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
|
|---|---|---|---|---|---|
NLANLIMNEIVDNGTAVKFDDIAGQDLAKQALQEIVILPSLRPELFTGLRAPARGLLLFGPPGNGKTMLAKAVAAESNATFFNISAASLTSKYVGEGEKLVRALFAVARELQPSIIFIDEVDSLLCERREGEHDASRRLKTEFLIEFDGVDRVLVMGATNRPQELDEAVLRRFIKRVYVSLPNEETRLLLLKNLLCKQGSPLTQKELAQLARMTDGYSGSDLTALAKDAALGPIRELKPEQVKNMSASEMRNIRLSDFTESLKKIKRSVSPQTLEAYIRWNKD
|
OC(=O)CC[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)Cc1ccc(cc1)O)CCC(=O)O)Cc1ccc(cc1)O)CCC(=O)O)Cc1ccc(cc1)O)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)Cc1ccc(cc1)O
| 0.3
| 6.522879
|
[NH3+][C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
| 0.010792
|
LEYDYEYDENGDRVVLGKGTYGIVYAGRDLSNQVRIAIKEIPERDSRYSQPLHEEIALHKHLKHKNIVQYLGSFSENGFIKIFMEQVPGGSLSALLRSKWGPLKDNEQTIGFYTKQILEGLKYLHDNQIVHRDIKGDNVLINTYSGVLKISDFGTSKRLFTGTLQYMAPEIIDYGKAADIWSLGCTIIEMATGKPPFYEAMFKVGMFKVHPEIPESMSAEAKAFILKCFEPDPDKRACANDLLVDEFLK
|
C[N@@H+]1CCO[C@@H](C1)COc1ccc2c(c1)C(=O)N(C2)c1cccc(n1)c1nncn1C(C)C
| 0.00631
| 8.19997
|
CC(C)n1cnnc1-c1cccc(N2Cc3ccc(OC[C@@H]4C[N@H+](C)CCO4)cc3C2=O)n1
| 1.08594
|
PKIHYRKDYKPSGFIINQVTLNINIHDQETIVRSVLDMDISKHNVGEDLVFDGVGLKINEISINNKKLVEGEEYTYDNEFLTIFSKFVPKSKFAFSSEVIIHPETNYALTGLYKSKNIIVSQCEATGFRRITFFIDRPDMMAKYDVTVTADKEKYPVLLSNGDKVNEFEIPGGRHGARFNDPPLKPCYLFAVVAGDLKHLSATYITKYTKKKVELYVFSEEKYVSKLQWALECLKKSMAFDEDYFGLEYDLSRLNLVAVSDFNVGAMENKGLNIFNANSLLASKKNSIDFSYARILTVVGHEYFHQYTGNRVTLRDWFQLTLKEGLTVHRENLFSEEMTKTVTTRLSHVDLLRSVQFLEDSSPLSHPIRPESYVSMENFYTTTVYDKGSEVMRMYLTILGEEYYKKGFDIYIKKNDGNTATCEDFNYAMEQAYKMKKADNSANLNQYLLWFSQSGTPHVSFKYNYDAEKKQYSIHVNQYTKPDENQKEKKPLFIPISVGLINPENGKEMISQTTLELTKESDTFVFNNIAVKPIPSLFRGFSAPVYIEDQLTDEERILLLKYDSDAFVRYNSCTNIYMKQILMNYNEFLKAKNEKLESFQLTPVNAQFIDAIKYLLEDPHADAGFKSYIVSLPQDRYIINFVSNLDTDVLADTKEYIYKQIGDKLNDVYYKMFKSLEAKADDLTYFNDESHVDFDQMNMRTLRNTLLSLLSKAQYPNILNEIIEHSKSPYPSNWLTSLSVSAYFDKYFELYDKTYKLSKDDELLLQEWLKTVSRSDRKDIYEILKKLENEVLKDSKNPNDIRAVYLPFTNNLRRFHDISGKGYKLIAEVITKTDKFNPMVATQLCEPFKLWNKLDTKRQELMLNEMNTMLQEPQISNNLKEYLLRLTNK
|
ONC(=O)[C@@H](c1ccc(cc1)c1cc(F)c(c(c1)F)F)NC(=O)C1CCCCC1
| 0.818
| 6.087247
|
O=C(N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1)C1CCCCC1
| -0.268483
|
MSKARVYADVNVLRPKEYWDYEALTVQWGEQDDYEVVRKVGRGKYSEVFEGINVNNNEKCIIKILKPVKKKKIKREIKILQNLCGGPNIVKLLDIVRDQHSKTPSLIFEYVNNTDFKVLYPTLTDYDIRYYIYELLKALDYCHSQGIMHRDVKPHNVMIDHELRKLRLIDWGLAEFYHPGKEYNVRVASRYFKGPELLVDLQDYDYSLDMWSLGCMFAGMIFRKEPFFYGHDNHDQLVKIAKVLGTDGLNVYLNKYRIELDPQLEALVGRHSRKPWLKFMNADNQHLVSPEAIDFLDKLLRYDHQERLTALEAMTHPYFQQVRAAENSR
|
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O
| 1
| 6
|
Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
| -0.324415
|
ARVAVLISGTGSNLQALIDSTREPNSSAQIDIVISNKAAVAGLDKAERAGIPTRVINHKLYKNRVEFDSAIDLVLEEFSIDIVCLAGFMRILSGPFVQKWNGKMLNIHPSLLPSFKGSNAHEQALETGVTVTGCTVHFVAEDVDAGQIILQEAVPVKRGDTVATLSERVKLAEHKIFPAALQLVASGTVQLGENGKICWV
|
OC(=O)[C@@H](NC(=O)c1cc(sc1)CCCCC1=N[C@@H]2C(=C1)C(=O)NC(=N)N2)CCC(=O)O
| 0.009
| 8.045757
|
N=C1NC(=O)C2=CC(CCCCc3cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cs3)=N[C@H]2N1
| 0.987077
|
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
|
O=N(=O)c1ccc(c(c1)S(=O)(=O)N)Cl
| 0.208
| 6.681937
|
NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
| 0.11276
|
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPT
|
O=c1scc([nH]1)c1cc(NC(=O)C2CC2)cc(c1)S(=O)(=O)NC1CCCC1
| 0.06
| 7.221849
|
O=C(Nc1cc(-c2csc(=O)[nH]2)cc(S(=O)(=O)NC2CCCC2)c1)C1CC1
| 0.458886
|
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE
|
Cc1ccsc1CNc1cnn(c(=O)c1Cl)C
| 20
| 4.69897
|
Cc1ccsc1CNc1cnn(C)c(=O)c1Cl
| -1.158478
|
ALSLTADQMVSALLDAEPPILYSEYDPTRPFSMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPSYDLLLEMLD
|
CC(C[N@@H+]1CCc2c([C@@]1(C)c1ccc(cc1)/C=C/C(=O)O)ccc(c2)O)C
| 0.044
| 7.356547
|
CC(C)C[N@@H+]1CCc2cc(O)ccc2[C@@]1(C)c1ccc(/C=C/C(=O)O)cc1
| 0.545239
|
EVQLVETGGGVVQPGRSLRLSCTASGFTFRDYWMSWVRQAPGKGLEWVADIHQDGQVRYYLDAVKGRFTISRDNAKSSLYLQMNSLGAEDTAVYYCARNFVRGFGWHFDLWGRGTLVTVSSASTKGPSVFPLAPSSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKS
|
[NH3+]CCCC[C@@H](C(=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](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N)CCCC[N+](C)(C)C)CCC(=O)N)C)CCCNC(=N)N
| 0.011
| 7.958607
|
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)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[NH3+])C(=O)O)[C@@H](C)O)[C@@H](C)O
| 0.931207
|
STAIFSDRYKGQRVLGKGSFGEVILCKDKITGQECAVKVISKRQVKQKTDKESLLREVQLLKQLDHPNIMKLYEFFEDKGYFYLVGEVYTGGELFDEIISRKRFSEVDAARIIRQVLSGITYMHKNKIVHRDLKPENLLLESKSKDANIRIIDFGLSTHFEASKKMKDKIGTAYYIAPEVLHGTYDEKCDVWSTGVILYILLSGCPPFNGANEYDILKKVEKGKYTFELPQWKKVSESAKDLIRKMLTYVPSMRISARDALDHEWIQTYTKEQISVDVPSLDNAILNIRQFQGTQKLAQAALLYMGSKLTSQDETKELTAIFHKMDKNGDGQLDRAELIEGYKELMRMKGQDASMLDASAVEHEVDQVLDAVDFDKNGYIEYSEFVTVAMDRKTLLSRERLERAFRMFDSDNSGKISSTELATIFGVSDVDSETWKSVLSEVDKNNDGEVDFDEFQQMLLKLCGN
|
CCOc1ccc2c(c1)ncc(c2)c1nn(c(c1C(=O)N)N)C(C)(C)C
| 0.007
| 8.154902
|
CCOc1ccc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)cnc2c1
| 1.057047
|
DVVTLTRFVMEEGRKARGTGELTQLLNSLCTAVKAISSAVRKAGIAHLYGIAGVKKLDVLSNDLVMNMLKSSFATCVLVSEEDKHAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSVGTIFGIYRKKSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMDCGVNCFMLDPAIGEFILVDKDVKIKKKGKIYSLNEAYAKDFDPAVTEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFLYPANKKSPNGKLRLLYECNPMAYVMEKAGGMATTGKEAVLDVIPTDIHQRAPIILGSPDDVLEFLKVYEKHS
|
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O)O
| 0.44
| 6.356547
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
| -0.09584
|
AHKSEIAHRFNDVGEEHFIGLVLITFSQYLQKCPYEEHAKLVKEVTDLAKACVADESAANCDKSLHDIFGDKICALPSLRDTYGDVADCCEKKEPERNECFLHHKDDKPDLPPFARPEADVLCKAFHDDEKAFFGHYLYEVARRHPYFYAPELLYYAQKYKAILTECCEAADKGACLTPKLDALKEKALISAAQERLRCASIQKFGDRAYKAWALVRLSQRFPKADFTDISKIVTDLTKVHKECCHGDLLECADDRADLAKYMCEHQETISSHLKECCDKPILEKAHCIYGLHNDETPAGLPAVAEEFVEDKDVCKNYEEAKDLFLGKFLYEYSRRHPDYSVVLLLRLGKAYEATLKKCCATDDPHACYAKVLDEFQPLVDEPKNLVKQNCELYEQLGDYNFQNALLVRYTKKVPQVSTPTLVEISRSLGKVGSKCCKHPEAERLPCVEDYLSVVLNRLCVLHEKTPVSEKVTKCCSESLVDRRPCFSALGPDETYVPKEFNAETFTFHADICTLPETERKIKKQTALVELVKHKPHATNDQLKTVVGEFTALLDKCCSAEDKEACFAVEGPKLVESSKATLG
|
COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)O)C
| 0.12
| 6.920819
|
COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
| 0.265902
|
GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNTGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFNPLSQFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKPAVTLLISEKISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHANGFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFD
|
OC[C@@H](NC(=O)c1c[nH]n2c1nc(cc2=O)c1ccccc1)C
| 2.7
| 5.568636
|
C[C@@H](CO)NC(=O)c1c[nH]n2c(=O)cc(-c3ccccc3)nc12
| -0.600953
|
DMYIERAGDITWEKDAEVTGNSPRLDVALDESGDFSLV
|
O=C[C@@H](NC(=O)[C@@H](NC(=O)C)CCCC[NH3+])CCCNC(=N)N
| 0.208
| 6.681937
|
CC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C=O)CCCNC(=N)N
| 0.11276
|
MLRVAVPNKGALSEPATEILAEAGYRRRTDSKDLTVIDPVNNVEFFFLRPKDIAIYVGSGELDFGITGRDLVCDSGAQVRERLALGFGSSSFRYAAPAGRNWTTADLAGMRIATAYPNLVRKDLATKGIEATVIRLDGAVEISVQLGVADAIADVVGSGRTLSQHDLVAFGEPLCDSEAVLIERAGTDGQDQTEARDQLVARVQGVVFGQQYLMLDYDCPRSALKKATAITPGLESPTIAPLADPDWVAIRALVPRRDVNGIMDELAAIGAKAILASDIRFCRF
|
OC(=O)[C@@H]([NH3+])CC1=NC=NC1
| 22
| 4.657578
|
[NH3+][C@@H](CC1=NC=NC1)C(=O)O
| -1.185014
|
CFEPPPATTTQTGFRGLSMGEVLHPATVKAKKERDAQYPPALAAVKAEGPPVSQVYKNVKVLGNLTEAEFLRTMTAITEWVSPQEGCTYCHDENNLASEAKYPYVVARRMLEMTRAINTNWTQHVAQTGVTCYTCHRGTPLPPYVRYLEPTLPLNNRETPTHVERVETRSGYVVRLAKYTAYSALNYDPFTMFLANDKRQVRVVPQTALPLVGVSRGKERRPLSDAYATFALMMSISDSLGTNCTFCHNAQTFESWGKKSTPQRAIAWWGIRMVRDLNMNYLAPLNASLPASRLGRQGEAPQADCRTCHQGVTKPLFGASRLKDYPELGPIK
|
CCNc1nc(nc(n1)Cl)N[C@@](C#N)(CC)C
| 6.2
| 5.207608
|
CCNc1nc(Cl)nc(N[C@@](C)(C#N)CC)n1
| -0.832401
|
TPWSKSELVRQLRDLGVRSGDMVMPHVSLRAVGPLADGPQTLVDALIEAVGPTGNILAFVSWRDSPYEQTLGHDAPPAAIAQSWPAFDPDHAPAYPGFGAINEFIRTYPGCRRSAHPDASMAAIGPDAAWLVAPHEMGAAYGPRSPIARFLAHAGKILSIGAGPDAVTALHYAEAVARIEGKRRVTYSMPLLREGKRVWVTTSDWDSNGILDEYAAPDGPDAVERIARDYLARTRVAQGPVGGAQSRLIDAADIVSFGIEWLEARHAA
|
[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)[NH3+])O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)[NH3+]
| 27
| 4.568636
|
[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O
| -1.242032
|
APTAPSIDMYGSNNLQFSKIELAMETTSGYNDMVKYHELAKIKVKFNQWSGTSGDTYNVYFDGVKVATGAITGSQTTASFEYGQGGLYQMEIEACDATGCSKSAPVEITIADTDGSHLKPLTMNVDPNNKSYNTDPSIVMGTYFVEWGIYGRDYTVDNMPVDNLTHILYGFIPICGPNESVKSVGGNSFNALQTACRGVNDYEVVIHDPWAAYQKSFPQAGHEYSTPIKGNYAMLMALKQRNPDLKIIPSIGGWTLSDPFYDFVDKKNRDTFVASVKKFLKTWKFYDGVDIDWEFPGGGGAAADKGDPVNDGPAYIALMRELRVMLDELEAETGRTYELTSAIGVGYDKIEDVDYADAVQYMDYIFAMTYDFYGGWNNVPGHQTALYCGSFMRPGQCDGGGVDENGEPYKGPAYTADNGIQLLLAQGVPANKLVLGTAMYGRGWEGVTPDTLTDPNDPMTGTATGKLKGSTAQGVWEDGVIDYKGIKSFMLGANNTGINGFEYGYDAQAEAPWVWNRSTGELITFDDHRSVLAKGNYAKSLGLAGLFSWEIDADNGDILNAMHEGMA
|
S=CNc1ccc2c(c1)cc(o2)C1=NCCN1
| 1
| 6
|
S=CNc1ccc2oc(C3=NCCN3)cc2c1
| -0.324415
|
SIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLCHRLTTVCP
|
CC(=O)N[C@H](C(=O)N[C@H](C(=O)N(CCCC1CCCC1)C)CCC(=O)O)Cc1ccc(cc1)OP(=O)(O)O
| 0.4
| 6.39794
|
CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N(C)CCCC1CCCC1
| -0.069304
|
VYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKNEANDPALKDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRADENYYKAQTWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVELRLRNYYYDV
|
COc1cccc(c1c1ccc2c(c1)CC[NH2+]CC2)OCc1nccc(c1)C
| 0.0794
| 7.10018
|
COc1cccc(OCc2cc(C)ccn2)c1-c1ccc2c(c1)CC[NH2+]CC2
| 0.380887
|
GCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANR
|
CCCCCCOc1cccc(c1)CCCNC(=O)C[C@@H](C(=O)O)O
| 0.56
| 6.251812
|
CCCCCCOc1cccc(CCCNC(=O)C[C@H](O)C(=O)O)c1
| -0.162984
|
VPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKNIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGA
|
N#CC1=NC=C2C(=c3cc(cnc3=N2)c2ccc(cc2)N2CC[N@H+](CC2)C)C1
| 0.0013
| 8.886057
|
C[NH+]1CCN(c2ccc(-c3cnc4c(c3)=C3CC(C#N)=NC=C3N=4)cc2)CC1
| 1.525775
|
MQKRAIYPGTFDPITNGHIDIVTRATQMFDHVILAIAASPPMFTLEERVALAQQATAHLGNVEVVGFSDLMANFARNQHATVLIRGLRAVADFEYEMQLAHMNRHLMPELESVFLMPSKEWSFISSSLVKEVARHQGDVTHFLPENVHQALMAKLAV
|
COc1nnc(c(c1C)C)c1ccc(cc1)Cl
| 52
| 4.283997
|
COc1nnc(-c2ccc(Cl)cc2)c(C)c1C
| -1.424508
|
MQHLVLIGFMGSGKSSLAQELGLALKLEVLDTDMIISERVGLSVREIFEELGEDNFRMFEKNLIDELKTLKTPHVISTGGGIVMHENLKGLGTTFYLKMDFETLIKRLNQKERAKRPLLNNLTQAKELFEKRQALYEKNASFIIDARGGLNNSLKQVLQFIALQPSLS
|
Nc1ccc2c(c1)cc(c(c2O)/N=N/c1ccc2c(c1)cc(cc2O)S(=O)(=O)O)S(=O)(=O)O
| 11
| 4.958607
|
Nc1ccc2c(O)c(/N=N/c3ccc4c(O)cc(S(=O)(=O)O)cc4c3)c(S(=O)(=O)O)cc2c1
| -0.99203
|
REHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPPTDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIAIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPAFLAVLLVVWAREYITHWTVWITRFYIIGLFLFLTFLVFLAERRRNH
|
FC(c1ccc(cc1)O[C@@H](c1ccccc1)CC[NH2+]C)(F)F
| 2,540
| 2.595166
|
C[NH2+]CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
| -2.507182
|
TVAYIAIGSNLASPLEQVNAALKALGDIPESHILTVSSFYRTPPLGPQDQPDYLNAAVALETSLAPEELLNHTQRIELQQGRERWGPRTLDLDIMLFGNEVINTERLTVPHYDMKNRGFMLWPLFEIAPELVFPDGEMLRQILHTRAFDKLNKW
|
N=C1NC(=O)[C@@H]2C(=NC(C(=N2)C(=O)NCC[N@@H+]2CC[C@@H](CC2)SC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)(C)C)N1
| 2.55
| 5.59346
|
CC1(C)N=C2NC(=N)NC(=O)[C@H]2N=C1C(=O)NCC[NH+]1CCC(SC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
| -0.585039
|
REDLEDYLHEMGEITASNVQNWLSGRILLIENLAQTLARDHSPETTQALLEQPLLGSTFLFTYLGQTDGTYTARPTSDLPADYDPRRRPWYNAATSAGQTTLTEPYMEPAIHELVLTIASPARQGGQPFGVVGGDLSLQTVVKIINSLDFGGMGYAFLVSGDGKILVHPDKDQVMKSLSDVYPRNTPKIGSGFSEAELHGNTRILSFSPVKGLSGLDWYIGISVDKDKAYAMLT
|
NC(=N)NCCC[C@@H](C(=O)O)[NH3+]
| 64
| 4.19382
|
N=C(N)NCCC[C@H]([NH3+])C(=O)O
| -1.482319
|
PIVQNLQGQMVHQAISPRTLNAWVKVVEEKAFSPEVIPMFSALSEGATPQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRLHPVHAGPIAPGQMREPRGSDIAGTTSTLQEQIGWMTHNPPIPVGEIYKRWIILGLNKIVRMYS
|
COCCN/C=C\1/C(=O)N(C)c2c(N(C1=O)c1ccccc1)cc(cc2)C(F)(F)F
| 0.89
| 6.05061
|
COCCN/C=C1/C(=O)N(C)c2ccc(C(F)(F)F)cc2N(c2ccccc2)C1=O
| -0.29197
|
MELSFGARAELPRIHPVASKLLRLMQKKETNLCLSADVSLARELLQLADALGPSICMLKTHVDILNDFTLDVMKELITLAKCHEFLIFEDRKFADIGNTVKKQYEGGIFKIASWADLVNAHVVPGSGVVKGLQEVGLPLHRGCLLIAEMSSTGSLATGDYTRAAVRMAEEHSEFVVGFISGSRVSMKPEFLHLTPGVQLEAGGDNLGQQYNSPQEVIGKRGSDIIIVGRGIISAADRLEAAEMYRKAAWEAYLSRLG
|
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COP(=O)(O)O
| 36
| 4.443697
|
O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
| -1.322128
|
HKSEVAHRFKDLGEENFKALVLIAFAQYLQQCPFEDHVKLVNEVTEFAKTCVADESAENCDKSLHTLFGDKLCTVATLRETYGEMADCCAKQEPERNECFLQHKDDNPNLPRLVRPEVDVMCTAFHDNEETFLKKYLYEIARRHPYFYAPELLFFAKRYKAAFTECCQAADKAACLLPKLDELRDEGKASSAKQRLKCASLQKFGERAFKAWAVARLSQRFPKAEFAEVSKLVTDLTKVHTECCHGDLLECADDRADLAKYICENQDSISSKLKECCEKPLLEKSHCIAEVENDEMPADLPSLAADFVESKDVCKNYAEAKDVFLGMFLYEYARRHPDYSVVLLLRLAKTYETTLEKCCAAADPHECYAKVFDEFKPLVEEPQNLIKQNCELFEQLGEYKFQNALLVRYTKKVPQVSTPTLVEVSRNLGKVGSKCCKHPEAKRMPCAEDYLSVVLNQLCVLHEKTPVSDRVTKCCTESLVNRRPCFSALEVDETYVPKEFNAETFTFHADICTLSEKERQIKKQTALVELVKHKPKATKEQLKAVMDDFAAFVEKCCKADDKETCFAEEGKKLVAASQAALG
|
CCCCCCCC/C=C\CCCCCCCC(=O)O
| 0.0085
| 8.070581
|
CCCCCCCC/C=C\CCCCCCCC(=O)O
| 1.002991
|
DVYVPDEWEVAREKITMSRELGQGSFGMVYEGVAKGVVKDEPETRVAIKTVNEAASMRERIEFLNEASVMKEFNCHHVVRLLGVVSQGQPTLVIMELMTRGDLKSYLRSLRPEMENNPVLAPPSLSKMIQMAGEIADGMAYLNANKFVHRDLAARNCMVAEDFTVKIGDFGMTRDIYETDYYRKKGLLPVRWMSPESLKDGVFTTYSDVWSFGVVLWEIATLAEQPYQGLSNEQVLRFVMEGGLLDKPDNCPDMLFELMRMCWQYNPKMRPSFLEIISSIKEEMEPGFREVSFYYSEENK
|
COc1cc(ccc1Nc1nccc(n1)C1=C2C=CN=C[C@H]2N=C1)O[C@@H]1CC[N@@H+](CC1)C
| 3.3
| 5.481486
|
COc1cc(OC2CC[NH+](C)CC2)ccc1Nc1nccc(C2=C3C=CN=C[C@H]3N=C2)n1
| -0.656823
|
LELDEQQRKRLEAFLTQKQKVGELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGVSGQLIDSMAGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPIPPPDAKELELMFGCPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLIKNPAERADKQLMVHAFIKRSDAEEVDFAGWLCSTIGLN
|
Clc1cc2C(=O)N=CCc2cc1O[C@@H]1C[NH2+]CC1
| 1.1
| 5.958607
|
O=C1N=CCc2cc(O[C@H]3CC[NH2+]C3)c(Cl)cc21
| -0.350951
|
DELYRQSLEIISRYLREQATGAKDRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHV
|
Clc1ccc(c(c1)Cl)[C@@H]1COc2c(N(C1)CC1CCC1)cc(cc2)C(=O)O
| 0.3
| 6.522879
|
O=C(O)c1ccc2c(c1)N(CC1CCC1)C[C@H](c1ccc(Cl)cc1Cl)CO2
| 0.010792
|
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCG
|
CCCOc1ccc(cc1)c1csc(c1CC(=O)NC(=N)N)c1ccccc1Cl
| 0.59
| 6.229148
|
CCCOc1ccc(-c2csc(-c3ccccc3Cl)c2CC(=O)NC(=N)N)cc1
| -0.177513
|
VIDRLVVQTSSGPVRGRSVTVQGREVHVYTGIPYAKPPVEDLRFRKPVPAEPWHGVLDATGLSATCVQERYEYFPGFSGEEIWNPNTNVSEDCLYINVWAPANTTNGLPILIWIYGGGFMTGSATLDIYNADIMAAVGNVIVASFQYRVGAFGFLHLAPEMPSEFAEEAPGNVGLWDQALAIRWLKDNAHAFGGNPEWMTLFGESAGSSSVNAQLMSPVTRGLVKRGMMQSGTMNAPWSHMTSEKAVEIGKALINDCNCNASMLKTNPAHVMSCMRSVDAKTISVQQWNSYSGILSFPSAPTIDGAFLPADPMTLMKTADLKDYDILMGNVRDEGTYFLLYDFIDYFDKDDATALPRDKYLEIMNNIFGKATQAEREAIIFQYTSWEGNPGYQNQQQIGRAVGDHFFTCPTNEYAQALAERGASVHYYYFTHRTSTSLWGEWMGVLHGDEIEYFFGQPLNNSLQYRPVERELGKRMLSAVIEFAKTGNPAQDGEEWPNFSKEDPVYYIFSTDDKIEKLARGPLAARCSFWNDYLPKVRSW
|
Ic1cccc(c1)CNc1c2CCCCc2nc2c1cccc2
| 0.00109
| 8.962573
|
Ic1cccc(CNc2c3c(nc4ccccc24)CCCC3)c1
| 1.574828
|
KGFEFTLMVVGESGLGKSTLINSLFKIERTVQIEASTVEIEERGVKLRLTVVDTPGYGDAINCRDCFKTIISYIDEQFERYLHDESGNRRHIIDNRVHCCFYFISPFGHGLKPLDVAFMKAIHNKVNIVPVIAKADTLTLKERERLKKRILDEIEEHSIKIYHLPDAEEDEDFKEQTRLLKASIPFSVVGSNQLIEAKGKKVRGRLYPWGVVEVENPEHNDFLKLRTMLITHMQDLQEVTQDLHYENFRSERLK
|
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
| 4.7
| 5.327902
|
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
| -0.755283
|
DLPNDGGIKLVMAIIRPDKLADVKTALAEVGAPSLTVTNVSGRGSDLHQKVKVECVVADTPAEDVADAIADAAHTGEKGDGKIFILPVENAIQVRTGKTGRDAV
|
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O)O
| 10.6
| 4.974694
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
| -0.981717
|
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
|
N#CC[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cc(OC)c(c2)OS(=O)(=O)N
| 1.5
| 5.823909
|
COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2CC#N
| -0.437303
|
MVNPTVFFDIAVDGEPLGRVSFELFADKVPKTAENFRALSTGEKGFGYKGSCFHRIIPGFMCQGGDFTRHNGTGGKSIYGEKFEDENFILKHTGPGILSMANAGPNTNGSQFFICTAKTEWLDGKHVVFGKVKEGMNIVEAMERFGSRNGKTSKKITIADCGQLE
|
CCOC(=O)CNC(=O)N(Cc1ccc(cc1)N)CC#C
| 1,000
| 3
|
C#CCN(Cc1ccc(N)cc1)C(=O)NCC(=O)OCC
| -2.247652
|
PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFKKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTQLQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAGIR
|
FC([C@@]1(C#CC2CC2)OC(=O)Nc2c1cc(Cl)cc2)(F)F
| 0.52
| 6.283997
|
O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
| -0.142351
|
FRTFPGIPKWRKTHLTYRIVNYTPDLPKDAVDSAVEKALKVWEEVTPLTFSRLYEGEADIMISFAVREHGDFYPFDGPGNVLAHAYAPGPGINGDAHFDDDEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLYHSLTDLTRFRLSQDDINGIQSLYGPPPD
|
ONC(=O)C1N(CC(CN1S(=O)(=O)c1ccc(cc1)OC)(C)C)S(=O)(=O)c1ccc(cc1)OC
| 0.0184
| 7.735182
|
COc1ccc(S(=O)(=O)N2CC(C)(C)CN(S(=O)(=O)c3ccc(OC)cc3)C2C(=O)NO)cc1
| 0.787974
|
TPSPVMVLENIEPEIVYAGYDSSKPDTAENLLSTLNRLAGKQMIQVVKWAKVLPGFKNLPLEDQITLIQYSWMSLLSFALSWRSYKHTNSQFLYFAPDLVFNEEKMHQSAMYELCQGMHQISLQFVRLQLTFEEYTIMKVLLLLSTIPKDGLKSQAAFEEMRTNYIKELRKMVTKCPNNSGQSWQRFYQLTKLLDSMHDLVSDLLEFCFYTFRESHALKVEFPAMLVEIISDQLPKVESGNVKPLYFHR
|
OCC(Cn1nc(c(c1c1ccc(cc1)F)c1ccc2c(c1)NC(=O)CO2)C)(F)F
| 0.051
| 7.29243
|
Cc1nn(CC(F)(F)CO)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
| 0.504134
|
LHMVKVALAGCPNVGKTSLFNALTGTKQYVANWPGVTVEKKEGVFTYKGYTINLIDLPGTYSLGYSSIDEKIARDYLLKGDADLVILVADSVNPEQSLYLLLEILEMEKKVILAMTAIDEAKKTGMKIDRYELQKHLGIPVVFTSSVTGEGLEELKEKIVEYAQKNTILHRMILDYGEKVESEIKKVENFLRDKKLRINPRYFALKYLSGDPEFYSEGVKLGLPELSEEERIGYRLLIAKRKREYVENVVKEAFA
|
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
| 14.8
| 4.829738
|
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
| -1.074645
|
SIVIASAARTAVGSFNGAFANTPAHELGATVISAVLERAGVAAGEVNEVILGQVLPAGEGQNPARQAAMKAGVPQEATAWGMNQLCGSGLRAVALGMQQIATGDASIIVAGGMESMSMAPHCAHLRGGVKMGDFKMIDTMIKDGLTDAFYGYHMGTTAENVAKQWQLSRDEQDAFAVASQNKAEAAQKDGRFKDEIVPFIVKGRKGDITVDADEYIRHGATLDSMAKLRPAFDKEGTVTAGNASGLNDGAAAALLMSEAEASRRGIQPLGRIVSWATVGVDPKVMGTGPIPASRKALERAGWKIGDLDLVEANEAFAAQACAVNKDLGWDPSIVNVNGGAIAIGNPIGASGARILNTLLFEMKRRGARKGLATLCIGGGMGVAMCIESL
|
SCCNC(=O)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
| 30
| 4.522879
|
CC(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)[C@@H](O)C(=O)NCCC(=O)NCCS
| -1.271366
|
MEAAHSKSTEECLAYFGVSETTGLTPDQVKRHLEKYGHNELPAEEGKSLWELVIEQFEDLLVRILLLAACISFVLAWFEEGEETITAFVEPFVILLILIANAIVGVWQERNAENAIEALKEYEPEMGKVYRADRKSVQRIKARDIVPGDIVEVAVGDKVPADIRILSIKSTTLRVDQSILTGESVSVIKHTEPVPDPRAVNQDKKNMLFSGTNIAAGKALGIVATTGVSTEIGKIRDQMAATEQDKTPLQQKLDEFGEQLSKVISLICVAVWLINIGHFNDPVHGGSWIRGAIYYFKIAVALAVAAIPEGLPAVITTCLALGTRRMAKKNAIVRSLPSVETLGCTSVICSKTGTLTTNQMSVCKMFIIDKVDGDFCSLNEFSITGSTYAPEGEVLKNDKPIRSGQFDGLVELATICALCNDSSLDFNETKGVYEKVGEATETALTTLVEKMNVFNTEVRNLSKVERANACNSVIRQLMKKEFTLEFSRDRKSMSVYCSPAKSSRAAVGNKMFVKGAPEGVIDRCNYVRVGTTRVPMTGPVKEKILSVIKEWGTGRDTLRCLALATRDTPPKREEMVLDDSSRFMEYETDLTFVGVVGMLDPPRKEVMGSIQLCRDAGIRVIMITGDNKGTAIAICRRIGIFGENEEVADRAYTGREFDDLPLAEQREACRRACCFARVEPSHKSKIVEYLQSYDEITAMTGDGVNDAPALKKAEIGIAMGSGTAVAKTASEMVLADDNFSTIVAAVEEGRAIYNNMKQFIRYLISSNVGEVVCIFLTAALGLPEALIPVQLLWVNLVTDGLPATALGFNPPDLDIMDRPPRSPKEPLISGWLFFRYMAIGGYVGAATVGAAAWWFMYAEDGPGVTYHQLTHFMQCTEDHPHFEGLDCEIFEAPEPMTMALSVLVTIEMCNALNSLSENQSLMRMPPWVNIWLLGSICLSMSLHFLILYVDPLPMIFKLKALDLTQWLMVLKISLPVIGLDEILKFIARNYLEG
|
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@@H]2[C@H]1O[C@@]1(O2)[C@H](C=C(C=C1N(=O)=O)N(=O)=O)N(=O)=O)CO[P@](=O)(O[P@@](=O)(CP(=O)(O)O)O)O
| 0.0167
| 7.777284
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)CP(=O)(O)O)[C@H]2O[C@@]3(O[C@H]21)C([N+](=O)[O-])=CC([N+](=O)[O-])=C[C@@H]3[N+](=O)[O-]
| 0.814964
|
DWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMNIKKEIINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPL
|
NC(=O)Nc1cc(sc1C(=O)N[C@H]1CCC[NH2+]C1)c1cccc(c1)F
| 0.005
| 8.30103
|
NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCC[NH2+]C1
| 1.150727
|
HRTQLWFHGRISREESQRLIGQQGLVDGLFLVRESQRNPQGFVLSLCHLQKVKHYLILPSEEEGRLYFSMDDGQTRFTDLLQLVEFHQLNRGILPCLLRHCCT
|
OC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2COCCCCOC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC1=O)Cc1ccc(cc1)O)CC(=O)O)CC(=O)N)C(=O)N[C@H](C(=O)N1[C@H](C(=O)N[C@@H](CSCC(=O)N2)C(=O)N)CCC1)Cc1ccccc1
| 1.5
| 5.823909
|
NC(=O)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2COCCCCOC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)CSCC(=O)N2
| -0.437303
|
MLDSKLKAPVFTVRTQGREYGEFVLEPLERGFGVTLGNPLRRILLSSIPGTAVTSVYIEDVLHEFSTIPGVKEDVVEIILNLKELVVRFLNPSLQTVTLLLKAEGPKEVKARDFLPVADVEIMNPDLHIATLEEGGRLNMEVRVDRGVGYVPAEKHGIKDRINAIPVDAVFSPVRRVAFQVEDTRLGQRTDLDKLTLRIWTDGSVTPLEALNQAVEILREHLTYFSNPQ
|
CCCC/C(=C/C=C(/C(=O)[C@@H]1C(=O)O[C@H](C=C1O)CCCC/C=N/C(=O)OC)\C)/C
| 4.99
| 5.301899
|
CCCC/C(C)=C/C=C(\C)C(=O)[C@@H]1C(=O)O[C@@H](CCCC/C=N/C(=O)OC)C=C1O
| -0.771953
|
MKWDYDLRCGEYTLNLNEKTLIMGILNVTPDSFSDGGSYNEVDAAVRHAKEMRDEGAHIIDIGGEFAKVSVEEEIKRVVPMIQAVSKEVKLPISIDTYKAEVAKQAIEAGAHIINDIWGAKAEPKIAEVAAHYDVPIILMHNRDNMNYRNLMADMIADLYDSIKIAKDAGVRDENIILDPGIGFAKTPEQNLEAMRNLEQLNVLGYPVLLGTSRKSFIGHVLDLPVEERLEGTGATVCLGIEKGCEFVRVHDVKEMSRMAKMMDAMIGK
|
CN1CC=Nc2c1[nH]c(=N)[nH]c2=O
| 86.699997
| 4.061981
|
CN1CC=Nc2c1[nH]c(=N)[nH]c2=O
| -1.566838
|
HEPRPNEECLQILGNAEKGAKFLSDAEIIQLVNAKHIPAYKLETLIETHERGVSIRRQLLSKKLSEPSSLQYLPYRDYNYSLVMGACCENVIGYMPIPVGVAGPLCLDEKEFQVPMATTEGCLVASTNRGCRAIGLGGGASSRVLADGMTRGPVVRLPRACDSAEVKAWLETSEGFAVIKEAFDSTSRFARLQKLHTSIAGRNLYIRFQSRSGDAMGMNMISKGTEKALSKLHEYFPEMQILAVSGNYCTDKKPAAINWIEGRGKSVVCEAVIPAKVVREVLKTTTEAMIEVNINKNLVGSAMAGSIGGYNAHAANIVTAIYIACGQDAAQNVGSSNCITLMEASGPTNEDLYISCTMPSIEIGTVGGGTNLLPQQACLQMLGVQGACKDNPGENARQLARIVCGTVMAGELSLMAALAAGHLVK
|
O[C@@H](C[C@H](CC(=O)O)O)CCc1c(c2ccc(cc2)F)c2c(n1C(C)C)C(=O)N(CCC2)c1ccccc1
| 0.0003
| 9.522879
|
CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2c1C(=O)N(c1ccccc1)CCC2
| 1.934028
|
KDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGEMGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLARLIFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGENL
|
O[C@@H]1[C@@H](CO[P@](=O)([C@@H](P(=O)(O)O)Cl)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
| 38
| 4.420217
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)[C@H](Cl)P(=O)(O)O)[C@@H](O)[C@H]1O
| -1.337181
|
RITHDVGIKPLNPDDFWRCTSGLPSLMKTPKIRLMPGPGLLAMPTTVDGCVRTPSLVINDLIYAYTSNLITRGCQDIGKSYQVLQIGIITVNVPDLNPRISHTFNINDNRKSCSLALLNTDVYQLCSTPKVDERSDYASSGIEDIVLDIVNHDGSISTTRFKNNNISFDQPYAALYPSVGPGIYYKGKIIFLGYGGLEHPINENAICNTTGCPGKTQRDCNQASHSPWFSDRRMVNSIIVVDKGLNSIPKLKVWTISMRQNYWGSEGRLLLLGNKIYIYTRSTSWHSKLQLGIIDITDYSDIRIKWTWHNVLSRPGNNECPWGHSCPDGCITGVYTDAYPLNPTGSIVSSVILDSQKSRVNPVITYSTATERVNELAIRNKTLSAGYTTTSCITHYNKGYCFHIVEINHKSLDTFQPMLFKTEIPKSCS
|
OC[C@@H]([C@@H]([C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1NC(=O)C(C)C)N=N#N)F)O)O
| 4.8
| 5.318759
|
CC(C)C(=O)N[C@@H]1[C@@H](N=[N+]=[N-])[C@H](F)[C@@H](C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)CO
| -0.761144
|
KNIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGGLADKSSRKTYTFDMVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGERSPNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFDLLNPSSDVSERLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAKRTTAATLMNAYSSRSHSVFSVTIHMKEEELVKIGKLNLVDLAGSENNINQSLLTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATISPASLNLEETLSTLEYAHRAKNILNKPE
|
Clc1ccc(cc1)C(c1ccccc1)(c1ccccc1)SC[C@@H](C(=O)O)[NH3+]
| 0.05
| 7.30103
|
[NH3+][C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(Cl)cc1)C(=O)O
| 0.509648
|
GLGGLERFCSPGKGRGLRALQPFQVGDLLFSCPAYAYVLTVNERGNHCEYCFTRKEGLSKCGRCKQAFYCNVECQKEDWPMHKLECSPMVVFGENWNPSETVRLTARILAKQKIHPERTPSEKLLAVKEFESHLDKLDNEKKDLIQSDIAALHHFYSKHLEFPDNDSLVVLFAQVNCNGFTIEDEELSHLGSAIFPDVALMNHSCCPNVIVTYKGTLAEVRAVQEIKPGEEVFTSYIDLLYPTEDRNDRLRDSYFFTCECQECTTKDKDKAKVEIRKLSDPPKAEAIRDMVRYARNVIEEFRRAKHYKSPSELLEICELSQEKMSSVFEDSNVYMLHMMYQAMGVCLYMQDWEGALQYGQKIIKPYSKHYPLYSLNVASMWLKLGRLYMGLEHKAAGEKALKKAIAIMEVAHGKDHPYISEIKQEIESH
|
O=C(c1cc([nH]c2-c1cnn2)c1ccccc1N1CC[NH+](CC1)CCc1ccc(c(c1)Cl)Cl)NCCC[NH+]1CCCC1
| 0.065
| 7.187087
|
O=C(NCCC[NH+]1CCCC1)c1cc(-c2ccccc2N2CC[NH+](CCc3ccc(Cl)c(Cl)c3)CC2)[nH]c2nncc1-2
| 0.436601
|
MEINDHQLSVAELEQKYQTSATKGLSASLAAELLLRDGPNALRPPRGTPEYVKFARQLAGGLQCLMWVAAAICLIAFAIQASEGDLTTDDNLYLALALIAVVVVTGCFGYYQEFKSTNIIASFKNLVPQQATVIRDGDKFQINADQLVVGDLVEMKGGDRVPADIRILQAQGCKVDNSSLTGESEPQTRSPECTHESPLETRNIAFFSTMCLEGTAQGLVVNTGDRTIIGRIASLASGVENEKTPIAIEIEHFVDIIAGLAILFGATFFIVAMCIGYTFLRAMVFFMAIVVAYVPEGLLATVTVCLSLTAKRLASKNCVVKNLEAVETLGSTSVICSKTGTLTQNRMTVSHLWFDNHIHSADTTEDQSGQTFDQSSETWRALCRVLTLCNRAAFKSGQDAVPVPKRIVIGDASETALLKFSELTLGNAMGYRERFPKVCEIPFNSTNKFQLSIHTLEDPRDPRHVLVMKGAPERVLERCSSILIKGQELPLDEQWREAFQTAYLSLGGLGERVLGFCQLYLSEKDYPPGYAFDVEAMNFPTSGLCFAGLVSMIDPPRATVPDAVLKCRTAGIRVIMVTGDHPITAKAIAASVGIISEGSETVEDIAARLRVPVDQVNRKDARACVINGMQLKDMDPSELVEALRTHPEMVFARTSPQQKLVIVESCQRLGAIVAVTGDGVNDSPALKKADIGVAMGIAGSDAAKNAADMILLDDNFASIVTGVEQGRLIFDNLKKSIAYTLTKNIPELTPYLIYITVSVPLPLGCITILFIELCTDIFPSVSLAYEKAESDIMHLRPRNPKRDRLVNEPLAAYSYFQIGAIQSFAGFTDYFTAMAQEGWFPLLCVGLRPQWENHHLQDLQDSYGQEWTFGQRLYQQYTCYTVFFISIEMCQIADVLIRKTRRLSAFQQGFFRNRILVIAIVFQVCIGCFLCYCPGMPNIFNFMPIRFQWWLVPMPFSLLIFVYDEIRKLGVRCCPG
|
C[NH2+]Cc1cc(n(c1)S(=O)(=O)c1cccnc1)c1ccccc1F
| 0.0024
| 8.619789
|
C[NH2+]Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1
| 1.355076
|
MLTPGNPKWERTNLTYRIRNYTPQLSEAEVERAIKDAFELWSVASPLIFTRISQGEADINIAFYQRDHGDNSPFDGPNGILAHAFQPGQGIGGDAHFDAEETWTNTSANYNLFLVAAHEFGHSLGLAHSSDPGALMYPNYAFRETSNYSLPQDDIDGIQAIYG
|
NC(=O)C[C@@H]1CCCc2c1c1c(=O)[nH]c(nc1s2)C(=O)NCc1ccc2c(c1)NC(=O)CO2
| 0.0074
| 8.130768
|
NC(=O)C[C@@H]1CCCc2sc3nc(C(=O)NCc4ccc5c(c4)NC(=O)CO5)[nH]c(=O)c3c21
| 1.041576
|
PLVDMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
|
O=C([C@H](c1ccc(cc1)N1CCNC1=O)C)NC1=C[C@H](N=N1)C1CC1
| 0.002
| 8.69897
|
C[C@H](C(=O)NC1=C[C@@H](C2CC2)N=N1)c1ccc(N2CCNC2=O)cc1
| 1.405838
|
GNPLVYLDVDANGKPLGRVVLELKADVVPKTAENFRALCTGEKGFGYKGSTFHRVIPSFMCQAGDFTNHNGTGGKSIYGSRFPDENFTLKHVGPGVLSMANAGPNTNGSQFFICTIKTDWLDGKHVVFGHVIEGMDVVKKIESFGSKSGRTSKKIVITDCGQLS
|
O=C(NCC(=O)N1CCCC1)NCc1ccc(cc1)N
| 500
| 3.30103
|
Nc1ccc(CNC(=O)NCC(=O)N2CCCC2)cc1
| -2.054668
|
DLTVEKAADVTWEEEAEQTGVSHNLMITVDDDGTMRIKD
|
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C=O)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)c1ccccc1)CCCC
| 5.6
| 5.251812
|
CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C=O)CCCNC(=N)N
| -0.804063
|
LQKILIGLILGAIVGLILGHYGYAHAVHTYVKPFGDLFVRLLKMLVMPIVFASCVVGAASISPARLGRVGVKIVVYYLLTSAFAVTLGIIMARLFNPGAGIHLAVGGQQFQPHQAPPLVHILLDIVPTNPFGALANGQVLPTIFFAIILGIAITYLMNSENEKVRKSAETLLDAINGLAEAMYKIVNGVMQYAPIGVFALIAYVMAEQGVHVVGELAKVTAAVYVGLTLQILLVYFVLLKIYGIDPISFIKHAKDAMLTAFVTRSSSGTLPVTMRVAKEMGISEGIYCFTLPLGATINMDGTALYQGVATFFIANALGSHLTVGQQLTIVLTAVLASIGTAGVPGAGAIMLAMVLHSVGLPLTDPNVAAAYAMILGIDAILDMGRTMVNVTGDLTGTAIVAKTE
|
OC(=O)C[C@@H](C(=O)O)[NH3+]
| 0.22
| 6.657578
|
[NH3+][C@@H](CC(=O)O)C(=O)O
| 0.097144
|
QTIKIGAQSMSESEIIASMQGQLIEHHTDLKTTTIKNLGSNAVQQQALMNGEIDIAATRYTGDALTGTLRMEPEKDPDKALALTQREFKKRYDLKWYDSYGFDNTYAFTVSKELADQYHLETVSDVKKWAPQLKLGVDNYWMKLKGNGYQDFTKTYGMTFGGTYPMQIGLVYDAVKSGKMDIVLAYSTDGRIKSYGLKMLKDDKQFFPPYDCSPVVPEKVLKEHPELEGIIKKMLGKIDTATMQELNYEVDGNLKEPSVVAKEYLEKHRYFE
|
OCC[AsH](C)(C)C
| 9
| 5.045757
|
C[AsH](C)(C)CCO
| -0.93616
|
AEKPKLHYFNARGRMESTRWLLAAAGVEFEEKFIKSAEDLDKLRNDGYLMFQQVPMVEIDGMKLVQTRAILNYIASKYNLYGKDIKERALIDMYIEGIADLGEMILLLPVCPPEEKDAKLALIKEKIKNRYFPAFEKVLKSHGQDYLVGNKLSRADIHLVELLYYVEELDSSLISSFPLLKALKTRISNLPTVKKFLQPGSPRKPPMDEKSLEEARKIFRF
|
CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O
| 10
| 5
|
C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
| -0.965494
|
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE
|
O=c1[nH]c2ccccc2c2c1cccc2
| 0.014
| 7.853872
|
O=c1[nH]c2ccccc2c2ccccc12
| 0.864063
|
DALSPEQLVLTLLEAEPPHVLISRPASMMMSLTKLADKELVHMISWAKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDLVLDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMYPLVSSRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKGMEHLLNMKVPVYDLLLEMLNAH
|
Oc1ccc(cc1)[C@@H]1Oc2ccc(cc2[C@H]2[C@@H]1CC(C2)(F)F)O
| 0.00044
| 9.356547
|
Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CC(F)(F)C[C@@H]32)cc1
| 1.827397
|
ESETLNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILDLVEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSCRKDMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAE
|
OC(=O)c1ccnc(c1)C[NH2+]Cc1ccccc1
| 0.95
| 6.022276
|
O=C(O)c1ccnc(C[NH2+]Cc2ccccc2)c1
| -0.310134
|
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGAWAGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHDEFRTAAVEGPFVTLDMEDCG
|
CC(=O)Nc1ccc(cc1)C[N@@H+]1CC[C@]2(CC1)C(=NC(=O)N2c1cccc(c1)F)NC1CCCCC1
| 2.8
| 5.552842
|
CC(=O)Nc1ccc(C[NH+]2CCC3(CC2)C(NC2CCCCC2)=NC(=O)N3c2cccc(F)c2)cc1
| -0.611079
|
SPLPWCPHLVAVCPIPAAGLDVTQPCGDCGTIQENWVCLSCYQVYCGRYINGHMLQHHGNSGHPLVLSYIDLSAWCYYCQAYVHHQALLDVKNIAHQNKFG
|
OC(=O)CCn1nc(ccc1=O)c1cccnc1
| 220
| 3.657577
|
O=C(O)CCn1nc(-c2cccnc2)ccc1=O
| -1.826093
|
DIELTQSPASLSVATGEKVTIRCMTSTDIDDDMNWYQQKPGEPPKFLISEGNTLRPGVPSRFSSSGTGTDFVFTIENTLSEDVGDYYCLQSFNVPLTFGCGTKLEI
|
[NH3+]CCCC[C@@H](C(=O)NCC(=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)CC1=NC=NC1)CC(=O)O)[C@H](O)C)C(C)C)C(C)C)Cc1ccc(cc1)O)CC(=O)N)[NH3+]
| 0.022
| 7.657578
|
CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=NC=NC1)C(=O)O)[C@@H](C)O)C(C)C
| 0.738223
|
RRELEELSVGSDGVLIWKIGSYGRRLQEAKAKPNLECFSPAFYTHKYGYKLQVSAFLNGNGSGEGTHLSLYIRVLPGAFDNLLEWPFARRVTFSLLDQSDPGLAKPQHVTETFHPDPNWKNFQKPGFGYPKFISHQDIRKRNYVRDDAVFIRAAVELP
|
NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)[NH3+])CC(C)C
| 46.099998
| 4.336299
|
CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
| -1.390979
|
SMFVSKRRFILKTCGTTLLLKALVPLLKLARDYSGFDSIQSFFYSRKNFMKPSHQGYPHRNFQEEIEFLNAIFPNGAAYCMGRMNSDCWYLYTLDFDQTLEILMSELDPAVMDQFYMKDGVTAKDVTRESGIRDLIPGSVIDATMFNPCGYSMNGMKSDGTYWTIHITPEPEFSYVSFETNLSQTSYDDLIRKVVEVFKPGKFVTTLFVNQKIEGFKRLDCQSAMFNDYNFVFTSFAK
|
C[NH+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(C)nc2c1ncnc2N)C
| 0.6
| 6.221849
|
Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](C[NH+](C)C)[C@@H](O)[C@H]1O
| -0.182192
|
GSHMGKKTKRTADSSSSEDEEEYVVEKVLDRRMVKGQVEYLLKWKGFSEEHNTWEPEKNLDCPELISEFMKKYKKMKEGENNK
|
OC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=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)O)Cc1ccc(cc1)O)CCCNC(=N)N)C)CCCC[NH3+])[C@H](O)C)NC(=O)[C@@H](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](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N)CCCC[NH3+])CCC(=O)N)C)CCCNC(=N)N)CCCC[N+](C)(C)C
| 0.17
| 6.769551
|
C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
| 0.168928
|
QSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTLDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKKKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDFGIANQMQPDTVGTVNYMPPEAIKDMSSKISPKSDVWSLGCILYYMTYGKTPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQIQ
|
Cn1ncc(c1)c1cc2c(n1C(=O)OC(C)(C)C)cc(nc2)Nc1ccc(cc1Cl)c1cncn1C
| 0.003
| 8.522879
|
Cn1cc(-c2cc3cnc(Nc4ccc(-c5cncn5C)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1
| 1.292949
|
EPEWTYPRLSCQGSTFQKALLISPHRFGEARGNSAPLIIREPFIACGPKECKHFALTHYAAQPGGYYNGTREDRNKLRHLISVKLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDSNALIKIKYGEAYTDTYHSYANNILRTQESACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEIFPTGRVEHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTETYLDTPRPDDGSITGPCESNGDKGRGGIKGGFVHQRMASKIGRWYSRTMSKTERMGMELYVRYDGDPWTDSDALAHSGVMVSMKEPGWYSFGFEIKDKKCDVPCIGIEMVHDGGKKTWHSAATAIYCLMGSGQLLWDTVTGVDMAL
|
CCCN(C(=O)[C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)[NH3+])C(=O)O)CCc1ccccc1
| 3.6
| 5.443697
|
CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H]([NH3+])[C@H]1NC(C)=O
| -0.681049
|
EYVKALPSQGLSSSAVLEKLKEYSSMDAFWQEGRASGTVYSGEEKLTELLVKAYGDFAWSNPLHPDIFPGLRKIEAEIVRIACSLFNGGPDSCGCVTSGGTESILMACKAYRDLAFEKGIKTPEIVAPQSAHAAFNKAASYFGMKIVRVPLTKMMEVDVRAMRRAISRNTAMLVCSTPQFPHGVIDPVPEVAKLAVKYKIPLHVDACLGGFLIVFMEKAGYPLEHPFDFRVKGVTSISADTHKYGYAPKGSSLVLYSDKKYRNYQFFVDTDWQGGIYASPTIAGSRPGGISAACWAALMHFGENGYVEATKQIIKTARFLKSELENIKGIFVFGNPQLSVIALGSRDFDIYRLSNLMTAKGWNLNQLQFPPSIHFCITLLHARKRVAIQFLKDIRESVTQIMKNPKAKTTGMGAIYGMAQTTVDRNMVAELSSVFLDSLYSTD
|
N#Cc1ccc(nc1)N1CCN(C[C@H]1C)c1nnc(c2c1cc(Cl)cc2)Cc1ccccc1
| 0.21
| 6.677781
|
C[C@@H]1CN(c2nnc(Cc3ccccc3)c3ccc(Cl)cc23)CCN1c1ccc(C#N)cn1
| 0.110096
|
YNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKFMLPDDDVQGIQSLYGPGDED
|
O=C(c1ccc(cc1)Oc1ccc(cc1)C#C[C@]1(O)C[N@@H+]2CC[C@H]1CC2)NCc1ccncc1
| 0.0794
| 7.10018
|
O=C(NCc1ccncc1)c1ccc(Oc2ccc(C#C[C@]3(O)C[N@H+]4CC[C@@H]3CC4)cc2)cc1
| 0.380887
|
MDTEKLMKAGEIAKKVREKAIKLARPGMLLLELAESIEKMIMELGGKPAFPVNLSINEIAAHYTPYKGDTTVLKEGDYLKIDVGVHIDGFIADTAVTVRVGMEEDELMEAAKEALNAAISVARAGVEIKELGKAIENEIRKRGFKPIVNLSGHKIERYKLHAGISIPNIYRPHDNYVLKEGDVFAIEPFATIGAGQVIEVPPTLIYMYVRDVPVRVAQARFLLAKIKREYGTLPFAYRWLQNDMPEGQLKLALKTLEKAGAIYGYPVLKEIRNGIVAQFEHTIIVEKDSVIVTTE
|
CSCC[C@H]([NH3+])C(=O)O
| 150,000
| 0.823909
|
CSCC[C@H]([NH3+])C(=O)O
| -3.642698
|
HMGQGGSNPKFENIAEGLRALLARSHVERTTDEGTWVAGVFVYGGSKTSLYNLRRGTALAIPQCRLTPLSRLPFGMAPGPGPQPGPLRESIVCYFMVFLQTHIFAEVLKDAIKDLVMTKPAPTCNIRVTVCSFDDGVDLP
|
OC(=O)c1ccccc1n1cccc1
| 2
| 5.69897
|
O=C(O)c1ccccc1-n1cccc1
| -0.517399
|
SPVQYLRWGDPAPIAAVVFACLGLLATLFVTVVFIIYRDTPVVKSSSRELCYIILAGICLGYLCTFLIAKPKQIYCYLQRIGIGLSPAMSYSALVTKTYRAARILAMSKKNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYKISAAQLVIAFILICIQLGIIVALFIMEPPDIMVYLICNTTNLGVVAPLGYNGLLILACTFYAFKTRNVPANFNEAKYIAFTMYTTCIIWLAFVPIYFGSNYKIITMCFSVSLSATVALGCMFVPKVYIILAKPERN
|
COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(c1)C
| 0.00086
| 9.065501
|
COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(C)c1
| 1.640813
|
PGSMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLTEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLR
|
O=Nc1c(OCC2CCCCC2)nc(nc1N)Nc1ccc(cc1)C(=O)N
| 0.034
| 7.468521
|
NC(=O)c1ccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)cc1
| 0.617023
|
ECISVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEADNQTLDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKKKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDFGIANQMQPDGTVNYMPPEAIKDMSISPKSDVWSLGCILYYMTYGKTPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQIQT
|
CCOc1nc(Nc2ccc(cc2)C(=O)N)cc(c1C#N)N
| 0.037
| 7.431798
|
CCOc1nc(Nc2ccc(C(N)=O)cc2)cc(N)c1C#N
| 0.593481
|
MSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGE
|
COc1cc(OC)c2c(c1)n1c(nc(c1nn2)C)c1ccccc1Cl
| 0.00028
| 9.552842
|
COc1cc(OC)c2nnc3c(C)nc(-c4ccccc4Cl)n3c2c1
| 1.953237
|
TSVLFTEAELHTRMRGVAQRIADDYSNCNLKPLENPLVIVSVLKGSFVFTADMVRILGDFGVPTRVEFLRIRGKHVLVLEDILDTALTLREVVDSLKKSEPASIKTLVAIDKPGGRKIPFTAEYVVADVPNVFVVGYGLDYDQSYREVRDVVILKPSVY
|
O=c1nc[nH]c2c1ncn2CCCCP(=O)(O)O
| 58.599998
| 4.232102
|
O=c1nc[nH]c2c1ncn2CCCCP(=O)(O)O
| -1.457777
|
DNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQARGTELDCGIETKIPVDADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH
|
CC(=O)O[C@H](C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1cccc(c1)Cl
| 0.01
| 8
|
CC(=O)O[C@H](C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1cccc(Cl)c1
| 0.957743
|
SGSGEPREEAGALGPAWDESQLRSYSFPTRPIPRLSQSDPRAEELIENEEPVVLTDTNLVYPALKWDLEYLQENIGNGDFSVYSASTHKFLYYDEKKMANFQNFKPRSNREEMKFHEFVEKLQDIQQRGGEERLYLQQTLNDTVGRKIVMDFLGFNWNWINKQQGKRGWGQLTSNLLLIGMEGNVTPAHYDEQQNFFAQIKGYKRCILFPPDQFECLYPYPVHHPCDRQSQVDFDNPDYERFPNFQNVVGYETVVGPGDVLYIPMYWWHHIESLLNGGITITVNFWYKGAPTPKRIEYPLKAHQKVAIMRNIEKMLGEALGNPQEVGPLLNTMIKGRYN
|
OC(=O)c1ccc(c2c1cccn2)O
| 7.6
| 5.119186
|
O=C(O)c1ccc(O)c2ncccc12
| -0.889086
|
SRYEKWEKIKQHYQHWSDSLSEEGRGLLKKLQIPIEPKKDDIIHSLSQEEKELLKRIQIDSSDFLSTEEKEFLKKLQIDIRDLSEKEKEFLKKLKLDIQPYDINQRLQDTGGLIDSPSINLDVRKQYKRDIQNIDALLHQSIGSTLYNKIYLYENMNINNLTATLGADLVDSTDNTKINRGIFNEFKKNFKYSISSNYMIVDINERPALDNERLKWRIQLSPDTRAGYLENGKLILQRNIGLEIKDVQIIKQSEKEYIRIDAKVVPKSKIDTKIQEAQLNINQEWNKALGLPKYTKLITFNVHNRYASNIVESAYLILNEWKNNIQSDLIKKVTNYLVDGNGRFVFTDITLPNIAEQYTHQDEIYEQVHSKGLYVPESRSILLHGPSKGVELRNDSEGFIHEFGHAVDDYAGYLLDKNQSDLVTNSKKFIDIFKEEGSNLTSYGRTNEAEFFAEAFRLMHSTDHAERLKVQKNAPKTFQFINDQIKFIINS
|
ONC(=O)C[C@H](C(=O)N[C@H](C(=O)NC)CC1=CN=C2C1=CC=CC2)CC(C)C
| 22.5
| 4.647818
|
CNC(=O)[C@H](CC1=CN=C2CC=CC=C12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
| -1.191271
|
MQIFVKTLTGKTITLEVEPSDTIENVKAKIQDKEGIPPDQQRLIFAGKQLEDGRTLSDYNIQKESTLHLVLRLRGK
|
C[NH2+][C@H]1C(=O)N[C@@H]2Cc3ccc(cc3)Oc3cc4[C@@H](NC(=O)[C@@H](NC2=O)c2cc(Oc5cc1ccc5O)cc(c2Cl)O)C(=O)N[C@H]1C(=O)N[C@H](C(=O)N[C@@H](c2c(-c5cc1ccc5O)ccc(c2)O)C(=O)NCCC[NH+](C)C)[C@@H](c1ccc(Oc(c3O)c4)c(Cl)c1)O
| 0.14
| 6.853872
|
C[NH2+][C@H]1C(=O)N[C@@H]2Cc3ccc(cc3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1ccc(O)cc1[C@@H](C(=O)NCCC[NH+](C)C)NC3=O
| 0.222984
|
NMDVIGERIKRIKEEHNSTWHYDDENPYKTWAYHGSYEVKATGSASSMINGVVKLLTKPWDVVPMVTQMAMTDTTPFGQQRVFKEKVDTRTPRPLPGTRKVMEITAEWLWRTLGRNKRPRLCTREEFTKKVRTNAADSAKAAVEDEEFWKLVDRERELHKLGKCGSCVYNMSRAIWYMWLGVRYLEFEALGFLNEDHWFSRENSYSGVEGEGLHKLGYILRDISKIPGGAMYADDTAGWDTRITEDDLHNEEKIIQQMDPEHRQLANAIFKLTYQNKVVKVQRPTPTGTVMDIISRKDQRGSGQVGTYGLNTFTNMEAQLVRQMEGEGVLTKADLENPHLLEKKITQWLETKGVERLKRMAISGDDCVVKPIDDRFANALLALNDMGKVRKDIPQWQPSKGWHDWQQVPFCSHHFHELIMKDGRKLVVPCRPQDELIGRARISQGAGWSLRETACLGKAYAQMWSLMYFHRRDLRLASNAICSAVPVHWVPTSRTTWSIHAHHQWMTTEDMLTVWNRVWIEENPWMEDKTPVTTWENVPYLGKREDQWCGSLIGLTSRATWAQNIPTAIQQVRSLIGNEEFLDYM
|
COc1ccc(cc1c1cccs1)CC(=O)O
| 29
| 4.537602
|
COc1ccc(CC(=O)O)cc1-c1cccs1
| -1.261927
|
DTKEQRILRYVQQNAKPGDPQSVLEAIDTYCTQKEWAMNVGDAKGQIMDAVIREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEINPDCAAITQQMLNFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLPDTLLLEKCGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYMKVVDGLEKAIYQGP
|
[NH3+]Cc1cccc(c1)NC(=O)Nc1ccc(cc1)C(=N)N
| 4.4
| 5.356547
|
N=C(N)c1ccc(NC(=O)Nc2cccc(C[NH3+])c2)cc1
| -0.736919
|
DQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDL
|
CCO[C@H](C(=O)O)Cc1ccc(cc1)OCCN1c2ccccc2Oc2c1cccc2
| 0.092
| 7.036212
|
CCO[C@@H](Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O
| 0.339879
|
KVYNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEWVAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRNHLCLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSIIHCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVLLGMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAHILDQAPKARKFFEKLPDGTWNLKKTEYKPPGTRKLHNILGVETGGPGGRRAGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFK
|
COc1ccc(cc1c1cnc(c(n1)C(=O)c1cccnc1)N)N
| 2.8
| 5.552842
|
COc1ccc(N)cc1-c1cnc(N)c(C(=O)c2cccnc2)n1
| -0.611079
|
KYITFRSFTAVLIAFFLTLVLSPSFINRLRKIQRLFGGVKKYTPTMGGIVILIVVTLSTLLLMRWDIKYTWVVLLSFLSFGTIGFWDDYVKLKNKKGISIKTKFLLQVLSASLISVLIYYWADIDTILYFPFFKELYVDLGVLYLPFAVFVIVGSANAVNLTDGLDGLAIGPAMTTATALGVVAYAVGHSKIAQYLNIPYVPYAGELTVFCFALVGAGLGFLWFNSFPAQMFMGDVGSLSIGASLATVALLTKSEFIFAVAAGVFVFETISVILQIIYFRWTGGKRLFKRAPFHHHLELNGLPEPKIVVRMWIISILLAIIAISMLKLR
|
[NH3+]C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)O[C@@H]([C@@H](C(=O)O)[NH2+]CCCNC(=O)[C@@H](NC(=O)[C@H]([C@@H]1CCNC(=N)N1)NC(=O)N[C@H](C(=O)O)C(C)C)CC(C)C)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O
| 0.0172
| 7.764472
|
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]1CCNC(=N)N1)C(=O)NCCC[NH2+][C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](C[NH3+])[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
| 0.80675
|
TDNPDGIDYKTYDYVGVWGFSPLSNTNWFAAGSSTPGGITDWTATMNVNFDRIDNPSITVQHPVQVQVTSYNNNSYRVRFNPDGPIRDVTRGPILKQQLDWIRTQELSEGCDPGMTFTSEGFLTFETKDLSVIIYGNFKTRVTRKSDGKVIMENDEVGTASSGNKCRGLMFVDRLYGNAIASVNKNFRNDAVKQEGFYGAGEVNCKYQDTYILERTGIAMTNYNYDNLNYNQWDLRPPHHDGALNPDYYIPMYYAAPWLIVNGCAGTSEQYSYGWFMDNVSQSYMNTGDTTWNSGQEDLAYMGAQYGPFDQHFVYGAGGGMECVVTAFSLLQGKEFENQVLNKRSVMPPKYVFGFFQGVFGTSSLLRAHMPAGENNISVEEIVEGYQNNNFPFEGLAVDVDMQDNLRVFTTKGEFWTANRVGTGGDPNNRSVFEWAHDKGLVCQTNITCFLRNDNEGQDYEVNQTLRERQLYTKNDSLTGTDFGMTDDGPSDAYIGHLDYGGGVECDALFPDWGRPDVAEWWGNNYKKLFSIGLDFVWQDMTVPAMMPHKIGDDINVKPDGNWPNADDPSNGQYNWKTYHPQVLVTDMRYENHGREPMVTQRNIHAYTLCESTRKEGIVENADTLTKFRRSYIISRGGYIGNQHFGGMWVGDNSTTSNYIQMMIANNINMNMSCLPLVGSDIGGFTSYDNENQRTPCTGDLMVRYVQAGCLLPWFRNHYDRWIESKDHGKDYQELYMYPNEMDTLRKFVEFRYRWQEVLYTAMYQNAAFGKPIIKAASMYNNDSNVRRAQNDHFLLGGHDGYRILCAPVVWENSTERELYLPVLTQWYKFGPDFDTKPLEGAMNGGDRIYNYPVPQSESPIFVREGAILPTRYTLNGENKSLNTYTDEDPLVFEVFPLGNNRADGMCYLDDGGVTTNAEDNGKFSVVKVAAEQDGGTETITFTNDCYEYVFGGPFYVRVRGAQSPSNIHVSSGAGSQDMKVSSATSRAALFNDGENGDFWVDQETDSLWLKLPNVVLPDAVITIT
|
OC[C@@]1(F)OC[C@@H]([C@H]([C@@H]1O)O)O
| 6,500
| 2.187087
|
OC[C@@]1(F)OC[C@H](O)[C@@H](O)[C@@H]1O
| -2.768793
|
KVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQFKNRELQIMRKLDHCNIVRLRYFFYSSKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARI
|
COc1ccc(cc1)c1ocnc1C(=O)NCc1ccncc1
| 0.398
| 6.400117
|
COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1
| -0.067908
|
MFEARLVQGSILKKVLEALKDLINEACWDISSSGVNLQSMDSSHVSLVQLTLRSEGFDTYRCDRNLAMGVNLTSMSKILKCAGNEDIITLRAEDNADTLALVFEAPNQEKVSDYEMKLMDLDVEQLGIPEQEYSCVVKMPSGEFARICRDLSHIGDAVVISCAKDGVKFSASGELGNGNIKLSQTSDKEEEAVTIEMNEPVQLTFALRYLNFFTKATPLSSTVTLSMSADVPLVVEYKIADMGHLKYYLAPKI
|
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)O)CCCC[NH3+])NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[NH3+])CO)CC(=O)O)CCCNC(=N)N)Cc1ccccc1)CC(C)C
| 9.24
| 5.034328
|
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)C[NH3+])C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O)C(C)C)[C@@H](C)O
| -0.943487
|
TRKAVIGYYFIPTNQINNYTETDTSVVPFPVSNITPAKAKQLTHINFSFLDINSNLECAWDPATNDAKARDVVNRLTALKAHNPSLRIMFSIGGWYYSNDLGVSHANYVNAVKTPASRAKFAQSCVRIMKDYGFDGVDIDWEYPQAAEVDGFIAALQEIRTLLNQQTITDGRQALPYQLTIAGAGGAFFLSRYYSKLAQIVAPLDYINLMTYDLAGPWEKVTNHQAALFGDAAGPTFYNALREANLGWSWEELTRAFPSPFSLTVDAAVQQHLMMEGVPSAKIVMGVPFYGRAFKGVSGGNGGQYSSHSTPGEDPYPSTDYWLVGCEECVRDKDPRIASYRQLEQMLQGNYGYQRLWNDKTKTPYLYHAQNGLFVTYDDAESFKYKAKYIKQQQLGGVMFWHLGQDNRNGDLLAALDRYFNAADYDDSQLDMGTGLRYTGVGPGNLPIMTAPAYVPGTTYAQGALVSYQGYVWQTKWGYITSAPGSDSAWLKVGRVA
|
O=C1N[C@@H](C[C@H]2C=NC=N2)C(=O)N2[C@H]1CCC2
| 1,100
| 2.958607
|
O=C1N[C@@H](C[C@H]2C=NC=N2)C(=O)N2CCC[C@@H]12
| -2.274188
|
SPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADERFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCAAAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETELNEALPGDARDTTTPASMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGAGERGARGIVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR
|
CCN1CCN(C(=O)C1=O)C(=O)N[C@@H](C(=O)NCB(O)O)CCc1ccc(cc1)O
| 11.3
| 4.946921
|
CCN1CCN(C(=O)N[C@H](CCc2ccc(O)cc2)C(=O)NCB(O)O)C(=O)C1=O
| -0.999521
|
MERCGWVSQDPLYIAYHDNEWGVPETDSKKLFEMICLEGQQAGLSWITVLKKRENYRACFHQFDPVKVAAMQEEDVERLVQDAGIIRHRGKIQAIIGNARAYLQMEQNGEPFADFVWSFVNHQPQMTQATTLSEIPTSTPASDALSKALKKRGFKFVGTTICYSFMQACGLVNDHVVGCCCYPGNKP
|
Nc1ncn(c2-c1ncn2)C
| 42
| 4.376751
|
Cn1cnc(N)c2ncnc1-2
| -1.365046
|
MDVFLMIRRHKTTIFTDAKESSTVFELKRIVEGILKRPPDEQRLYKDDQLLDDGKTLGEGFTSQTARPQAPATVGLAFRADDTFEALIEPFSSPPELPDVMK
|
CC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@H]([C@@H]([C@H]1C(=O)NCc1ccc(cc1)c1scnc1C)F)O
| 0.244
| 6.61261
|
CC(=O)N[C@H](C(=O)N1C[C@H](O)[C@H](F)[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
| 0.068316
|
MRIVQPVIEQLKAQSHPVCHYIYDLVGLEHHLQHITSSLPSNCQMYYAMKANSERTILDTISQYVEGFEVASQGEIAKGLAFKPANHIIFGGPGKTDEELRYAVSEGVQRIHVESMHELQRLNAILEDEDKTQHILLRVNLARPTQFGISEDEVDDVIEAALVMPNIHLDGFHFHSISNNLDSNLHVDVVKLYFKKAKSWSEKHRFPLKHINLGGGIGVNYADLTSQFEWDNFVENFKTLIVEQEMEDVTLNFECGRFIVAHIGYYVTEVLDIKKVHGAWYAILRGGTQQFRLPVSWQHNHPFEIYRYKDNPYSFEKVSISRQDTTLVGQLCTPKDVFAREVQIDAISTGDVIVFKYAGAYGWSISHHDFLSHPHPEFIYLTQ
|
OC(=O)C(CC(=O)O)(CC(=O)O)O
| 280
| 3.552842
|
O=C(O)CC(O)(CC(=O)O)C(=O)O
| -1.893236
|
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.