CN=C2[C@@H]1C=C(C=C2)C[C@@H]1CS(=O)(=O)C[C@@H]([C@H]1O)[NH2+]Cc1cccc(c1)C(C)(C)C)F
| 0.055
| 7.259637
|
CC(C)(C)c1cccc(C[NH2+][C@H]2CS(=O)(=O)C[C@@H](CC3=C[C@@H]4C(CC(F)F)=CN=C4C=C3)[C@@H]2O)c1
| 0.483112
|
GATAVSEWTEYKTADGKTYYYNNRTLESTWEKPQELK
|
CC[C@@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)C[NH3+])CC(C)C)C
| 156
| 3.806875
|
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)C[NH3+])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
| -1.730381
|
MIVSFMVAMDENRVIGKDNNLPWRLPSELQYVKKTTMGHPLIMGRKNYEAIGRPLPGRRNIIVTRNEGYHVEGCEVAHSVEEVFELCKNEEEIFIFGGAQIYDLFLPYVDKLYITKIHHAFEGDTFFPEMDMTNWKEVFVEKGLTDEKNPYTYYYHVYEKQQLVPR
|
CCC[C@@H]1N([NH2+]Cc2c1cccc2)C(=O)/C=C/[C@H]1C[C@H](C[C@@H]([C@H]1OC)OC)Cc1cnc(nc1N)N
| 0.054
| 7.267606
|
CCC[C@H]1c2ccccc2C[NH2+]N1C(=O)/C=C/[C@H]1C[C@@H](Cc2cnc(N)nc2N)C[C@H](OC)[C@H]1OC
| 0.488221
|
LTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
|
Fc1ccc(c(c1)Oc1c(C(=O)N2CC[NH2+]CC2)c2c(n1c1ccccc1)c(ncc2)Cc1ccccc1)C
| 0.003
| 8.522879
|
Cc1ccc(F)cc1Oc1c(C(=O)N2CC[NH2+]CC2)c2ccnc(Cc3ccccc3)c2n1-c1ccccc1
| 1.292949
|
LNPSCKIMTFRPSMEEFREFNKYLAYMESKGAHRAGLAKVIPPKEWKPRQCYDDIDNLLIPAPIQQMVTGQSGLFTQYNIQKKAMTVKEFRQLANSGKYCTPRYLDYEDLERKYWKNLTFVAPIYGADINGSIYDEGVDEWNIARLNTVLDVVEEECGISIEGVNTPYLYFGMWKTTFAWHTEDMDLYSINYLHFGEPKSWYAIPPEHGKRLERLAQGFFPSSSQGCDAFLRHKMTLISPSVLKKYGIPFDKITQEAGEFMITFPYGYHAGFNHGFNCAESTNFATVRWIDYGKVAKLCTCRKDMVKISMDIFVRKFQPDRYQLWKQGKDIYTIDHTK
|
OC(=O)CNC(=O)C(=O)O
| 84
| 4.075721
|
O=C(O)CNC(=O)C(=O)O
| -1.55803
|
QQINLGPSSNPHAKPSDFHFLKVIGKGSFGKVLLARHKAEEVFYAVKVLQKKAILVLLKNVKHPFLVGLHFSFQTADKLYFVLDYINGGELFYHLQRERCFLEPRARFYAAEIASALGYLHSLNIVYRDLKPENILLDSQGHIVLTDFGLCKENIEHNSTTSTFCGTPEYLAPEVLHKQPYDRTVDWWCLGAVLYEMLYGLPPFYSRNTAEMYDNILNKPLQLKPNITNSARHLLEGLLQKDRTKRLGAKDDFMEIKSHVFFSLINWDDLINKKITPPFNPNVSG
|
OC(=O)c1ccc(cc1)C1=CN=C2C1=C[C@@H](C=N2)c1ccccc1
| 0.04
| 7.39794
|
O=C(O)c1ccc(C2=CN=C3N=C[C@@H](c4ccccc4)C=C23)cc1
| 0.571775
|
QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPA
|
OC[C@H]1O[C@@H](NC(=S)/N=N/Cc2ccc(cc2)N(=O)=O)[C@@H]([C@H]([C@@H]1O)O)O
| 25.700001
| 4.590067
|
O=[N+]([O-])c1ccc(C/N=N/C(=S)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
| -1.228293
|
RRLGVMGGTFDPIHYGHLVAASEVADLFDLDEVVFVPSGQPWQKGRQVSAAEHRYLMTVIATASNPRFSVSRVDIDRGGPTYTKDTLADLHALHPDSELYFTTGADALASIMSWQGWEELFELARFVGVSRPGTSLLGQLAKDALTLVEIPALAISSTDCRQRAEQSRPLWYLMPDGVVQYVSKRRLYT
|
C[C@H]1CC[C@@H]([C@@H](C1)OC(=O)CN1[C@H](COc2ccccc2)[NH+](c2c1cccc2)C)C(C)C
| 18
| 4.744728
|
CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)CN1c2ccccc2[NH+](C)[C@H]1COc1ccccc1
| -1.129144
|
ILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHCGIASFPSYPEIE
|
CNC(=O)O[C@H]1COc2c([C@@H]1NC(=O)c1ccc(cc1)F)cc(cc2)N1CC[N@H+](CC1)C1COC1
| 0.0077
| 8.113509
|
CNC(=O)O[C@H]1COc2ccc(N3CC[NH+](C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1
| 1.030511
|
EPTYCLCHQVSYGEMIGCDNPDCPIEWFHFACVDLTTKPKGKWFCPRCVQE
|
NC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)[C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N)CCCC[N+](C)(C)C
| 2.4
| 5.619789
|
C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O)[C@@H](C)O
| -0.56816
|
KKWLGTPIEEMRKMPRCGIHLPSLRPSASHTVTVRVDLLRAGEVPKPFPTHYKDLWDNKHVKMPCSEQNLYPVTAGSRWELIQTALLNKFTRPQNLKDAILKYNVAYSKKWDFTALVDFWDKVLEEAEAQHLYQSILPDMVKIALCLPNICTQPIPLLKQKMNHSVTMSQEQIASLLANAFFCTFPRRNAKMKSEYSSYPDINFNRLFEGRSSRKPEKLKTLFCYFRRVTEKKPTGLVTFTRQSLEDFPEWERCEKPLTRLHVTYEGTIEGNGRGMLQVDFANRFVGGGVTGAGLVQEEIRFLINPELIVSRLFTEVLDHNECLIITGTEQYSEYTGYAETYRWARSHEDGSEKDDWQRRCTEIVAIDALHFRRYLDQFVPEKVRRELNKAYCGFLRPGVPSENLSAVATGNWGCGAFGGDARLKALIQILAAAAAERDVVYFTFGDSELMRDIYSMHTFLTERKLDVGKVYKLLLRYYNEECRNCSTPGPDIKLYPFIYHAVES
|
O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(OC[C@H]2[NH2+]C[C@@H]([C@@H]2O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
| 0.12
| 6.920819
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]2[NH2+]C[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
| 0.265902
|
PDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE
|
Nc1cccc2c1cc[nH]c2=O
| 10
| 5
|
Nc1cccc2c(=O)[nH]ccc12
| -0.965494
|
NVIKMKSSDFLEFGKVSLAFHRTQGLMIMKTVYKGPNCIEHNEALLEEAKMMNRLRHSRVVKLLGVIIEEGKYSLVMEYMEKGNLMHVLKAEMSTPLSVKGRIILEIIEGMAYLHGKGVIHKDLKPENILVDNDFHIKIADLGLASFKMWSKLNGTLYYMAPEHLNDVNAKPTEKSDVYSFAVVLWAIFANKEPYENAIAEQQLIMAIKSGNRPDVDDITEYCPREIISLMKLCWEANPEARPTFPGIEEKFRPFYLSQLE
|
N#Cc1ccc(n1C)C(=O)N[C@H](c1c(F)cccc1Cl)C
| 0.3772
| 6.423429
|
C[C@H](NC(=O)c1ccc(C#N)n1C)c1c(F)cccc1Cl
| -0.052964
|
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
|
Nc1ccncc1
| 2,500
| 2.60206
|
Nc1ccncc1
| -2.502763
|
GPHSLRYFVTAVSRPGLGEPRYMEVGYVDDTEFVRFDSDAENPRYEPRARWMEQEGPEYWERETQKAKGNEQSFRVDLRTLLGYYNQSKGGSHTIQVISGCEVGSDGRLLRGYQQYAYDGCDYIALNEDLKTWTAADMAALITKHKWEQAGEAERLRAYLEGTCVEWLRRYLKNGNATLLRTDSPKAHVTHHSRPEDKVTLRCWALGFYPADITLTWQLNGEELIQDMELVETRPAGDGTFQKWASVVVPLGKEQYYTCHVYHQGLPEPLTLRWEPPP
|
CC(C[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cc(I)c(c(c1)I)O)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)[NH3+])C)C)C
| 1.311
| 5.882397
|
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)O
| -0.399808
|
ISNYINTIPVEEQPEYPGNLELERRIRSAIRWNAIMTVLRASKKDLELGGHMASFQSSATIYDVCFNHFFRARNEQDGGDLVYFQGHISPGVYARAFLEGRLTQEQLDNFRQEVHGNGLSSYPHPKLMPEFWQFPTVSMGLGPIGAIYQAKFLKYLEHRGLKDTSKQTVYAFLGDGEMDAPESKGAITIATREKLDNLVFVINCNLQRLDGPVTGNGKIINELEGIFEGAGWNVIKVMWGSRWDELLRKDTSGKLIQLMNETVDGDYQTFKSKDGAYVREHFFGKYPETAALVADWTDEQIWALNRGGHDPKKIYAAFKKAQETKGKATVILAHTIKGYGMGDAAMDGVRHIRDRFNVPVSDADIEKLPYITFPEGSEEHTYLHAQRQKLHGYLPSRQPNFTEKLELPSLQDFGALLEEQSKEISTTIAFVRALNVMLKNKSIKDRLVPIIADEARTFGMEGLFRQIGIYSPEDEKGQILQEGINELGAGCSWLAAATSYSTNNLPMIPFYIYYSMFGFQRIGDLCWAAGDQQARGFLIGGTSGRTTLNGEGLQHEDGHSHIQSLTIPNCISYDPAYAYEVAVIMHDGLERMYGEKQENVYYYITTLNENYHMPAMPEGAEEGIRKGIYKLETIEGSKGKVQLLGSGSILRHVREAAEILAKDYGVGSDVYSVTSFTELARDGQDCERWNMLHPLETPRVPYIAQVMNDAPAVASTDYMKLFAEQVRTYVPADDYRVLGTDGFGRSDSRENLRHHFEVDASYVVVAALGELAKRGEIDKKVVADAIAKFNIDADKVNPRLA
|
Cc1ncc(c(n1)N)C[NH+]1CSC(=C1C)CCO[P@](=O)(OP(=O)(O)O)O
| 5.97
| 5.224026
|
CC1=C(CCO[P@@](=O)(O)OP(=O)(O)O)SC[NH+]1Cc1cnc(C)nc1N
| -0.821876
|
VHKHTGRNCGRKFKIGEPLYRCHECGCDDTCVLCIHCFNPKDHVNHHVCTDICTEFTSGICDCGDEEAWNSPLHCKAEE
|
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)O)C)NC(=O)[C@H](CCCC[NH3+])[NH3+])C
| 58.5
| 4.232844
|
CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](C)C(=O)O
| -1.457301
|
GSHMGDITSIPELADYIKVFKPKKLTLKGYKQYWCTFKDTSISCYKSKEESSGTPAHQMNLRGCEVTPDVNISGQKFNIKLLIPVAEGMNEIWLRCDNEKQYAHWMAACRLASKGKTMADSSYNLEVQNILSFLKMQH
|
O[C@@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O
| 2.12
| 5.673664
|
O=P(O)(O)O[C@H]1[C@@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O
| -0.533622
|
AGVGTVPMTDYGNDIEYYGQVTIGTPGKKFNLDFDTGSSDLWIASTLCTNCGSGQTKYDPNQSSTYQADGRTWSISYGDGSSASGILAKDNVNLGGLLIKGQTIELAKREAASFASGPNDGLLGLGFDTITTVRGVKTPMDNLISQGLISRPIFGVYLGKAKNGGGGEYIFGGYDSTKFKGSLTTVPIDNSRGWWGITVDRATVGTSTVASSFDGILDTGTTLLILPNNIAASVARAYGASDNGDGTYTISCDTSAFKPLVFSINGASFQVSPDSLVFEEFQGQCIAGFGYGNWGFAIIGDTFLKNNYVVFNQGVPEVQIAPVAE
|
O=C[C@@H](NC(=O)C[C@@H]([C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[NH2+]1)CC(C)C)O)CC(C)C
| 0.2
| 6.69897
|
CC(C)C[C@@H](C=O)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[NH2+]1
| 0.12368
|
KTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECGS
|
OC(=O)CC[C@@H](C(=O)O)[NH3+]
| 0.82
| 6.086186
|
[NH3+][C@@H](CCC(=O)O)C(=O)O
| -0.269163
|
MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPT
|
O=c1scc([nH]1)c1cccc(c1)NS(=O)(=O)Cc1ccccc1
| 4.1
| 5.387216
|
O=c1[nH]c(-c2cccc(NS(=O)(=O)Cc3ccccc3)c2)cs1
| -0.717258
|
AQEEEAEQNLSELSGPWRTVYIGSTNPEKIQENGPFRTYFRELVFDDEKGTVDFYFSVKRDGKWKNVHVKATKQDDGTYVADYEGQNVFKIVSLSRTHLVAHNINVDKHGQTTELTELFVKLNVEDEDLEKFWKLTEDKGIDKKNVVNFLENENHPHPE
|
Nc1cccc2c1cc1ccccc1c2
| 1
| 6
|
Nc1cccc2cc3ccccc3cc12
| -0.324415
|
LGSPEFIILQTYRAIADYEKTSGSEMALSTGDVVEVVEKSESGWWFCQMKAKRGWIPASFLEPLDSPDETEDPEPNYAGEPYVAIKAYTAVEGDEVSLLEGEAVEVIHKLLDGWWVIRKDDVTGYFPSMYLQKS
|
OC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C)CCCNC(=N)N)CC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])C
| 0.19
| 6.721246
|
C[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C
| 0.137961
|
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
|
NC(=N)c1ccccc1
| 20.700001
| 4.68403
|
N=C(N)c1ccccc1
| -1.168056
|
SEITYSDGTVIASIDYLYFTTLAEAQERMYDYLAQRDNVSAKELKNEATQKFYRDLAAKEIENGGYKITTTIDQKIHSAMQSAVADYGYLLDDGTGRVEVGNVLMDNQTGAILGFVGGRNYQENQNNHAFDTKRSPASTTKPLLAYGIAIDQGLMGSETILSNYPTNFANGNPIMYANSKGTGMMTLGEALNYSWNIPAYWTYRMLRENGVDVKGYMEKMGYEIPEYGIESLPMGGGIEVTVAQHTNGYQTLANNGVYHQKHVISKIEAADGRVVYEYQDKPVQVYSKATATIMQGLLREVLSSRVTTTFKSNLTSLNPTLANADWIGKTGTTGQDENMWLMLSTPRLTLGGWIGHDDNHSLSQQAGYSNNSNYMAHLVNAIQQASPSIWGNERFALDPSVVKSEVLKSTGQKPGKVSVEGKEVEVTGSTVTSYWANKSGAPATSYRFAIGGSDADYQNAWSSIVGS
|
OB(CNC(=O)c1ccccc1Cl)O
| 27
| 4.568636
|
O=C(NCB(O)O)c1ccccc1Cl
| -1.242032
|
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK
|
NC(=N)NOCC[C@@H](C(=O)O)[NH3+]
| 10,000
| 2
|
N=C(N)NOCC[C@H]([NH3+])C(=O)O
| -2.888731
|
YRYTGKLRPHYPLMPTRPVPSYIQRPDYADHPLGMSESEQALKGTSQIKLLSSEDIEGMRLVCRLAREVLDVAAGMIKPGVTTEEIDHAVHLACIARNCYPSPLNYYNFPKSCCTSVNEVICHGIPDRRPLQEGDIVNVDITLYRNGYHGDLNETFFVGEVDDGARKLVQTTYECLMQAIDAVKPGVRYRELGNIIQKHAQANGFSVVRSYCGHGIHKLLHTAPNVPHYAKNKAVGVMKSGHVFTIEPMICEGGWQDETWPDGWTAVTRDGKRSAQFEHTLLVTDTGCEILTRRLDSARPHFMS
|
CO[C@@H]1[C@@H](CC[C@@]([C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)(C)O)OC(=O)N
| 4.57
| 5.340084
|
CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@](C)(O)CC[C@H]1OC(N)=O
| -0.747473
|
DSISLSLINEGPSYASKVSVGSNKQQQTVIIDTGSSDFWVVDSNAQCGKGVDCKSSGTFTPSSSSSYKNLGAAFTIRYGDGSTSQGTWGKDTVTINGVSITGQQIADVTQTSVDQGILGIGYTSNEAVYDTSGRQTTPNYDNVPVTLKKQGKIRTNAYSLYLNSPSAETGTIIFGGVDNAKYSGKLVAEQVTSSQALTISLASVNLKGSSFSFGDGALLDSGTTLTYFPSDFAAQLADKAGARLVQVARDQYLYFIDCNTDTSGTTVFNFGNGAKITVPNTEYVYQNGDGTCLWGIQPSDDTILGDNFLRHAYLLYNLDANTISIAQVKYTTDSSISAV
|
O=C(N[C@H]([C@H](C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)N(Cc1csc(n1)C(C)C)C)O)Cc1ccccc1)OCc1cncs1
| 1.9
| 5.721246
|
CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
| -0.503118
|
EETCFDKYTGNTYRVGDTYERPKDSMIWDCTCIGAGRGRISCTIANRCHEGGQSYKIGDTWRRPHETGGYMLECVCLGNGKGEWTCKPI
|
CC[C@@H]([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(=O)O)Cc1ccc(cc1)O)CC(=O)O)CCC(=O)O)CCC(=O)O)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)C)CO)CO)Cc1ccc(cc1)O)CC(=O)O)CCC(=O)O)C
| 0.121
| 6.917214
|
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)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](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)CC)[C@@H](C)O
| 0.263592
|
TPHVKDYSFVTEDNTFEVKLFKNSSGLGFSFSREDNLIPEQINGSIVRVKKLFPGQPAAESGKIDVGDVILKVNGAPLKGLSQQDVISALRGTAPEVSLLLCRPAPGVLPEIDTPGNSS
|
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)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)CS)CC1=CN=C2[C@H]1C=CC=C2)CC(=O)O)C)[C@H](CC)C)Cc1ccc(cc1)O)CC(=O)O)Cc1ccccc1)CC(=O)O)CCCNC(=N)N)Cc1ccccc1)[NH3+]
| 318
| 3.497573
|
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CCSC)C(=O)N[C@@H](C)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](CS)C(=O)O
| -1.928668
|
EMQLTPFLILLRKTLEQLQEKDTGNIFSEPVPLSEVPDYLDHIKKPMDFFTMKQNLEAYRYLNFDDFEEDFNLIVSNCLKYNAKDTIFYRAAVRLREQGGAVLRQARRQAEKM
|
O=c1n(C)c2ccccc2n(c1=O)C
| 400
| 3.39794
|
Cn1c(=O)c(=O)n(C)c2ccccc21
| -1.992541
|
SRVLLALHDRAPQLKISDDRLTVVGEKGYSMVRASHGVRKGAWYFEITVDEMPPDTAARLGWSQPLGNLQAPLGYDKFSYSWRSKKGTKFHQSIGKHYSSGYGQGDVLGFYINLPGSEIIFYKNGVNQGVAYKDIFEGVYFPAISLYKSCTVSINFGPCFKYPPKDLTYRPMSDMG
|
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)[NH3+])Cc1ccc(cc1)O)CCC(=O)O)CCC(=O)O)CCCNC(=N)N)CCC(=O)O)CO)CCC(=O)O)Cc1ccccc1)CC(=O)O)C
| 3.3
| 5.481486
|
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])CCC(=O)O)C(=O)N[C@@H](C)C(=O)O
| -0.656823
|
SRAEDYEVLYTIGTGSYGRCQKIRRKSDGKILVWKELDYGSMTEAEKQMLVSEVNLLRELKHPNIVRYYDRIIDRTNTTLYIVMEYCEGGDLASVITKGTKERQYLDEEFVLRVMTQLTLALKECHRRSDGGHTVLHRDLKPANVFLDGKQNVKLGDFVGTPYYMSPEQMNRMSYNEKSDIWSLGCLLYELCALMPPFTAFSQKELAGKIREGKFRRIPYRYSDELNEIITRMLNLKDYHRPSVEEILENPLILEHHHHH
|
NC(=O)c1cccc(c1)NC1=NC2=NC=N[C@H]2C(=N1)OCC1CCCCC1
| 19
| 4.721246
|
NC(=O)c1cccc(NC2=NC3=NC=N[C@H]3C(OCC3CCCCC3)=N2)c1
| -1.144197
|
HRTQLWFHGRISREESQRLIGQQGLVDGLFLVRESQRNPQGFVLSLCHLQKVKHYLILPSEEEGRLYFSMDDGQTRFTDLLQLVEFHQLNRGILPCLLRHCCTRVA
|
NC(=O)C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)CNC(=O)[C@@H]([NH3+])C)C
| 4.93
| 5.307153
|
C[C@H]([NH3+])C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
| -0.768584
|
AHFMDVHRGMHGITSDQLHQAHQADLAVEKDENVHFEQAWADPASGTIYCLSEGPSAEAVQRVHERAGHKADEIHEVPLSA
|
OC(=O)C(CC(=O)O)(CC(=O)O)O
| 10
| 5
|
O=C(O)CC(O)(CC(=O)O)C(=O)O
| -0.965494
|
NLPARICRDIELFHFDIGPFENMWPGIFVYMIHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNNGLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLHNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKRDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLNQWEKVIRGEE
|
CCCc1nc(c2n1c1nc(OC)ccc1nc2C)C
| 0.00728
| 8.137869
|
CCCc1nc(C)c2c(C)nc3ccc(OC)nc3n12
| 1.046127
|
GSGPEEEFGMSLIKHNSCVITTENGKFTGLGVYDRFVVVPTHADPGKEIQVDGITTKVIDSYDLYNKNGIKLEITVLKLDRNEKFRDIRRYIPNNEDDYPNCNLALLANQPEPTIINVGDVVSYGNILLSGNQTARMLKYSYPTKSGYCGGVLYKIGQVLGIHVGGNGRDGFSAMLLRSYFT
|
OC[C@@H]1CCC(=O)N2CCC[C@@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N1)Cc1ccc(cc1)F)NC(=O)c1noc(c1)C
| 0.006
| 8.221848
|
Cc1cc(C(=O)N[C@H]2CNC(=O)[C@H]3CCCN3C(=O)CC[C@@H](CO)NC(=O)[C@H](Cc3ccc(F)cc3)NC2=O)no1
| 1.099965
|
PEAVARLGRVRWTQQRHAEAAVLLQQASDAAPEHPGIALWLGHALEDAGQAEAAAAAYTRAHQLLPEEPYITAQLLNWRRRLCDWRALDVLSAQVRAAVAQGVGAVEPFAFLSEDASAAEQLACARTRAQAIAASVRPLAPTRVRSKGPLRVGFVSNGFGAHPTGLLTVALFEALQRRQPDLQMHLFATSGDDGSTLRTRLAQASTLHDVTALGHLATAKHIRHHGIDLLFDLRGWGGGGRPEVFALRPAPVQVNWLAYPGTSGAPWMDYVLGDAFALPPALEPFYSEHVLRLQGAFQPSDTSRVVAEPPSRTQCGLPEQGVVLCCFNNSYKLNPQSMARMLAVLREVPDSVLWLLSGPGEADARLRAFAHAQGVDAQRLVFMPKLPHPQYLARYRHADLFLDTHPYNAHTTASDALWTGCPVLTTPGETFAARVAGSLNHHLGLDEMNVADDAAFVAKAVALASDPAALTALHARVDVLRRASGVFHMDGFADDFGALLQALARRHGWLGI
|
O=C1NC(=O)C(=O)C(=O)N1
| 1,000
| 3
|
O=C1NC(=O)C(=O)C(=O)N1
| -2.247652
|
MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLSAFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSYPLLKTTVKYGIKKEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCMSTPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRVYRTIGSPLVFPKHHVVSLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFWRRVHDSFIED
|
N#N=NC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(SCC(=O)NCCc2cccc(c2)Br)nc2c1ncnc2N
| 1
| 6
|
[N-]=[N+]=NC[C@H]1O[C@@H](n2c(SCC(=O)NCCc3cccc(Br)c3)nc3c(N)ncnc32)[C@H](O)[C@@H]1O
| -0.324415
|
SELQYLGQIQHILRCGVRKDDRTGTGTLSVFGMQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDSLGFSTREEGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMCAWNPRDLPLMALPPCHALCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHITGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEGYNPHPT
|
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(s1)N(Cc1ccc2c(c1)c(=O)[nH]c(n2)C)C
| 0.46
| 6.337242
|
Cc1nc2ccc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
| -0.108216
|
KTIKVFTTVDNTNLHTQLVDMSMTYGQQFGPTYLDGADVTKIKPHVNHEGKTFFVLPSDDTLRSEAFEYYHTLDESFLGRYMSALNHTKKWKFPQVGGLTSIKWADNNYLSSVLLALQQLEVKFNAPALQEAYYRARAGDAANFCALILAYSNKTVGELGDVRETMTHLLQHANLESAKRVLNVVCKHCGQKTTTLTGVEAVMYMGTLSYDNLKTGVSIPCVCGRDATQYLVQQESSFVMMSAPPAEYKLQQGTFLCANEYTGNYQCGHYTHITAKETLYRIDGAHLTKMSEYKGPVTDVFYKETSYTTTI
|
Fc1cccc(c1)CNC(=O)[C@@H]1CC[N@H+](CC1)[C@@H](c1cccc2c1cccc2)C
| 0.15
| 6.823909
|
C[C@H](c1cccc2ccccc12)[NH+]1CCC(C(=O)NCc2cccc(F)c2)CC1
| 0.203776
|
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI
|
CCCN(C(=O)c1cc(C)cc(c1)C(=O)N[C@H]([C@@H]([C@@H]1[NH2+]C[C@@H](C1)Oc1ccccc1)O)Cc1cc(F)cc(c1)F)CCC
| 0.003
| 8.522879
|
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)C[NH2+]2)c1
| 1.292949
|
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI
|
COc1ccc(cc1)[C@]1(COC(=N)N1)c1cccc(c1)c1cccnc1F
| 2.85
| 5.545155
|
COc1ccc([C@@]2(c3cccc(-c4cccnc4F)c3)COC(=N)N2)cc1
| -0.616006
|
ADIQQLEEKVDESDVRIYFNEKSSGGKISIDNASYNARKLGLAPSSIDEKKIKELYGDNLTYEQYLEYLSICVHDKDNVEELIKMFAHFDNNCTGYLTKSQMKNILTTWGDALTDQEAIDALNAFSSEDNIDYKLFCEDILQ
|
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CCSC)CCCC[NH3+])NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCC/C=C\CCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CCCC[NH3+])CC(=O)N)C(=O)N2[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CO)CCC2)CCCNC(=N)N)CCC(=O)N)C)CC1=NC=NC1)CCCNC(=N)N
| 1.6
| 5.79588
|
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC/C=C\CCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCC[NH3+])NC(C)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)O)C(C)C
| -0.455272
|
NNPAIKRIGNHITKSPEDKREYRGLELANGIKVLLISDPTTDKSSAALDVHIGSLSDPPNIAGLSHFLQHMLFLGTKKYPKENEYSQFLSEHAGSSNAFTSGEHTNYYFDVSHEHLEGALDRFAQFFLSPLFDESAKDREVNAVDSEHEKNVMNDAWRLFQLEKATGNPKHPFSKFGTGNKYTLETRPNQEGIDVRQELLKFHSAYYSSNLMAVVVLGRESLDDLTNLVVKLFSEVENKNVPLPEFPEHPFQEEHLKQLYKIVPIKDIRNLYVTFPIPDLQKYYKSNPGHYLGHLIGHEGPGSLLSELKSKGWVNTLVGGQKEGARGFMFFIINVDLTEEGLLHVEDIILHMFQYIQKLRAEGPQEWVFQELKDLNAVAFRFKDKERPRGYTSKIAGILHYYPLEEVLTAEYLLEEFRPDLIEMVLDKLRPENVRVAIVSKSFEGKTDRTEEWYGTQYKQEAIPDEVIKKWQNADLNGKFKLPTKNEFIPTNFEILPLEKEATPYPALIKDTAMSKLWFKQDDKFFLPKANLNFEFFSPFAYVDPLHSNMAYLYLELLKDSLNEYAYAAELAGLSYDLQNTIYGMYLSVKGYNDKQPILLKKIIEKMATFEIDEKRFEIIKEAYMRSLNNFRAEQPHQHAMYYLRLLMTEVAWTKDELKEALDDVTLPRLKAFIPQLLSRLHIEALLHGNITKQAALGIMQMVEDTLIEHAHTKPLLPSQLVRYREVQLPDRGWFVYQQRNEVHNNSGIEIYYQTDMQSTSENMFLELFAQIISEPAFNTLRTKEQLGYIVFSGPRRANGIQGLRFIIQSEKPPHYLESRVEAFLITMEKSIEDMTEEAFQKHIQALAIRRLDKPKKLSAESAKYWGEIISQQYNFDRDNTEVAYLKTLTKEDIIKFYKEMLAVDAPRRHKVSVHVLAREMNLSQAPALPQPEVIQNMTEFKRGLPLFPLVKPH
|
CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[N@@H+](CC(=O)O)CCCc1ccccc1
| 0.1
| 7
|
CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[N@H+](CCCc1ccccc1)CC(=O)O
| 0.316664
|
MEDYTKIEKIGEGTYGVVYKGRHKTTGQVVAMKKIRLESEEEGVPSTAIREISLLKELRHPNIVSLQDVLMQDSRLYLIFEFLSMDLKKYLDSIPPGQYMDSSLVKSYLYQILQGIVFCHSRRVLHRDLKPQNLLIDDKGTIKLADFGLARAFGIVTLWYRSPEVLLGSARYSTPVDIWSIGTIFAELATKKPLFHGDSEIDQLFRIFRALGTPNNEVWPEVESLQDYKNTFPKWKPGSLASHVKNLDENGLDLLSKMLIYDPAKRISGKMALNHPYFNDLDNQ
|
CC(n1c(C)ncc1c1ccnc(n1)Nc1ccc(cc1)S(=O)(=O)C)C
| 1.56
| 5.806875
|
Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C
| -0.448223
|
ARLKRSLLKTKENLGSGFISLFRGKKIDDDLFEELEEQLLIADVGVETTRKIITNLTEGASRKQLRDAEALYGLLKEEMGEILAKVDEPLNVEGKAPFVILMVGVNGVGKTTTIGKLARQFEQQGKSVMLAAGDTFRAAAVEQLQVWGQRNNIPVIAQHTGADSASVIFDAIQAAKARNIDVLIADTAGRLQNKSHLMEELKKIVRVMKKLDVEAPHEVMLTIDASTGQNAVSQAKLFHEAVGLTGITLTKLDGTAKGGVIFSVADQFGIPIRYIGVGERIEDLRPFKADDFIEALFARE
|
O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(NP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=N)[nH]c2=O
| 60
| 4.221849
|
N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1
| -1.46435
|
GKIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYENKYDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSKVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVINAASGRQTVDEALKDAQTGSELYRQSLEIISRYLREQATGAADTAPMGASGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFH
|
ClC1=C[C@H]2C(=C(C(=N2)C(=O)O)CCCOc2cc(C)c(c(c2)C)Cl)C=C1
| 0.18
| 6.744728
|
Cc1cc(OCCCC2=C3C=CC(Cl)=C[C@@H]3N=C2C(=O)O)cc(C)c1Cl
| 0.153014
|
LWEVPFEEILDLQWVGSGAQGAVFLGRFHGEEVAVKKVRDLKETDIKHLRKLKHPNIITFKGVCTQAPCYCILMEFCAQGQLYEVLRAGRPVTPSLLVDWSMGIAGGMNYLHLHKIIHRDLKSPNMLITYDDVVKISDFGFAGTVAWMAPEVIRNEPVSEKVDIWSFGVVLWELLTGEIPYKDVDSSAIIWGVGSNSLHLPVPSSCPDGFKILLRQCWNSKPRNRPSFRQILLHLDIASADVLSTPQETYFKSQAEWREEVKLHFEKIK
|
N#Cc1ccnc(c1)Nc1cc(cc(n1)N1CCC(C1)(F)F)[C@@H]1CC[N@H+](CC1)C1COC1
| 0.0005
| 9.30103
|
N#Cc1ccnc(Nc2cc(C3CC[NH+](C4COC4)CC3)cc(N3CCC(F)(F)C3)n2)c1
| 1.791806
|
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLMEDCGY
|
NC(=N)NC(=O)Cn1c(ccc1c1ccccc1Cl)c1ccc(cc1)Oc1ccc(cc1)C(=O)C
| 0.7
| 6.154902
|
CC(=O)c1ccc(Oc2ccc(-c3ccc(-c4ccccc4Cl)n3CC(=O)NC(=N)N)cc2)cc1
| -0.225111
|
GHSYEKYNNWETIEAWTKQVTSENPDLISRTAIGTTFLGNNIYLLKVGKPGPNKPAIFMDCGFHAREWISHAFCQWFVREAVLTYGYESHMTEFLNKLDFYVLPVLNIDGYIYTWTKNRMWRKTRSTNAGTTCIGTDPNRNFDAGWCTTGASTDPCDETYCGSAAESEKETKALADFIRNNLSSIKAYLTIHSYSQMILYPYSYDYKLPENNAELNNLAKAAVKELATLYGTKYTYGPGATTIYPAAGGSDDWAYDQGIKYSFTFELRDKGRYGFILPESQIQATCEETMLAIKYVTNYVLGHL
|
NC(=N)Nc1cccc(c1)[C@@H](C(=O)O)C[P@](=O)([C@H](C(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)O
| 0.0022
| 8.657578
|
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[P@](=O)(O)C[C@H](C(=O)O)c1cccc(NC(=N)N)c1
| 1.379302
|
MIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFSRTDLDPVVEIPARAENVGETTMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVELSASEVPIMDGSAGPFVFLIQSAGLQEQEAAKKFIRIKREVSVEEGDKRAVFVPFDGFKVSFEIDFDHPVFRGRTQQASVDFSSTSFVKEVSRARTFGFMRDIEYLRSQNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYLLGNSLIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPISYMRP
|
ONC(=O)[C@](S(=O)(=O)C)(CCN1CC=C(CC1=O)c1ccccc1)C
| 0.0036
| 8.443698
|
C[C@@](CCN1CC=C(c2ccccc2)CC1=O)(C(=O)NO)S(C)(=O)=O
| 1.242188
|
PINVAIFGSTGSIGTNALNIIRECNKIENVFNVKALYVNKSVNELYEQAREFLPEYLCIHDKSVYEELKELVKNIKDYKPIILCGDEGMKEICSSNSIDKIVIGIDSFQGLYSTMYAIMNNKIVALANKESIVSAGFFLKKLLNIHKNAKIIPVDSEHSAIFQCLDNNKVLKTKCLQDNFSKINNINKIFLCSSGGPFQNLTMDELKNVTSENALKHPKWKMGKKITIDSATMMNKGLEVIETHFLFDVDYNDIEVIVHKECIIHSCVEFIDKSVISQMYYPDMQIPILYSLTWPDRIKTNLKPLDLAQVSTLTFHKPSLEHFPCIKLAYQAGIKGNFYPTVLNASNEIANNLFLNNKIKYFDISSIISQVLESFNSQKVSENSEDLMKQILQIHSWAKDKATDIYNKHN
|
Fc1cccc(c1)CCC[C@@H](CP(=O)(O)O)CC(=O)N(O)C
| 0.067
| 7.173925
|
CN(O)C(=O)C[C@@H](CCCc1cccc(F)c1)CP(=O)(O)O
| 0.428164
|
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEK
|
COc1ccc(cc1)c1c(onc1c1cc(Cl)c(cc1O)O)NC(=O)C
| 0.07
| 7.154902
|
COc1ccc(-c2c(-c3cc(Cl)c(O)cc3O)noc2NC(C)=O)cc1
| 0.415968
|
SSLRDPAGIFELVEVVGNGTYGQVYKGRHVKTGQLAAIKVMDVTEIKLEINMLKKYSHHRNIATYYGAFIKKSDDQLWLVMEFCGAGSITDLVKNTKGNTLKEDWIAYISREILRGLAHLHIHHVIHRDIKGQNVLLTENAEVKLVDFGRNTFIGTPYWMAPEVIACDENPDATYDYRSDLWSCGITAIEMAEGAPPLCDMHPMRALFLIPRNPPPRLKSKKWSKKFFSFIEGCLVKNYMQRPSTEQLLKHPFIRDQPNERQVRIQLKDHIDRTR
|
Clc1cccc(c1)c1ccc2c(c1)c(N)ncn2
| 0.077
| 7.113509
|
Nc1ncnc2ccc(-c3cccc(Cl)c3)cc12
| 0.389432
|
TLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDAR
|
Oc1ccccc1C[NH2+]CC[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
| 0.51
| 6.29243
|
Oc1ccccc1C[NH2+]CC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2
| -0.136944
|
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVIEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPVEIGHKAIGTVLVGPTPVNIIGRNLLTQIGTLNF
|
CCC(=O)N[C@H](C(=O)N[C@H]([C@@H](C[NH2+][C@H]1Cc2ccc(cc2)OCCCNC(=O)[C@@H](NC1=O)[C@H](CC)C)O)Cc1ccc(cc1)O)C(C)C
| 0.003
| 8.522879
|
CCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)[C@H](O)C[NH2+][C@H]1Cc2ccc(cc2)OCCCNC(=O)[C@H]([C@@H](C)CC)NC1=O)C(C)C
| 1.292949
|
PTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDAR
|
O=C(N[C@H]1CCOC2(C1)CCN(CC2)S(=O)(=O)C(C)C)NCc1ccc(cc1)OC(F)(F)F
| 0.012
| 7.920819
|
CC(C)S(=O)(=O)N1CCC2(CC1)C[C@@H](NC(=O)NCc1ccc(OC(F)(F)F)cc1)CCO2
| 0.906981
|
QQPQAKYRHDYRAPDYQITDIDLTFDLDAQKTVVTAVSQAVRHGASDAPLRLNGEDLKLVSVHINDEPWTAWKEEEGALVISNLPERFTLKIINEISPAANTALEGLYQSGDALCTQCEAEGFRHITYYLDRPDVLARFTTKIIADKIKYPFLLSNGNRVAQGELENGRHWVQWQDPFPKPCYLFALVAGDFDVLRDTFTTRSGREVALELYVDRGNLDRAPWAMTSLKNSMKWDEERFGLEYDLDIYMIVAVDFFNMGAMENKGLNIFNSKYVLARTDTATDKDYLDIERVIGHEYFHNWTGNRVTCRDWFQLSLKEGLTVFRDQEFSSDLGSRAVNRINNVRTMRGLQFAEDASPMAHPIRPDMVIEMNNFYTLTVYEKGAEVIRMIHTLLGEENFQKGMQLYFERHDGSAATCDDFVQAMEDASNVDLSHFRRWYSQSGTPIVTVKDDYNPETEQYTLTISQRTPATPDQAEKQPLHIPFAIELYDNEGKVIPLQKGGHPVNSVLNVTQAEQTFVFDNVYFQPVPALLCEFSAPVKLEYKWSDQQLTFLMRHARNDFSRWDAAQSLLATYIKLNVARHQQGQPLSLPVHVADAFRAVLLDEKIDPALAAEILTLPSVNEMAELFDIIDPIAIAEVREALTRTLATELADELLAIYNANYQSEYRVEHEDIAKRTLRNACLRFLAFGETHLADVLVSKQFHEANNMTDALAALSAAVAAQLPCRDALMQEYDDKWHQNGLVMDKWFILQATSPAANVLETVRGLLQHRSFTMSNPNRIRSLIGAFAGSNPAAFHAEDGSGYLFLVEMLTDLNSRNPQVASRLIEPLIRLKRYDAKRQEKMRAALEQLKGLENLSGDLYEKITKALA
|
[NH3+][C@H]1CCc2c(CC1(O)O)c(ccc2)c1ccccc1
| 0.034
| 7.468521
|
[NH3+][C@H]1CCc2cccc(-c3ccccc3)c2CC1(O)O
| 0.617023
|
FLSLDSPTYVLYRDRAEWADIDPVPQNDGPSPVVQIIYSEKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLRSLQKDLQEEMNYITAIIEEQPKNYQVWHHRRVLVEWLKDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFRLWDNELQYVDQLLKEDVRNNSVWNQRHFVISNTTGYSDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSRYPNLLNQLLDLQPSHSSPYLIAFLVDIYEDMLENQCDNKEDILNKALELCEILAKEKDTIRKEYWRYIGRSLQSK
|
N#CC1=C(CN(CC1)C(=O)[C@H](Cc1cncn1C)[NH2+]Cc1ccc(cc1)C#N)c1cccc2c1cccc2
| 0.0012
| 8.920818
|
Cn1cncc1C[C@H]([NH2+]Cc1ccc(C#N)cc1)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1
| 1.54806
|
GLEALMSSGRVDNLAVVMGLHPDYFTSFWRLHYLLLHTDGPLASSWRHYIAIMAAARHQCSYLVGSHMAEFLQTGGDPEWLLGLHRAPEKLRKLSEINKLLAHRPWLITKEHIQALLKTGEHTWSLAELIQALVLLTHCHSLSSFVFGCGILPEGDPPSEQSSPRDVEALMERMQQLQESEEMESRFELEKSESLPDMLCFVEDPTFGYEDFTRRGAQAPPTFRAQDYTWEDHGYSLIQRLYPEGGQLLDEKFQAAYSLTYNTIAMHSGVDTSVLRRAIWNYIHCVFGIRYDDYDYGEVNQLLERNLKVYIKTVACYPEKTTRRMYNLFWRHFRHSEKVHVNLLLLEARMQAALLYALRAITRYMT
|
[NH3+][C@H](C(=O)O)CC(C(F)F)(C)C
| 1.5
| 5.823909
|
CC(C)(C[C@H]([NH3+])C(=O)O)C(F)F
| -0.437303
|
SMFVSKRRFILKTCGTTLLLKALVPLLKLARDYSGFDSIQSFFYSRKNFMKPSHQGYPHRNFQEEIEFLNAIFPNGAGYCMGRMNSDCWYLYTLDFPESRVISQPDQTLEILMSELDPAVMDQFYMKDGVTAKDVTRESGIRDLIPGSVIDATMFNPCGYSMNGMKSDGTYWTIHITPEPEFSYVSFETNLSQTSYDDLIRKVVEVFKPGKFVTTLFVNQSTVLASPQKIEGFKRLDCQSAMFNDYNFVFTSFAKKQ
|
NC(=N)N/N=C/[C@@H]([NH2+]NC(=N)N)C
| 0.4
| 6.39794
|
C[C@@H](/C=N/NC(=N)N)[NH2+]NC(=N)N
| -0.069304
|
ADYDLKFGMNNGTSSNEYKAAEMFAKEVKEKSQGKIEISLYPSSQLGDDRAMLKQLKDGSLDFTFAESARFQLFYPEAAVFALPYVISNYNVAQKALFDTEFGKDLIKKMDKDLGVTLLSQAYNGTRQTTSNRAINSIADMKGLKLRVPNAATNLAYAKYVGASPTPMAFSEVYLALQTNAVDGQENPLAAVQAQKFYEVQKFLAMTNHILNDQLYLVSNETYKELPEDLQKVVKDAAENAAKYHTKLFVDGEKDLVTFFEKQGVKITHPDLVPFKESMKPYYAEFVKQTGQKGESALKQIEAINPHH
|
OC[C@H]([C@H]([C@@H]1O[C@@](O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O
| 42
| 4.376751
|
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
| -1.365046
|
RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVKQSEEGVTFKHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSISEGRFSQFAQDFRARYF
|
CNC1=N[C@@H]2C(=N1)C=c1c(=C2)c(=O)[nH]cn1
| 6.5
| 5.187087
|
CNC1=N[C@H]2C=c3c(nc[nH]c3=O)=CC2=N1
| -0.845557
|
EFSEWFHNILEEAEIIDQRYPVKGMHVWMPHGFMIRKNTLKILRRILDRDHEEVLFPLLVPEDELAKEAIHVKGFEDEVYWVTHGGLSKLQRKLALRPTSETVMYPMFALWVRSHTDLPMRFYQVVNTFRYETKHTRPLIRVREITTFKEAHTIHATASEAEEQVERAVEIYKEFFNSLGIPYLITRRPPWDKFPGSEYTVAFDTLMPDGKTLQIGTVHNLGQTFARTFEIKFETPEGDHEYVHQTCYGLSDRVIASVIAIHGDESGLCLPPDVAAHQVVIVPIIFKKAAEEVMEACRELRSRLEAAGFRVHLDDRDIRAGRKYYEWEMRGVPLRVEIGPRDLEKGAAVISRRDTGEKVTADLQGIEETLRELMKDILENLRTRAWERMESEIREAETLEEASRIVDEKRGIISFMWCGEEECGMDVEEKVRVDILGIQEEGSGTCINCGREAPYRAYLARTY
|
SC[C@@H](C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[NH3+]
| 0.025
| 7.60206
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H]([NH3+])CS)[C@@H](O)[C@H]1O
| 0.702632
|
DPDVAELFFKDDPEKLFSDLREIGHGSFGAVYFARDVRNSEVVAIKKMSYSGKQSNEKWQDIIKEVRFLQKLRHPNTIQYRGCYLREHTAWLVMEYCLGSASDLLEVHKKPLQEVEIAAVTHGALQGLAYLHSHNMIHRDVKAGNILLSEPGLVKLGDFGSASIMAPANSFVGTPYWMAPEVILAMDEGQYDGKVDVWSLGITCIELAERKPPLFNMNAMSALYHIAQNESPALQSGHWSEYFRNFVDSCLQKIPQDRPTSEVLLKHRFVLRERPPTVIMDLIQRTKDAVRELDNLQYRKMKKILFQEA
|
C[NH2+][C@@H]1C[C@H]2O[C@]([C@@H]1OC)(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O
| 3
| 5.522879
|
C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
| -0.630287
|
DGFVRTLRARPEAGGKVPVFVFHPAGGSTVVYEPLLGRLPADTPMYGFERVEGSIEERAQQYVPKLIEMQGDGPYVLVGWSLGGVLAYACAIGLRRLGKDVRFVGLIDAVRAGEEIPQTKEEIRKRWDRYAAFAEKTFNVTIPAIPYEQLEELDDEGQVRFVLDAVSIPAGIIEHQRTSYLDNRAIDTAQIQPYDGHVTLYMADRYHDDAIMFEPRYAVRQPDGGWGEYVSDLEVVPIGGEHIQAIDEPIIAKVGEHMSRALGQIEADRT
|
CCOC(=O)c1c(oc2c1c(C[N@@H+]1CC[C@H](CC1)C)c(cc2)O)c1ccccc1
| 0.26
| 6.585027
|
CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(C[NH+]3CCC(C)CC3)c12
| 0.050633
|
ASETFEFQAEITQLMSLIINTVYSNKEIFLRELISNASDALDKIRYKSLSDPKQLETEPDLFIRITPKPEQKVLEIRDSGIGMTKAELINNLGTIAKSGTKAFMEALSAGADVSMIGQFGVGFYSLFLVADRVQVISKSNDDEQYIWESNAGGSFTVTLDEVNERIGRGTILRLFLKDDQLEYLEEKRIKEVIKRHSEFVAYPIQLVVTKEVEK
|
CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C(=C(C2=O)NC(=O)C(=C)C/C=C/[C@@H]([C@@H](C(=C)C[C@H]([C@H]1O)C)OC(=O)N)OC)C
| 16.299999
| 4.787812
|
C=C1C/C=C/[C@H](OC)[C@H](OC(N)=O)C(=C)C[C@@H](C)[C@@H](O)[C@@H](OC)C[C@H](C)CC2=C(OC)C(=O)C(C)=C(NC1=O)C2=O
| -1.101523
|
PKALIVYGSTTGNTEYTAETIARELADAGYEVDSRDAASVEAGGLFEGFDLVLLGCSTWGDDSIELQDDFIPLFDSLEETGAQGRKVACFGCGASSYEYFCGAVDAIEEKLKNLGAEIVQDGLRIDGDPRAARDDIVGWAHDVRGAI
|
O=c1[nH]c(=O)c2c([nH]1)N(C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)c1c(N2)cc(c(c1)C)C
| 0.746
| 6.127261
|
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
| -0.242831
|
LPGMQNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAEDEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLLEPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLADFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGITAIELARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKEPSFRPTAKELLKHKFILRNAKKTSYLTELIDRYKRWKAEQ
|
CC(=O)NCC(=O)N1[C@H]2CC[C@@H]1c1c2ccc(c1)Nc1ncc(c(n1)NC1CCC1)C(F)(F)F
| 0.023
| 7.638272
|
CC(=O)NCC(=O)N1[C@H]2CC[C@@H]1c1cc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)ccc12
| 0.725847
|
VDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTVYLERHICGRLFGEKFRHFNALGGWGELQNSVKTFGETHPFTKLVVDLTDIDPDVAYSSVPYEKGFALLFYLEQLLGGPEIFLGFLKAYVEKFSYKSITTDDWKDFLYSYFKDKVDVLNQVDWNAWLYSPGLPPIKPNYDMTLTNACIALSQRWITAKEDDLNSFNATDLKDLSSHQLNEFLAQTLQRAPLPLGHIKRMQEVYNFNAINNSEIRFRWLRLCIQSKWEDAIPLALKMATEQGRMKFTRPLFKDLAAFDKSHDQAVRTYQEHKASMHPVTAMLVGKDLKVD
|
c1ccc(cc1)Cc1ccc(cc1)OCC[NH+]1CCCC1
| 0.18
| 6.744728
|
c1ccc(Cc2ccc(OCC[NH+]3CCCC3)cc2)cc1
| 0.153014
|
QIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVN
|
Clc1ccc2c(c1)NC(=O)[C@]12[N@H+](CC2CC2)[C@@H]2[C@H]([C@@H]1c1cccc(c1F)Cl)C(=O)NC2
| 0.09
| 7.045757
|
O=C1NC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)[N@@H+]2CC1CC1
| 0.345998
|
PKRIAVVAPTYAGGLKKLGANIVAVNQQVDQSKVLKDKFKGVTKIGDGDVEKVAKEKPDLIIVYSTDKDIAAYQAVAPTVVVDYNKHKYLEQQEMLGKIVGKEDKVKAWKKDWEETTAKDGKEIKKAIGQDATVSLFDEFDKKLYTYGDNWGRGGEVLYQAFGLKMQPEQQKLTAKAGWAEVKQEEIEKYAGDYIVSTSEGKPTPGYESTNMWKNLKATKEGHIVKVDAGTYWYNDPYTLDFMRKDLKEKLIKAAK
|
[NH3+]CCCCCN1O[Fe]2345O[C@H]1CCC(=O)NCCCCC[N@](O3)[C@H](O5)CCC(=O)NCCCCC[N@@](O2)[C@@H](O4)C
| 0.034
| 7.468521
|
C[C@@H]1O[Fe]2345O[C@@H](CCC(=O)NCCCCC[N@](O2)[C@@H](CCC(=O)NCCCCC[N@@]1O3)O4)N(CCCCC[NH3+])O5
| 0.617023
|
CSPGIWQLDTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKTAWWAGIKQEESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNKKRKGYSAGERIVDIIATDI
|
OC(=O)[C@H](c1c(c2ccc3c(c2)CCCO3)c2c(n1C)cccc2)OC(C)(C)C
| 16
| 4.79588
|
Cn1c([C@H](OC(C)(C)C)C(=O)O)c(-c2ccc3c(c2)CCCO3)c2ccccc21
| -1.096351
|
ELRVGNRYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLECVKTKHPQLHIESKIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPWQGLQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNMLK
|
Clc1cccc(c1)c1nc2c(N)nc(nc2nc1N)N
| 0.5
| 6.30103
|
Nc1nc(N)c2nc(-c3cccc(Cl)c3)c(N)nc2n1
| -0.131431
|
SVRENILFGMGNPLLDISAVVDKDFLDKYSLKPNDQILAEDKHKELFDELVKKFKVEYHAGGSTQNSIKVAQWMIQQPHKAATFFGCIGIDKFGEILKRKAAEAHVDAHYYEQNEQPTGTCAACITGDNRSLIANLAAANCYKKEKHLDLEKNWMLVEKARVCYIAGFFLTVSPESVLKVAHHASENNRIFTLNLSAPFISQFYKESLMKVMPYVDILFGNETEAATFAREQGFETKDIKEIAKKTQALPKMNSKRQRIVIFTQGRDDTIMATESEVTAFAVLDQDQKEIIDTNGAGDAFVGGFLSQLVSDKPLTECIRAGHYAASIIIRRTGCTFPEKPDFH
|
C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2N)I
| 0.0009
| 9.045757
|
C[C@H]1O[C@@H](n2cc(I)c3c(N)ncnc32)[C@H](O)[C@@H]1O
| 1.628156
|
ASTQPTHSWKVGDKCMAVWSEDGQCYEAEIEEIDEENGTAAITFAGYGNAEVTPLLNLKPVEEG
|
OC(=O)[C@H](CCCNC(=N)N(C)C)[NH3+]
| 1,706
| 2.768021
|
CN(C)C(=N)NCCC[C@H]([NH3+])C(=O)O
| -2.396369
|
TRDQNGTWEMESNENFEGWMKALDIDFALRKIAVRLTQTLVIDQDGDNFKVKCTSTFWNYDVDFTVGVEFDEYTKSLDNRHVKALVTWEGDVLVCVQKGEKENRGWKKWIEGDKLYLELTCGDQVCRQVFKKK
|
C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C
| 0.055
| 7.259637
|
C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
| 0.483112
|
ICSALPTIPYHKLADLRYLSRGASGTVSSARHADWRVQVAVKHLHLDSERKDVLREAEILHKARFSYILPILGICNEPEFLGIVTEYMPNGSLNELLHRKTEYPDVAWPLRFRILHEIALGVNYLHNMTPPLLHHDLKTQNILLDNEFHVKIADFGLSKWRMTIIYMPPENYEASIKHDIYSYAVITWEVLSRKQPFEDVTNPLQIMYSVSQGHRPVINEESLPYDIPHRARMISLIESGWAQNPDERPSFLKCLIELEPVLRTFEEITFLEAVIQLK
|
O=C(Nc1noc(c1)C(C)(C)C)Nc1ccc(cc1)Oc1ccncc1
| 0.32
| 6.49485
|
CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)no1
| -0.007177
|
KKILLPEPSIRSVMQKYLEDRGEVTFEKIFSQKLGYLLFRDFCLKHLEEAKPLVEFYEEIKKYEKLETEEERLVCSREIFDTYIMKELLACSHPFSKSAIEHVQGHLVKKQVPPDLFQPYIEEICQNLRGDVFQKFIESDKFTRFCQWKNVELNIHLTMNDFSVHRIIGRGGFGEVYGCRKADTGKMYAMKCLDKKRIKMKQGETLALNERIMLSLVSTGDCPFIVCMSYAFHTPDKLSFILDLMNGGDLHYHLSQHGVFSEADMRFYAAEIILGLEHMHNRFVVYRDLKPANILLDEHGHVRISDLGLACDFSKKKPHASVGTHGYMAPEVLQKGVAYDSSADWFSLGCMLFKLLRGHSPFRQHKTKDKHEIDRMTLTMAVELPDSFSPELRSLLEGLLQRDVNRRLGCLGRGAQEVKESPFFRSLDWQMVFLQKYPPPLIPPRGKGIKLLDSDQELYRNFPLTISERWQQEVAETVFDTINAETDRLEARKKTKNKQLGHEEDYALGKDCIMHGYMSKMGNPFLTQWQRRYFYLFPNRLEWRGEGEAPQSLLTMEEIQSVEETQIKERKCLLLKIRGGKQFVLQCDSDPELVQWKKELRDAYREAQQLVQRVPKMKNKP
|
O=C1N=C(C)[C@H]([C@@H](N1)c1ccc(c(c1)C(=O)NCc1ccccn1)F)C(=O)Nc1ccc2c(c1)cn[nH]2
| 0.15
| 6.823909
|
CC1=NC(=O)N[C@@H](c2ccc(F)c(C(=O)NCc3ccccn3)c2)[C@@H]1C(=O)Nc1ccc2[nH]ncc2c1
| 0.203776
|
GAMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLSVAYKNVVGGQRAAWRVLSSIEQKSNEGPEVREYREKVETELQGVCDTVLGLLDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATDKKRIIDSARSAYQEAMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKTTFDEAMADLHTLSEDSYKDSTLIMQLLRDNLTLWT
|
CC(C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(c1ccccc1)c1ccccc1)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](O)C)[NH3+])COP(=O)(O)O)C
| 3
| 5.522879
|
CC(C)C[C@H](NC(=O)[C@H](COP(=O)(O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)N1CCC[C@H]1C(c1ccccc1)c1ccccc1
| -0.630287
|
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEK
|
C#CCCCn1c(Cc2cc(OC)c(c(c2Cl)OC)OC)nc2c1ncnc2N
| 200
| 3.69897
|
C#CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)ncnc21
| -1.799557
|
FVVPDITTRKNVGLSHDANDFTLPQPLDRYSAEDHATWATLYQRQCKLLPGRACDEFLEGLERLEVDADRVPDFNKLNEKLMAATGWKIVAVPGLIPDDVFFEHLANRRFPVTWWLREPHQLDYLQEPDVFHDLFGHVPLLINPVFADYLEAYGKGGVKAKALGALPMLARLYWYTVEFGLINTPAGMRIYGAGILSSKSESIYCLDSASPNRVGFDLMRIMNTRYRIDTFQKTYFVIDSFKQLFDATAPDFAPLYLQLADAQPWGAGDIAPDDLVL
|
[NH3+][C@H](C(=O)O)Cc1ccccc1
| 24
| 4.619789
|
[NH3+][C@@H](Cc1ccccc1)C(=O)O
| -1.209239
|
PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLHS
|
OCc1ccc(cc1)c1c(c2ccc(cc2)N2CC[NH2+]CC2)n(c2c1c(Cl)ccn2)C
| 0.4
| 6.39794
|
Cn1c(-c2ccc(N3CC[NH2+]CC3)cc2)c(-c2ccc(CO)cc2)c2c(Cl)ccnc21
| -0.069304
|
EGVDISPKQDEGVLKVIKREGTGTEMPMIGDRVFVHYTGWLLDGTKFDSSLDRKDKFSFDLGKGEVIKAWDIAIATMKVGEVCHITCKPEYAYGSAGSPPKIPPNATLVFEVELFEFKGEDLTEEEDGGIIRRIQTRGEGYAKPNEGAIVEVALEGYYKDKLFDQRELRFEIGEGENLDLPYGLERAIQRMEKGEHSIVYLKPSYAFGSVGKEKFQIPPNAELKYELHLKSFEKA
|
COc1cc(CC[C@H](c2cccc(c2)OCC(=O)NCc2c(O)ccc3c2oc2-c(c3)ccc(=O)c2)OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(c(c2)OC)OC)[C@H]2CCC=CC2)ccc1OC
| 2.611
| 5.583193
|
COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]2CC=CCC2)c2cccc(OCC(=O)NCc3c(O)ccc4cc5ccc(=O)cc-5oc34)c2)cc1OC
| -0.591621
|
PIATPEVYAEMLGQAKQNSYAFPAINCTSSETVNAAIKGFADAGSDGIIQFSTGGAEFGSGLGVKDMVTGAVALAEFTHVIAAKYPVNVALHTDHCPKDKLDSYVRPLLAISAQRVSKGGNPLFQSHMWDGSAVPIDENLAIAQELLKAAAAAKIILEIEIGVVGGYTSPEDFEKTIEALGAGEHGKYLLAATFGNVHGVYKPGNVKLRPDILAQGQQVAAAKLGLPADAKPFDFVFHGGSGSLKSEIEEALRYGVVKMNVDTDTQYAFTRPIAGHMFTNYDGVLKVDGEVGVKKVYDPRSYLKKAEASMSQRVVQACNDLHCAGKSLT
|
ON(C(=O)COP(=O)(O)O)CCCCOP(=O)(O)O
| 0.0032
| 8.49485
|
O=C(COP(=O)(O)O)N(O)CCCCOP(=O)(O)O
| 1.274981
|
APITAYAQQTRGLLGCIITSLTGRDKNQVEGEVQIVSTATQTFLATCINGVCWTVYHGAGTRTIASPKGPVIQMYTNVDQDLVGWPAPQGSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSSGGPLLCPAGHAVGLFRAAVCTRGVAKAVDFIPVENLETTMRS
|
O=C(OC(C)(C)C)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H]([C@H](C(=O)N)O)CC1CCC1)C(O2)(C)C)C1CCCCC1
| 1.4
| 5.853872
|
CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@@H]2OC(C)(C)[C@@H]2[C@H]1C(=O)N[C@@H](CC1CCC1)[C@@H](O)C(N)=O)C1CCCCC1
| -0.418095
|
AQEKQDFVQHFSQIVRVLTEGHPEIGDAIARLKEVLEYNAIGGKYNRGLTVVVAFRELVEKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSSLTRRGQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIELFLQSSYQTEIGQTLDLLTAPQDLVRFTEKRYKSIVKYKTAFYSFYLPIAAAMYMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKIGTDIQDNKCSWLVVQCLQRAPEQYQILKENYGQKEAEKVARVKALYEELDLPAVFLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIY
|
CC(C1=CC2=CC(=O)[C@@H]3[C@](C2=C(C1=O)O)(C)CCCC3(C)C)C
| 1.2
| 5.920819
|
CC(C)C1=CC2=CC(=O)[C@H]3C(C)(C)CCC[C@]3(C)C2=C(O)C1=O
| -0.375176
|
KIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYYDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSAVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVINAASGRQTVDEALKDAQTGSELYRQSLEIISRYLREQATGAADTAPMGASGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHV
|
CCc1sc2c(c1c1cccc3c1cc[nH]3)c(ncn2)N[C@@H](C(=O)O)Cc1ccccc1
| 0.83
| 6.080922
|
CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(=O)O)c2c1-c1cccc2[nH]ccc12
| -0.272538
|
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
|
NC(=N)C1=CC=C2C(=NC(=N2)c2cccc(c2O)c2ccccc2)C1
| 0.074
| 7.130768
|
N=C(N)C1=CC=C2N=C(c3cccc(-c4ccccc4)c3O)N=C2C1
| 0.400497
|
TIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQHSGPDQQRDFQREIQILKALHSDFIVKYRGVSYLRLVMEYLPSGCLRDFLQRHRARLDASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVKIADFGLAKLLPLDKDYYVVREPGQSPIFWYAPESLSDNIFSRQSDVWSFGVVLYELFTYCDKSCSPSAEFLRMMVPALSRLLELLEEGQRLPAPPACPAEVHELMKLCWAPSPQDRPSFSALGPQLDMLWSGS
|
C[C@@H](C1CC1)NC(=O)C1=CN=C2[C@H]1N=C(C=N2)Oc1ccccc1
| 0.03
| 7.522879
|
C[C@H](NC(=O)C1=CN=C2N=CC(Oc3ccccc3)=N[C@@H]12)C1CC1
| 0.65187
|
PSPYVEFDRRQWRALRMSTPLALTEEELVGLRGLGEQIDLLEVEEVYLPLARLIHLQVAARQRLFAATAEFLGEPQQNPDRPVPFIIGVAGSVAVGKSTTARVLQALLARWDHHPRVDLVTTDGFLYPNAELQRRNLMHRKGFPESYNRRALMRFVTSVKSGSDYACAPVYSHLHYDIIPGAEQVVRHPDILILEGLNVLQTGPTLMVSDLFDFSLYVDARIEDIEQWYVSRFLAMRTTAFADPESHFHHYAAFSDSQAVVAAREIWRTINRPNLVENILPTRPRATLVLRKDADHSINRLRLRKL
|
CNC(=O)COc1ccc(c(c1)C[NH+]1CCN(CC1)c1ccccn1)c1ccc(cc1)C#N
| 0.55
| 6.259637
|
CNC(=O)COc1ccc(-c2ccc(C#N)cc2)c(C[NH+]2CCN(c3ccccn3)CC2)c1
| -0.157967
|
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.