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 |
|---|---|---|---|---|---|
MASMTGGQQMGRGSSDAVSSDRNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEECLVRTT | CC[C@@H](C(=O)N[C@H]1[C@H](CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)CN)N | 0.34 | 6.468521 | CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)CC[C@@H]1CN | -0.024056 |
MSVPTDGAVTTSQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV | C[C@@]1(C[C@@H]([C@H](N(C1=O)[C@H](CS(=O)(=O)C(C)(C)C)C2CC2)c3ccc(cc3)Cl)c4cccc(c4)Cl)Cc5ccc(cn5)C(=O)O | 0.0001 | 10 | CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ccc(C(=O)O)cn2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 | 2.239901 |
MSVPTDGAVTTSQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV | C[C@@]1(C(=O)N([C@@H]([C@H](O1)c2cccc(c2)Cl)c3ccc(cc3)Cl)[C@H](CS(=O)(=O)C(C)(C)C)C4CC4)Cc5ccc(cn5)C(=O)O | 0.0001 | 10 | CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@](C)(Cc2ccc(C(=O)O)cn2)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 | 2.239901 |
MSVPTDGAVTTSQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV | C[C@@]1(C[C@@H]([C@H](N(C1=O)[C@H](CS(=O)(=O)C(C)(C)C)C2CC2)c3ccc(c(c3)F)Cl)c4cccc(c4)Cl)Cc5ncc(s5)CC(=O)O | 0.0001 | 10 | CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ncc(CC(=O)O)s2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)c(F)c1 | 2.239901 |
GSHMNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEECLVR | C[C@@H]1CN([C@H](C[NH2+]1)COC)CC(=O)N2CC(c3c2cc(nc3)Cc4ccccc4)(C)C | 0.16 | 6.79588 | COC[C@H]1C[NH2+][C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Cc3ccccc3)cc21 | 0.185807 |
GSHMNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEECLVR | C[C@@H](C(=O)Nc1cccc(n1)N)[NH3+] | 110 | 3.958607 | C[C@H]([NH3+])C(=O)Nc1cccc(N)n1 | -1.633109 |
GSHMNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEECLVR | C[C@@H]1CN(CC[NH2+]1)CC(=O)N2CCc3c2cc(nc3)Cl | 7.7 | 5.113509 | C[C@@H]1CN(CC(=O)N2CCc3cnc(Cl)cc32)CC[NH2+]1 | -0.892725 |
GSHMNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEECLVR | C[C@@H]1CN([C@H](C[NH2+]1)COC)CC(=O)N2CC(c3c2cc(nc3)Cl)(C)C | 0.64 | 6.19382 | COC[C@H]1C[NH2+][C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Cl)cc21 | -0.200161 |
GSHMNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEECLVR | C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)[NH3+] | 1,200 | 2.920819 | CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(N)=O | -2.298413 |
GSHMNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEECLVR | C[C@@H]1CN(CC[NH2+]1)CC(=O)N2CC(c3c2cc(cc3)Cl)(C)C | 5.5 | 5.259637 | C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ccc(Cl)cc32)CC[NH2+]1 | -0.799046 |
MGSSHHHHHHSSGLVPRGSHMGTASNGSTQQLPQTIIIGVRKGGTRALLEMLSLHPDVAAAENEVHFFDWEEHYSQGLGWYLTQMPFSSPHQLTVEKTPAYFTSPKVPERIHSMNPTIRLLLILRDPSERVLSDYTQVLYNHLQKHKPYPPIEDLLMRDGRLNLDYKALNRSLYHAHMLNWLRFFPLGHIHIVDGDRLIRDPFPEIQKVERFLKLSPQINASNFYFNKTKGFYCLRDSGKDRCLHESKGRAHPQVDPKLLDKLHEYFHEPNKKFFKLVGRTFDWH | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N | 14 | 4.853872 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O | -1.059173 |
GAMTAEALELGRQQAQLLRRSVRRFSTDPVPGDLVEAAVAEALTAPAPHHTRPTRFVWLQTPAIRARLLDRMKDKWRSDLTSDGLPADAIERRVARGQILYDAPEVVIPMLVPDGAHSYPDAARTDAEHTMFTVAVGAAVQALLVALAVRGLGSCWIGSTIFAADLVRDELDLPVDWEPLGAIAIGYADEPSGLRDPVPAADLLILK | C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)O[P@](=O)(O)OC[C@H]([C@H]([C@H](CN1c2cc(ccc2C=C3C1=NC(=O)NC3=O)O)O)O)O | 1.47 | 5.832683 | C[C@H](O[P@](=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2nc(=O)[nH]c(=O)c-2cc2ccc(O)cc21)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O | -0.431679 |
GAMTAEALELGRQQAQLLRRSVRRFSTDPVPGDLVEAAVAEALTAPAPHHTRPTRFVWLQTPAIRARLLDRMKDKWRSDLTSDGLPADAIERRVARGQILYDAPEVVIPMLVPDGAHSYPDAARTDAEHTMFTVAVGAAVQALLVALAVRGLGSCWIGSTIFAADLVRDELDLPVDWEPLGAIAIGYADEPSGLRDPVPAADLLILK | Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O | 14.7 | 4.832683 | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C | -1.072757 |
HMMQSWSAPAIPVVPGRGPALRLFDSADRQVRPVTPGPTATMYVCGITPYDATHLGHAATYLTFDLVHRLWLDAGHTVQYVQNVTDVDDPLFERAERDGIDWRTLGDRETQLFREDMAALRVLPPHDYVAATDAIAEVVEMVEKLLASGAAYIVEDAEYPDVYFRADATAQFGYESGYDRDTMLTLFAERGGDPDRPGKSDQLDALLWRAERPGEPSWPSPFGRGRPGWHVECSAIALTRIGTGLDIQGGGSDLIFPHHEYSAAHAESVTGERRFARHYVHTGMIGWDGHKMSKSRGNLVLVSQLRAQGVDPSAIRLGLF... | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)[C@H](CS)N)O)O)N | 0.3 | 6.522879 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CS)[C@@H](O)[C@H]1O | 0.010792 |
MGSSHHHHHHSSGLEVLFQGPAYTASDGDTAMKAFNDTFWDPNAKMFWKDSKREKHQDFWVEAELWELVMDAYQHTSDPALKAELKTQIDDVYDGTVAKYGQDWTNNPFNDDIMWWAMGSARAYQITGNPRYLEAARDHFDFVYDTQWDEEFANGGIWWLNSDHNTKNACINFPAAQAALYLYDITKDEHYLNAATKIFRWGKTMLTDGNGKVFDRIEIEHGAVPDATHYNQGTYIGSAVGLYKATGNAVYLDDAVKAAKFTKNHLVDSNGVLNYEGPNGDLKGGKTILMRNLAHLQKTLDETGQYPEFSAEFDEWLAFN... | C1[C@@H]([C@H]([C@@H](CN1)O)O)CS[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O | 0.9 | 6.045757 | OC[C@H]1O[C@H](SC[C@H]2CNC[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O | -0.295081 |
MSDCRTYGFNTQIVHAGQQPDPSTGALSTPIFQTSTFVFDSAEQGAARFALEESGYIYTRLGNPTTDALEKKLAVLERGEAGLATASGISAITTTLLTLCQQGDHIVSASAIYGHTHAFLSHSMPKFGINVSFVDAAKPEEIRAAMRPETKVVYIETPANPTLSLVDIETVAGIAHQQGALLVVDNTFMSPYCQQPLQLGADIVVHSVTKYINGHGDVIGGIIVGKQEFIDQARFVGLKDITGGCMSPFNAWLTLRGVKTLGIRMERHCENALKIARFLEGHPSITRVYYPGLSSHPQYELGQRQMSLPGGIISFEIAGG... | CCCC[C@@H](C(=O)O)N | 600 | 3.221849 | CCCC[C@H](N)C(=O)O | -2.105429 |
QAVPVTLHNEQVTYAADITVGSNNQKLNVIVDTGSSDLWVPDVNIDCQVTYSDQTADFCKQKGTYDPSGSSASQDLNTPFSIGYGDGSSSQGTLYKDTVGFGGVSIKNQVLADVDSTSIDQGILGVGYKTNEAGGSYDNVPVTLKKQGVIAKNAYSLYLNSPDSATGQIIFGGVDNAKYSGSLIALPVTSDRELRISLGSVEVSGKTINTDNVDVLLDSGTTITYLQQDLADQIIKAFNGKLTQDSNGNSFYEVDCNLSGDVVFNFSKNAKISVPASDFAASTQGDDGQPYDKCQLLFDVNKANILGDNFLRSAYIVYDL... | CCCC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@H](C[C@@H](C(C)C)C(=O)NCCCC)O)N2CCN([C@@H](C2=O)Cc3ccccc3)C(=O)N4CCN(CC4)C | 0.00017 | 9.769551 | CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N1CCN(C(=O)N2CCN(C)CC2)[C@H](Cc2ccccc2)C1=O)C(C)C | 2.092165 |
DKEINNTIDAIEDKNFKQVYKDSSYISKSDNGEVEMTERPIKIYNSLGVKDINIQDRKIKKVSKNKKRVDAQYKIKTNYGNIDRNVQFNFVKEDGMWKLDWDHSVIIPGMQKDQSIHIENLKSERGKILDRNNVELANTGTAYEIGIVPKNVSKKDYKAIAKELSISEDYIKQQMDQNWVQDDTFVPLKTVKKMDEYLSDFAKKFHLTTNETESRNYPLGKATSHLLGYVGPINSEELKQKEYKGYKDDAVIGKKGLEKLYDKKLQHEDGYRVTIVDDNSNTIAHTLIEKKKKDGKDIQLTIDAKVQKSIYNNMKNDYGS... | c1ccc2c(c1)C(=O)N(C(=N2)/C=C/c3ccc(cc3)C#N)c4cccc(c4)C(=O)O | 17.5 | 4.756962 | N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(=O)O)c2)cc1 | -1.1213 |
MEPSSLELPADTVQRIAAELKCHPTDERVALHLDEEDKLRHFRECFYIPKIQDLPPVDLSLVNKDENAIYFLGNSLGLQPKMVKTYLEEELDKWAKIAAYGHEVGKRPWITGDESIVGLMKDIVGANEKEIALMNALTVNLHLLMLSFFKPTPKRYKILLEAKAFPSDHYAIESQLQLHGLNIEESMRMIKPREGEETLRIEDILEVIEKEGDSIAVILFSGVHFYTGQHFNIPAITKAGQAKGCYVGFDLAHAVGNVELYLHDWGVDFACWCSYKYLNAGAGGIAGAFIHEKHAHTIKPALVGWFGHELSTRFKMDNKL... | c1cc(cc(c1)O)C(=O)NCC(=O)O | 60 | 4.221849 | O=C(O)CNC(=O)c1cccc(O)c1 | -1.46435 |
MTATEELTFESTSRFAEVDVDGPLKLHYHEAGVGNDQTVVLLHGGGPGAASWTNFSRNIAVLARHFHVLAVDQPGYGHSDKRAEHGQFNRYAAMALKGLFDQLGLGRVPLVGNALGGGTAVRFALDYPARAGRLVLMGPGGLSINLFAPDPTEGVKRLSKFSVAPTRENLEAFLRVMVYDKNLITPELVDQRFALASTPESLTATRAMGKSFAGADFEAGMMWREVYRLRQPVLLIWGREDRVNPLDGALVALKTIPRAQLHVFGQCGHWVQVEKFDEFNKLTIEFLGGGR | C[C@H](C=CC(=O)C(=O)[O-])C(=O)CC[C@@H]1[C@H]2CC[C@@H]([C@]2(CCC1=O)C)O | 51 | 4.29243 | C[C@H](C=CC(=O)C(=O)[O-])C(=O)CC[C@H]1C(=O)CC[C@]2(C)[C@@H](O)CC[C@H]12 | -1.419102 |
MTATEELTFESTSRFAEVDVDGPLKLHYHEAGVGNDQTVVLLHGGGPGAASWTNFSRNIAVLARHFHVLAVDQPGYGHSDKRAEHGQFNRYAAMALKGLFDQLGLGRVPLVGNALGGGTAVRFALDYPARAGRLVLMGPGGLSINLFAPDPTEGVKRLSKFSVAPTRENLEAFLRVMVYDKNLITPELVDQRFALASTPESLTATRAMGKSFAGADFEAGMMWREVYRLRQPVLLIWGREDRVNPLDGALVALKTIPRAQLHVFGQCGHWVQVEKFDEFNKLTIEFLGGGR | c1c(cc(c(c1Cl)O)Cl)C(=O)O | 540 | 3.267606 | O=C(O)c1cc(Cl)c(O)c(Cl)c1 | -2.076095 |
MTATEELTFESTSRFAEVDVDGPLKLHYHEAGVGNDQTVVLLHGGGPGAASWTNFSRNIAVLARHFHVLAVDQPGYGHSDKRAEHGQFNRYAAMALKGLFDQLGLGRVPLVGNALGGGTAVRFALDYPARAGRLVLMGPGGLSINLFAPDPTEGVKRLSKFSVAPTRENLEAFLRVMVYDKNLITPELVDQRFALASTPESLTATRAMGKSFAGADFEAGMMWREVYRLRQPVLLIWGREDRVNPLDGALVALKTIPRAQLHVFGQCGHWVQVEKFDEFNKLTIEFLGGGR | c1c(cc(cc1Cl)Cl)S(=O)(=O)N | 410 | 3.387216 | NS(=O)(=O)c1cc(Cl)cc(Cl)c1 | -1.999416 |
PMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAFGGSSEPCALCSLHSIGKIGGAQNRSYSKLLCGLLAERLRISPDRVYINYYDMNAANVGWNNSTFALEHHHHHH | c1cc(c(cc1C2=COc3cc(ccc3C2=O)O)O)O | 0.038 | 7.420217 | O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)ccc12 | 0.586056 |
PMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAFGGSSEPCALCSLHSIGKIGGAQNRSYSKLLCGLLAERLRISPDRVYINYYDMNAANVGWNNSTFALEHHHHHH | COC(=O)C[C@H]1CC(=NO1)c2ccc(cc2)O | 7 | 5.154902 | COC(=O)C[C@H]1CC(c2ccc(O)cc2)=NO1 | -0.866189 |
PMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAFGGSSEPCALCSLHSIGKIGGAQNRSYSKLLCGLLAERLRISPDRVYINYYDMNAANVGWNNSTFALEHHHHHH | c1ccn2cc(nc2c1)c3ccc(c(c3)O)O | 26.6 | 4.575119 | Oc1ccc(-c2cn3ccccc3n2)cc1O | -1.237877 |
PMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAFGGSSEPCALCSLHSIGKIGGAQNRSYSKLLCGLLAERLRISPDRVYINYYDMNAANVGWNNSTFALEHHHHHH | COc1ccc(cc1)N2Cc3ccc(cc3OC2=O)O | 0.055 | 7.259637 | COc1ccc(N2Cc3ccc(O)cc3OC2=O)cc1 | 0.483112 |
PMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAFGGSSEPCALCSLHSIGKIGGAQNRSYSKLLCGLLAERLRISPDRVYINYYDMNAANVGWNNSTFALEHHHHHH | CCOC(=O)C1=Cc2ccc(cc2OC1=O)O | 7.4 | 5.130768 | CCOC(=O)c1cc2ccc(O)cc2oc1=O | -0.881661 |
PMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAFGGSSEPCALCSLHSIGKIGGAQNRSYSKLLCGLLAERLRISPDRVYINYYDMNAANVGWNNSTFALEHHHHHH | c1cc(cc(c1)Oc2cccc3c2ccc(n3)c4cn(nn4)c5ccc(c(c5)F)O)C(=O)O | 0.071 | 7.148742 | O=C(O)c1cccc(Oc2cccc3nc(-c4cn(-c5ccc(O)c(F)c5)nn4)ccc23)c1 | 0.412019 |
PMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAFGGSSEPCALCSLHSIGKIGGAQNRSYSKLLCGLLAERLRISPDRVYINYYDMNAANVGWNNSTFALEHHHHHH | CN1C=Cc2ccc(nc2C1=O)c3cn(nn3)c4ccc(c(c4)F)O | 0.111 | 6.954677 | Cn1ccc2ccc(-c3cn(-c4ccc(O)c(F)c4)nn3)nc2c1=O | 0.287608 |
PMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAFGGSSEPCALCSLHSIGKIGGAQNRSYSKLLCGLLAERLRISPDRVYINYYDMNAANVGWNNSTFALEHHHHHH | c1cc(cc(c1)C(=O)O)c2c[nH]nc2 | 113 | 3.946922 | O=C(O)c1cccc(-c2cn[nH]c2)c1 | -1.6406 |
PMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAFGGSSEPCALCSLHSIGKIGGAQNRSYSKLLCGLLAERLRISPDRVYINYYDMNAANVGWNNSTFALEHHHHHH | C[C@H](C(=O)c1c2ccccn2nc1C(C)C)N | 54 | 4.267606 | CC(C)c1nn2ccccc2c1C(=O)[C@@H](C)N | -1.435016 |
PMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAFGGSSEPCALCSLHSIGKIGGAQNRSYSKLLCGLLAERLRISPDRVYINYYDMNAANVGWNNSTFALEHHHHHH | COCCOc1ccc2c(c1)ccc(n2)c3cn(nn3)c4ccc(cc4)O | 0.65 | 6.187087 | COCCOc1ccc2nc(-c3cn(-c4ccc(O)cc4)nn3)ccc2c1 | -0.204478 |
PMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAFGGSSEPCALCSLHSIGKIGGAQNRSYSKLLCGLLAERLRISPDRVYINYYDMNAANVGWNNSTFALEHHHHHH | c1cc(ccc1C=NOC(=O)C2CCCCC2)O | 1.3 | 5.886056 | O=C(ON=Cc1ccc(O)cc1)C1CCCCC1 | -0.397462 |
PMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAFGGSSEPCALCSLHSIGKIGGAQNRSYSKLLCGLLAERLRISPDRVYINYYDMNAANVGWNNSTFALEHHHHHH | CC(C)(C)CC(=O)O/N=C/c1ccc(cc1)O | 7 | 5.154902 | CC(C)(C)CC(=O)O/N=C/c1ccc(O)cc1 | -0.866189 |
PMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAFGGSSEPCALCSLHSIGKIGGAQNRSYSKLLCGLLAERLRISPDRVYINYYDMNAANVGWNNSTFALEHHHHHH | c1ccc(cc1)Oc2ccc(cc2C(=O)O)c3c[nH]nc3 | 6.8 | 5.167491 | O=C(O)c1cc(-c2cn[nH]c2)ccc1Oc1ccccc1 | -0.858119 |
PMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAFGGSSEPCALCSLHSIGKIGGAQNRSYSKLLCGLLAERLRISPDRVYINYYDMNAANVGWNNSTFALEHHHHHH | c1ccc2cc(ccc2c1)Oc3ccc(cc3C(=O)O)c4c[nH]nc4 | 4.3 | 5.366531 | O=C(O)c1cc(-c2cn[nH]c2)ccc1Oc1ccc2ccccc2c1 | -0.730518 |
PMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAFGGSSEPCALCSLHSIGKIGGAQNRSYSKLLCGLLAERLRISPDRVYINYYDMNAANVGWNNSTFALEHHHHHH | CN1C=Cc2ccc(nc2C1=O)c3cn(nn3)c4ccc(cc4)O | 0.213 | 6.67162 | Cn1ccc2ccc(-c3cn(-c4ccc(O)cc4)nn3)nc2c1=O | 0.106147 |
PMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAFGGSSEPCALCSLHSIGKIGGAQNRSYSKLLCGLLAERLRISPDRVYINYYDMNAANVGWNNSTFALEHHHHHH | c1ccc2cc(ccc2c1)Oc3ccc(cc3C(=O)O)c4c[nH]nc4F | 0.51 | 6.29243 | O=C(O)c1cc(-c2c[nH]nc2F)ccc1Oc1ccc2ccccc2c1 | -0.136944 |
PMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAFGGSSEPCALCSLHSIGKIGGAQNRSYSKLLCGLLAERLRISPDRVYINYYDMNAANVGWNNSTFALEHHHHHH | COc1c(ccc(c1)c2cc(c(cc2)/N=N/c3c(c4c(c(cc(c4cc3)S(=O)(=O)O)S(=O)(=O)O)N)O)OC)/N=N/c5c(c6c(c(cc(c6cc5)S(=O)(=O)O)S(=O)(=O)O)N)O | 0.81 | 6.091515 | COc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(OC)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O | -0.265747 |
PMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAFGGSSEPCALCSLHSIGKIGGAQNRSYSKLLCGLLAERLRISPDRVYINYYDMNAANVGWNNSTFALEHHHHHH | c1cc(c(cc1n2cc(nn2)c3ccc4c(n3)C(=O)N(C=C4)CC(=O)O)F)O | 0.094 | 7.026872 | O=C(O)Cn1ccc2ccc(-c3cn(-c4ccc(O)c(F)c4)nn3)nc2c1=O | 0.333891 |
PHIDIKCFPRELDEQQKAALAADITDVIIRHLNSKDSSISIALQQIQPESWQAIWDAEIAPQMEALIKKPGYSMNA | c1cc(ccc1C=C(/C(=O)[O-])F)O | 230 | 3.638272 | O=C([O-])C(F)=Cc1ccc(O)cc1 | -1.838469 |
PHIDIKCFPRELDEQQKAALAADITDVIIRHLNSKDSSISIALQQIQPESWQAIWDAEIAPQMEALIKKPGYSMNA | c1ccc(cc1)C(=O)O | 3,300 | 2.481486 | O=C(O)c1ccccc1 | -2.58006 |
MKKVIIAGNGPSLKEIDYSRLPNDFDVFRCNQFYFEDKYYLGKKCKAVFYNPSLFFEQYYTLKHLIQNQEYETELIMCSNYNQAHLENENFVKTFYDYFPDAHLGYDFFKQLKDFNAYFKFHEIYFNQRITSGVYMCAVAIALGYKEIYLSGIDFYQNGSSYAFDTKQKNLLKLAPNFKNDNSHYIGHSKNTDIKALEFLEKTYKIKLYCLCPNSLLANFIELAPNLNSNFIIQEKNNYTKDILIPSSEAYGKFSKNIN | CC(=O)N[C@@H]1[C@H]([C@H](C(O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[P@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)F)O | 657 | 3.182435 | CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)C(O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | -2.130697 |
MLSFQYPDVYRDETAIQDYHGHKVCDPYAWLEDPDSEQTKAFVEAQNKITVPFLEQCPIRGLYKERMTELYDYPKYSCHFKKGKRYFYFYNTGLQNQRVLYVQDSLEGEARVFLDPNILSDDGTVALRGYAFSEDGEYFAYGLSASGSDWVTIKFMKVDGAKELPDVLERVKFSCMAWTHDGKGMFYNAYPQQDGKSDGTETSTNLHQKLYYHVLGTDQSEDILCAEFPDEPKWMGGAELSDDGRYVLLSIREGCDPVNRLWYCDLQQESNGITGILKWVKLIDNFEGEYDYVTNEGTVFTFKTNRHSPNYRLINIDFTD... | c1ccc(cc1)C2(C(=O)N(C(=O)N2)CCCC(=O)N3CCC[C@H]3C(=O)N4CCCC4)c5ccccc5 | 0.041 | 7.387216 | O=C([C@@H]1CCCN1C(=O)CCCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)N1CCCC1 | 0.5649 |
MLSFQYPDVYRDETAIQDYHGHKVCDPYAWLEDPDSEQTKAFVEAQNKITVPFLEQCPIRGLYKERMTELYDYPKYSCHFKKGKRYFYFYNTGLQNQRVLYVQDSLEGEARVFLDPNILSDDGTVALRGYAFSEDGEYFAYGLSASGSDWVTIKFMKVDGAKELPDVLERVKFSCMAWTHDGKGMFYNAYPQQDGKSDGTETSTNLHQKLYYHVLGTDQSEDILCAEFPDEPKWMGGAELSDDGRYVLLSIREGCDPVNRLWYCDLQQESNGITGILKWVKLIDNFEGEYDYVTNEGTVFTFKTNRHSPNYRLINIDFTD... | c1cc(ccc1COC2=NC(=C3C=C[C@H](N3C2=O)C(=O)N4CCCC4)Cl)F | 0.04 | 7.39794 | O=C([C@@H]1C=Cc2c(Cl)nc(OCc3ccc(F)cc3)c(=O)n21)N1CCCC1 | 0.571775 |
MLSFQYPDVYRDETAIQDYHGHKVCDPYAWLEDPDSEQTKAFVEAQNKITVPFLEQCPIRGLYKERMTELYDYPKYSCHFKKGKRYFYFYNTGLQNQRVLYVQDSLEGEARVFLDPNILSDDGTVALRGYAFSEDGEYFAYGLSASGSDWVTIKFMKVDGAKELPDVLERVKFSCMAWTHDGKGMFYNAYPQQDGKSDGTETSTNLHQKLYYHVLGTDQSEDILCAEFPDEPKWMGGAELSDDGRYVLLSIREGCDPVNRLWYCDLQQESNGITGILKWVKLIDNFEGEYDYVTNEGTVFTFKTNRHSPNYRLINIDFTD... | c1ccc(cc1)CCCC(=O)N2C[C@H](C[C@H]2C(=O)N3CCCC3)n4cc(nn4)c5ccc(cc5)F | 0.033 | 7.481486 | O=C([C@@H]1C[C@H](n2cc(-c3ccc(F)cc3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1 | 0.625334 |
GSHMASNKYKRIFLVVMDSVGIGEAPDAEQFGDLGSDTIGHIAEHMNGLQMPNMVKLGLGNIREMKGISKVEKPLGYYTKMQEKSTGKDQMTGHWEIMGLYIDTPFQVFPEGFPKELLDELEEKTGRKIIGNKPASGTEILDELGQEQMETGSLIVYTSADSVLQIAAHEEVVPLDELYKICKIARELTLDEKYMVGRVIARPFVGEPGNFTRTPNRHDYALKPFGRTVMNELKDSDYDVIAIGKISDIYDGEGVTESLRTKSNMDGMDKLVDTLNMDFTGLSFLNLVDFDALFGHRRDPQGYGEALQEYDARLPEVFAK... | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[P@](=O)(O)[O-])O)O)O)OP(=O)(O)O | 0.23 | 6.638272 | O=P(O)(O)OC[C@H]1O[C@H](O[P@@](=O)([O-])O)[C@H](O)[C@@H](O)[C@@H]1O | 0.084768 |
GSHMASNKYKRIFLVVMDSVGIGEAPDAEQFGDLGSDTIGHIAEHMNGLQMPNMVKLGLGNIREMKGISKVEKPLGYYTKMQEKSTGKDQMTGHWEIMGLYIDTPFQVFPEGFPKELLDELEEKTGRKIIGNKPASGTEILDELGQEQMETGSLIVYTSADSVLQIAAHEEVVPLDELYKICKIARELTLDEKYMVGRVIARPFVGEPGNFTRTPNRHDYALKPFGRTVMNELKDSDYDVIAIGKISDIYDGEGVTESLRTKSNMDGMDKLVDTLNMDFTGLSFLNLVDFDALFGHRRDPQGYGEALQEYDARLPEVFAK... | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[P@](=O)(O)[O-])O)O)O)OP(=O)(O)O | 0.47 | 6.327902 | O=P(O)(O)OC[C@H]1O[C@H](O[P@@](=O)([O-])O)[C@H](O)[C@@H](O)[C@@H]1O | -0.114204 |
AGHMLPVEPPAELLQLGGGDVGGGRLSVDASDIAEASRDFGGVARAEPMAVFHPRAAGDVAGLVGAAFRSARGFRVSARGHGHSISGQAQAAGGVVVDMSRGRGPGAAVARALPVHSAALGGHYVDVWGGELWVDVLNWTLSHGGLAPRSWTDYLYLSVGGTLSNAGISGQAFHHGPQISNVYELDVVTGKGEVVTCSETENPDLFFGVLGGLGQFGIITRARIALERAPKRVRWIRALYSNFSEFTADQERLISLGSGGGRRFDYVEGFVVAAEGLINNWRSSFFSPQNPVKLTSLKHHSSVLYCLEVTKNYDDETAGS... | c1cc(cc(c1)OC(F)(F)F)NC(=O)Nc2cnns2 | 35 | 4.455932 | O=C(Nc1cccc(OC(F)(F)F)c1)Nc1cnns1 | -1.314284 |
AGHMLPVEPPAELLQLGGGDVGGGRLSVDASDIAEASRDFGGVARAEPMAVFHPRAAGDVAGLVGAAFRSARGFRVSARGHGHSISGQAQAAGGVVVDMSRGRGPGAAVARALPVHSAALGGHYVDVWGGELWVDVLNWTLSHGGLAPRSWTDYLYLSVGGTLSNAGISGQAFHHGPQISNVYELDVVTGKGEVVTCSETENPDLFFGVLGGLGQFGIITRARIALERAPKRVRWIRALYSNFSEFTADQERLISLGSGGGRRFDYVEGFVVAAEGLINNWRSSFFSPQNPVKLTSLKHHSSVLYCLEVTKNYDDETAGS... | c1ccc(c(c1)CCO)NC(=O)Nc2cnns2 | 120 | 3.920819 | O=C(Nc1cnns1)Nc1ccccc1CCO | -1.657334 |
LAAGTPALGDDRGRPWPASLAALALDGKLRTDSNATAAASTDFGNITSALPAAVLYPSSTADLVALLSAANSTPGWPYTIAFRGRGHSLMGQAFAPGGVVVNMASLGDAAAPPRINVSADGRYVDAGGEQVWIDVLRASLARGVAPRSWTDYLYLTVGGTLSNAGISGQAFRHGPQISNVLEMDVITGHGEMVTCSKQLNADLFDAVLGGLGQFGVITRARIAVEPAPARARWVRLVYTDFAAFSADQERLTAPRPGGGGASFGPMSYVEGSVFVNQSLATDLANTGFFTDADVARIVALAGERNATTVYSIEATLNYDN... | c1ccc(cc1)NC(=O)Nc2ccnc(c2)Cl | 1.5 | 5.823909 | O=C(Nc1ccccc1)Nc1ccnc(Cl)c1 | -0.437303 |
LAAGTPALGDDRGRPWPASLAALALDGKLRTDSNATAAASTDFGNITSALPAAVLYPSSTADLVALLSAANSTPGWPYTIAFRGRGHSLMGQAFAPGGVVVNMASLGDAAAPPRINVSADGRYVDAGGEQVWIDVLRASLARGVAPRSWTDYLYLTVGGTLSNAGISGQAFRHGPQISNVLEMDVITGHGEMVTCSKQLNADLFDAVLGGLGQFGVITRARIAVEPAPARARWVRLVYTDFAAFSADQERLTAPRPGGGGASFGPMSYVEGSVFVNQSLATDLANTGFFTDADVARIVALAGERNATTVYSIEATLNYDN... | c1ccc(cc1)NC(=O)Nc2ccnc(c2)Cl | 18 | 4.744728 | O=C(Nc1ccccc1)Nc1ccnc(Cl)c1 | -1.129144 |
LAAGTPALGDDRGRPWPASLAALALDGKLRTDSNATAAASTDFGNITSALPAAVLYPSSTADLVALLSAANSTPGWPYTIAFRGRGHSLMGQAFAPGGVVVNMASLGDAAAPPRINVSADGRYVDAGGEQVWIDVLRASLARGVAPRSWTDYLYLTVGGTLSNAGISGQAFRHGPQISNVLEMDVITGHGEMVTCSKQLNADLFDAVLGGLGQFGVITRARIAVEPAPARARWVRLVYTDFAAFSADQERLTAPRPGGGGASFGPMSYVEGSVFVNQSLATDLANTGFFTDADVARIVALAGERNATTVYSIEATLNYDN... | c1ccc(cc1)CNC(=O)Nc2ccnc(c2)Cl | 42 | 4.376751 | O=C(NCc1ccccc1)Nc1ccnc(Cl)c1 | -1.365046 |
GKRQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAPSSRRTTLCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSKPS | Cc1cc([nH]n1)Nc2cc(nc(n2)Sc3ccc(cc3)NC(=O)C4CC4)N5CCN(CC5)C | 0.0059 | 8.229148 | Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)[nH]n1 | 1.104645 |
GKRQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAPSSRRTTLCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSKPS | COc1ccc(cc1OC)Nc2nc(nc(n2)Nc3ccc4c(c3)cccn4)NCCc5ccccc5F | 2.1 | 5.677781 | COc1ccc(Nc2nc(NCCc3ccccc3F)nc(Nc3ccc4ncccc4c3)n2)cc1OC | -0.530983 |
GSDVVDPDIFNRDPRDHYDLLQRLGGGTYGEVFKARDKVSGDLVALKMVKMEPDDDVSTLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGISAQIGATLARRLAFIGTPYWMAPEVAAVALKGGYNELCDIWSLGITAIELAELQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRPSATKMLSHQLVSQPGLNRGLILDLLDKLKNGNS | CC(C)n1c2cc(ncc2cn1)Nc3cc(nc(n3)N4CCC(C4)(F)F)[C@@H]5CCNC5 | 0.0045 | 8.346787 | CC(C)n1ncc2cnc(Nc3cc([C@@H]4CCNC4)nc(N4CCC(F)(F)C4)n3)cc21 | 1.180061 |
GSDVVDPDIFNRDPRDHYDLLQRLGGGTYGEVFKARDKVSGDLVALKMVKMEPDDDVSTLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGISAQIGATLARRLAFIGTPYWMAPEVAAVALKGGYNELCDIWSLGITAIELAELQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRPSATKMLSHQLVSQPGLNRGLILDLLDKLKNGNS | CCN(CC)CCNC(=O)c1c(c([nH]c1C)/C=C2/c3cc(ccc3NC2=O)F)C | 0.016 | 7.79588 | CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C | 0.826886 |
GSDVVDPDIFNRDPRDHYDLLQRLGGGTYGEVFKARDKVSGDLVALKMVKMEPDDDVSTLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGISAQIGATLARRLAFIGTPYWMAPEVAAVALKGGYNELCDIWSLGITAIELAELQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRPSATKMLSHQLVSQPGLNRGLILDLLDKLKNGNS | CCN(CC)CCNC(=O)c1c(c([nH]c1C)/C=C2/c3cc(ccc3NC2=O)F)C | 0.01 | 8 | CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C | 0.957743 |
MHHHHHHGENLYFQGSMQPDMSLNVIKMKSSDFLESAELDSGGFGKVSLAFHRTQGLMIMKTVYKGPNCIEHNEALLEEAKMMNRLRHSRVVKLLGVIIEEGKYSLVMEYMEKGNLMHVLKAEMSTPLSVKGRIILEIIEGMAYLHGKGVIHKDLKPENILVDNDFHIKIADLGLASFKMWSKLNNEEHNELREVDGTAKKNGGTLYYMAPEHLNDVNAKPTEKSDVYSFAVVLWAIFANKEPYENAIAEQQLIMAIKSGNRPDVDDITEYCPREIISLMKLCWEANPEARPTFPGIEEKFRPFYLSQLE | C[C@@H]1CCc2c(c([nH]n2)C(=O)N[C@H]3COc4ccccc4N(C3=O)C)C1 | 0.016 | 7.79588 | C[C@@H]1CCc2n[nH]c(C(=O)N[C@H]3COc4ccccc4N(C)C3=O)c2C1 | 0.826886 |
MHHHHHHGENLYFQGSMQPDMSLNVIKMKSSDFLESAELDSGGFGKVSLAFHRTQGLMIMKTVYKGPNCIEHNEALLEEAKMMNRLRHSRVVKLLGVIIEEGKYSLVMEYMEKGNLMHVLKAEMSTPLSVKGRIILEIIEGMAYLHGKGVIHKDLKPENILVDNDFHIKIADLGLASFKMWSKLNNEEHNELREVDGTAKKNGGTLYYMAPEHLNDVNAKPTEKSDVYSFAVVLWAIFANKEPYENAIAEQQLIMAIKSGNRPDVDDITEYCPREIISLMKLCWEANPEARPTFPGIEEKFRPFYLSQLE | CN1C(=O)[C@H](NC1=O)Cc2c[nH]c3c2cccc3Cl | 0.3169 | 6.499078 | CN1C(=O)N[C@H](Cc2c[nH]c3c(Cl)cccc23)C1=O | -0.004467 |
MHHHHHHGENLYFQGSMQPDMSLNVIKMKSSDFLESAELDSGGFGKVSLAFHRTQGLMIMKTVYKGPNCIEHNEALLEEAKMMNRLRHSRVVKLLGVIIEEGKYSLVMEYMEKGNLMHVLKAEMSTPLSVKGRIILEIIEGMAYLHGKGVIHKDLKPENILVDNDFHIKIADLGLASFKMWSKLNNEEHNELREVDGTAKKNGGTLYYMAPEHLNDVNAKPTEKSDVYSFAVVLWAIFANKEPYENAIAEQQLIMAIKSGNRPDVDDITEYCPREIISLMKLCWEANPEARPTFPGIEEKFRPFYLSQLE | CN1c2cnc(cc2CC[C@@H](C1=O)NC(=O)c3nc4n(n3)[C@@H](CC4)c5ccccc5)OC | 0.021 | 7.677781 | COc1cc2c(cn1)N(C)C(=O)[C@@H](NC(=O)c1nc3n(n1)[C@H](c1ccccc1)CC3)CC2 | 0.751175 |
MHHHHHHGENLYFQGSMQPDMSLNVIKMKSSDFLESAELDSGGFGKVSLAFHRTQGLMIMKTVYKGPNCIEHNEALLEEAKMMNRLRHSRVVKLLGVIIEEGKYSLVMEYMEKGNLMHVLKAEMSTPLSVKGRIILEIIEGMAYLHGKGVIHKDLKPENILVDNDFHIKIADLGLASFKMWSKLNNEEHNELREVDGTAKKNGGTLYYMAPEHLNDVNAKPTEKSDVYSFAVVLWAIFANKEPYENAIAEQQLIMAIKSGNRPDVDDITEYCPREIISLMKLCWEANPEARPTFPGIEEKFRPFYLSQLE | C[C@@H](c1c(cccc1Cl)F)NC(=O)c2ccc(n2C)C#N | 0.3772 | 6.423429 | C[C@H](NC(=O)c1ccc(C#N)n1C)c1c(F)cccc1Cl | -0.052964 |
MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDFSPVNSASRTPGSGWSKEHHH... | c1cnc(cc1N2CCOCC2)Nc3ncc(s3)c4cc(cnc4)C(=O)NCCN | 0.00005 | 10.30103 | NCCNC(=O)c1cncc(-c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)c1 | 2.432884 |
MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDFSPVNSASRTPGSGWSKEHHH... | C[C@H](CN(C)C)Oc1c(ncc(n1)Nc2cc3cccc(c3cn2)Cl)C#N | 0.013 | 7.886056 | C[C@H](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N | 0.884696 |
MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDFSPVNSASRTPGSGWSKEHHH... | Cc1cccc(c1)c2cc(nc3c2c(c[nH]3)C#N)N | 0.053 | 7.275724 | Cc1cccc(-c2cc(N)nc3[nH]cc(C#N)c23)c1 | 0.493425 |
MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDFSPVNSASRTPGSGWSKEHHH... | CCNc1c(cnc(n1)Nc2cc(c(cc2OC)C(=O)N3CCOCC3)F)C(F)(F)F | 0.194 | 6.712198 | CCNc1nc(Nc2cc(F)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F | 0.13216 |
MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDFSPVNSASRTPGSGWSKEHHH... | CCCn1c(nc(n1)C2=C(NON2)N)C3=C(NON3)N | 17.299999 | 4.761954 | CCCn1nc(C2=C(N)NON2)nc1C1=C(N)NON1 | -1.1181 |
MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDFSPVNSASRTPGSGWSKEHHH... | CCCC[C@@H](C(=O)N1CCC[C@@]2(C1)CCCNC2)SC3=Nc4ccccc4C(=O)N3c5cccc(c5)Cl | 1.3 | 5.886056 | CCCC[C@H](Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)C(=O)N1CCC[C@]2(CCCNC2)C1 | -0.397462 |
MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDFSPVNSASRTPGSGWSKEHHH... | c1cc(ccc1c2cn3c(n2)c(cnc3C(=O)N)N[C@H]4CCCNC4)Cl | 0.018 | 7.744728 | NC(=O)c1ncc(N[C@H]2CCCNC2)c2nc(-c3ccc(Cl)cc3)cn12 | 0.794093 |
MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDFSPVNSASRTPGSGWSKEHHH... | CN1CCN(CC1)c2ccc(cc2)c3cc4c5cc(ncc5[nH]c4nc3)C#N | 0.0013 | 8.886057 | CN1CCN(c2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)CC1 | 1.525775 |
MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDFSPVNSASRTPGSGWSKEHHH... | c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NCCO | 13.7 | 4.863279 | OCCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12 | -1.053143 |
MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDFSPVNSASRTPGSGWSKEHHH... | c1cc(ccc1c2cc3c(s2)c(nnc3N[C@H]4CCCNC4)C(=O)N)Cl | 0.001 | 9 | NC(=O)c1nnc(N[C@H]2CCCNC2)c2cc(-c3ccc(Cl)cc3)sc12 | 1.598822 |
MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDFSPVNSASRTPGSGWSKEHHH... | CN1CCN(CC1)C2CCN(CC2)C(=O)c3ccc(c(c3)OC)Nc4ncc5c(n4)N(c6ccccc6C(=O)N5C)C | 0.0277 | 7.55752 | COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C | 0.674078 |
MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDFSPVNSASRTPGSGWSKEHHH... | C[C@@H]1[C@H](CCCN1)Nc2c3cc(sc3c(cn2)C(=O)N)c4ccccc4 | 0.006 | 8.221848 | C[C@H]1NCCC[C@@H]1Nc1ncc(C(N)=O)c2sc(-c3ccccc3)cc12 | 1.099965 |
MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDFSPVNSASRTPGSGWSKEHHH... | c1cc([nH]c1)c2ccc3c(c2)N4C(=NNC4=O)C=C3CO | 0.02 | 7.69897 | O=c1[nH]nc2cc(CO)c3ccc(-c4ccc[nH]4)cc3n12 | 0.764759 |
MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDFSPVNSASRTPGSGWSKEHHH... | CC1CCC(CC1)NCc2ccc-3c(c2)Cc4c3[nH]nc4c5ccc(cc5)C(=O)O | 0.02 | 7.69897 | CC1CCC(NCc2ccc3c(c2)Cc2c(-c4ccc(C(=O)O)cc4)n[nH]c2-3)CC1 | 0.764759 |
MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDFSPVNSASRTPGSGWSKEHHH... | C[C@@H]1CN(C[C@@H](O1)C)c2cc(ncn2)c3c4cc(ccc4[nH]n3)OC5(CC5)C | 0.0241 | 7.617983 | C[C@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@@H](C)O1 | 0.71284 |
MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDFSPVNSASRTPGSGWSKEHHH... | c1ccc(cc1)c2c3c([nH]c2c4ccccc4)ncnc3NC[C@H](CO)O | 1.4 | 5.853872 | OC[C@H](O)CNc1ncnc2[nH]c(-c3ccccc3)c(-c3ccccc3)c12 | -0.418095 |
MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDFSPVNSASRTPGSGWSKEHHH... | CCN1c2ccccc2-c3c(c(n[nH]3)C)C1=O | 0.98 | 6.008774 | CCn1c(=O)c2c(C)n[nH]c2c2ccccc21 | -0.31879 |
MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDFSPVNSASRTPGSGWSKEHHH... | c1cc(ccc1CN2CCCCC2)c3cc4c5cc(ncc5[nH]c4nc3)C#N | 0.001 | 9 | N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)cc3)cc12 | 1.598822 |
MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDFSPVNSASRTPGSGWSKEHHH... | CC(C)(CN(C)C)COc1ccc2c(c1)cc([nH]2)C3=CC(=CNC3=O)NC(=O)c4cnn(c4)Cc5ccccc5 | 0.0044 | 8.356547 | CN(C)CC(C)(C)COc1ccc2[nH]c(-c3cc(NC(=O)c4cnn(Cc5ccccc5)c4)c[nH]c3=O)cc2c1 | 1.186318 |
MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDFSPVNSASRTPGSGWSKEHHH... | c1cc(cc(c1)c2c[nH]c3c2c(ncn3)N4CCO[C@H](C4)CN)CO | 0.43 | 6.366531 | NC[C@H]1CN(c2ncnc3[nH]cc(-c4cccc(CO)c4)c23)CCO1 | -0.089439 |
MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDFSPVNSASRTPGSGWSKEHHH... | COc1ccc2c(c1)C(=O)N(C2)c3nc(cs3)C(=O)Nc4cnccc4N5CCNCC5 | 0.001 | 9 | COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C2 | 1.598822 |
MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDFSPVNSASRTPGSGWSKEHHH... | Cc1cccc(c1)c2cc(nc3c2c(c[nH]3)C#N)Nc4ccn(n4)C | 0.0515 | 7.288193 | Cc1cccc(-c2cc(Nc3ccn(C)n3)nc3[nH]cc(C#N)c23)c1 | 0.501418 |
MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDFSPVNSASRTPGSGWSKEHHH... | CN1CCN(CC1)C2CCN(CC2)C(=O)c3ccc(c(c3)OC)Nc4ncc5c(n4)N(c6ccccc6C(=O)N5C)C | 0.0285 | 7.545155 | COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C | 0.666151 |
MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDFSPVNSASRTPGSGWSKEHHH... | c1ccc2c(c1)c3c4c(c5c6ccccc6n7c5c3n2[C@H]8CC[C@@H]7O8)C(=O)NC4=O | 0.015 | 7.823909 | O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1[C@H]1CC[C@@H]3O1 | 0.844854 |
MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDFSPVNSASRTPGSGWSKEHHH... | c1ccc(cc1)c2cc(c(s2)NC(=O)N)C(=O)N[C@H]3CCCNC3 | 0.007 | 8.154902 | NC(=O)Nc1sc(-c2ccccc2)cc1C(=O)N[C@H]1CCCNC1 | 1.057047 |
MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDFSPVNSASRTPGSGWSKEHHH... | Cn1cc(cn1)c2cnn3c2nc(c(c3N)Br)[C@@H]4CCC[C@@H](C4)N | 0.005 | 8.30103 | Cn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CCC[C@H](N)C4)nc23)cn1 | 1.150727 |
MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDFSPVNSASRTPGSGWSKEHHH... | c1ccc2c(c1)C=C(C(=O)N2)c3cc4cc(ccc4[nH]3)CN5CCC(CC5)CN | 0.144 | 6.841638 | NCC1CCN(Cc2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)CC1 | 0.215141 |
MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDFSPVNSASRTPGSGWSKEHHH... | CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)c3c[nH]c4c3cccn4 | 0.66 | 6.180456 | CN1[C@H]2CC[C@@H]1CC(OC(=O)c1c[nH]c3ncccc13)C2 | -0.208728 |
MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDFSPVNSASRTPGSGWSKEHHH... | c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NCC(=O)O | 22.9 | 4.640164 | O=C(O)CNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12 | -1.196177 |
MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDFSPVNSASRTPGSGWSKEHHH... | c1cc(cc(c1)O)C2=CNC(=O)c3c2cc(c4c3cc(cc4)c5c[nH]nc5)CCCN | 0.001 | 9 | NCCCc1cc2c(-c3cccc(O)c3)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12 | 1.598822 |
MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDFSPVNSASRTPGSGWSKEHHH... | C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC | 0.0078 | 8.107905 | CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 1.026919 |
MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDFSPVNSASRTPGSGWSKEHHH... | Cc1cc(sn1)Nc2cc(nc3n2ncc3c4cnn(c4)C)[C@@H]5CCCNC5 | 0.009 | 8.045757 | Cc1cc(Nc2cc([C@@H]3CCCNC3)nc3c(-c4cnn(C)c4)cnn23)sn1 | 0.987077 |
MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDFSPVNSASRTPGSGWSKEHHH... | CCOC(=O)c1cnc2c(c1[N@]3CCO[C@@H](C3)CN)c(n[nH]2)c4cccc(c4)C#N | 1.5 | 5.823909 | CCOC(=O)c1cnc2[nH]nc(-c3cccc(C#N)c3)c2c1N1CCO[C@H](CN)C1 | -0.437303 |
MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDFSPVNSASRTPGSGWSKEHHH... | c1ccc2c(c1)cnn2c3nc(cs3)C(=O)Nc4ccccc4N5CCNCC5 | 0.003 | 8.522879 | O=C(Nc1ccccc1N1CCNCC1)c1csc(-n2ncc3ccccc32)n1 | 1.292949 |
MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDFSPVNSASRTPGSGWSKEHHH... | c1ccc(c(c1)c2cc3c4cc(ncc4[nH]c3nc2)C#N)O | 0.0417 | 7.379864 | N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccccc3O)cc12 | 0.560187 |
MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDFSPVNSASRTPGSGWSKEHHH... | c1ccc(cc1)c2cnc3n2cc(nc3)c4c[nH]nc4 | 30 | 4.522879 | c1ccc(-c2cnc3cnc(-c4cn[nH]c4)cn23)cc1 | -1.271366 |
MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDFSPVNSASRTPGSGWSKEHHH... | c1cncc2c1c3c([nH]2)ncnc3[N@]4CCO[C@@H](C4)CN | 0.88 | 6.055517 | NC[C@@H]1CN(c2ncnc3[nH]c4cnccc4c23)CCO1 | -0.288824 |
MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDFSPVNSASRTPGSGWSKEHHH... | c1ccc(cc1)c2cc3c(ccc(c3[nH]2)C(=O)N)N[C@H]4CCCNC4 | 0.031 | 7.508638 | NC(=O)c1ccc(N[C@H]2CCCNC2)c2cc(-c3ccccc3)[nH]c12 | 0.642741 |
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.