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
|
|---|---|---|---|---|---|
TQVKHMMQVIEPQFQRDFISLLPKELALYVLSFLEPKDLLQAAQTCRYWRILAEDNLLWREKCKEEGIDEPLHIKRRKVIKPGFIHSPWKSAYIRQHRIDTNWRRGELKSPKVLKGHDDHVITCLQFCGNRIVSGSDDNTLKVWSAVTGKCLRTLVGHTGGVWSSQMRDNIIISGSTDRTLKVWNAETGECIHTLYGHTSTVRCMHLHEKRVVSGSRDATLRVWDIETGQCLHVLMGHVAAVRCVQYDGRRVVSGAYDFMVKVWDPETETCLHTLQGHTNRVYSLQFDGIHVVSGSLDTSIRVWDVETGNCIHTLTGHQSLTSGMELKDNILVSGNADSTVKIWDIKTGQCLQTLQGPNKHQSAVTCLQFNKNFVITSSDDGTVKLWDLKTGEFIRNLVTLESGGSGGVVWRIRASNTKLVCAVGSRNGTEETKLLVLDFDVDM | OC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)COP(=O)(O)O)CCC(=O)N)[C@@H](OP(=O)(O)O)C)CC(C)C)CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)N | 0.07 | 7.154902 | CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](COP(=O)(O)O)C(=O)NCC(=O)O)[C@H](C)OP(=O)(O)O | 0.415968 |
FEGDLKWHHHNITYWIQNYSEDLPRAVIDDAFARAFALWSAVTPLTFTRVYSRDADIVIQFGVAEHGDGYPFDGKDGLLAHAFPPGPGIQGDAHFDDDELWSLGKGQGYSLFLVAAHQFGHALGLDHSSVPEALMYPMYRFTEGPPLHKDDVNGIRHLY | O=C1NC(=O)C(C(=O)N1)(N1CCN(CC1)c1ncccn1)c1ccc(cc1)Oc1ccccc1 | 0.002 | 8.69897 | O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(c3ncccn3)CC2)C(=O)N1 | 1.405838 |
FEGDLKWHHHNITYWIQNYSEDLPRAVIDDAFARAFALWSAVTPLTFTRVYSRDADIVIQFGVAEHGDGYPFDGKDGLLAHAFPPGPGIQGDAHFDDDELWSLGKGQGYSLFLVAAHQFGHALGLDHSSVPEALMYPMYRFTEGPPLHKDDVNGIRHLY | OC(=O)[C@H](NS(=O)(=O)c1ccc(cc1)c1ccc(cc1)I)C[C@@H]1C=Nc2c1cccc2 | 0.201 | 6.696804 | O=C(O)[C@@H](C[C@@H]1C=Nc2ccccc21)NS(=O)(=O)c1ccc(-c2ccc(I)cc2)cc1 | 0.122291 |
FEGDLKWHHHNITYWIQNYSEDLPRAVIDDAFARAFALWSAVTPLTFTRVYSRDADIVIQFGVAEHGDGYPFDGKDGLLAHAFPPGPGIQGDAHFDDDELWSLGKGQGYSLFLVAAHQFGHALGLDHSSVPEALMYPMYRFTEGPPLHKDDVNGIRHLY | ONC(=O)[C@@](C(F)(F)F)(CS(=O)(=O)c1ccc(cc1)Oc1ccccc1)N | 0.001 | 9 | N[C@](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(C(=O)NO)C(F)(F)F | 1.598822 |
YNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFMLPDDDVQGIQSLYGPGD | O=C(c1cn2c(s1)cc(=O)n(c2=O)Cc1ccccc1)OCc1ccccc1 | 0.041333 | 7.383699 | O=C(OCc1ccccc1)c1cn2c(=O)n(Cc3ccccc3)c(=O)cc2s1 | 0.562646 |
AKEIPEVLVDPRSRRRYVRGRFLGKGGFAKCFEISDADTKEVFAGKIVPKSLLLKPHQREKMSMEISIHRSLAHQHVVGFHGFFEDNDFVFVVLELCRRRSLLELHKRRKALTEPEARYYLRQIVLGCQYLHRNRVIHRDLKLGNLFLNEDLEVKIGDFGLATKVEYDGERKKVLCGTPNYIAPEVLSKKGHSFEVDVWSIGCIMYTLLVGKPPFETSCLKETYLRIKKNEYSIPKHINPVAASLIQKMLQTDPTARPTINELLNDEFFTSGYIPARLPITCLTIPPRFSIAPS | CN1CCN(CC1)c1ccc(cc1)C(=O)Nc1n[nH]c2c1cn(c2)C(=O)Cc1cccs1 | 0.39 | 6.408936 | CN1CCN(c2ccc(C(=O)Nc3n[nH]c4cn(C(=O)Cc5cccs5)cc34)cc2)CC1 | -0.062255 |
MGPLWLDVAGYELSAEDREILQHPTVGGVILFGRNYHDNQQLLALNKAIRQAAKRPILIGVDQEGGRVQRFREGFSRIPPAQYYARAENGVELAEQGGWLMAAELIAHDVDLSFAPVLDMGFACKAIGNRAFGEDVQTVLKHSSAFLRGMKAVGMATTGKHFPGHGAVIADSHLETPYDERETIAQDMAIFRAQIEAGVLDAMMPAHVVYPHYDAQPASGSSYWLKQVLREELGFKGIVFSDDLSMEGAAVMGGPVERSHQALVAGCDMILICNKREAAVEVLDNLPIMEVPQAEALLKKQQFSYSELKRLERWQQASANMQRLIEQFSEHHH | O=C[C@H]1O/C(=N\OC(=O)Nc2ccccc2)/[C@@H]([C@H]([C@@H]1O)O)NC(=O)C | 0.042 | 7.376751 | CC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](C=O)[C@@H](O)[C@@H]1O | 0.558191 |
SKARVYADVNVLRPKEYWDYEALTVQWGEQDDYEVVRKVGRGKYSEVFEGINVNNNEKCIIKILKPVKKKKIKREIKILQNLCGGPNIVKLLDIVRDQHSKTPSLIFEYVNNTDFKVLYPTLTDYDIRYYIYELLKALDYCHSQGIMHRDVKPHNVMIDHELRKLRLIDWGLAEFYHPGKEYNVRVASRYFKGPELLVDLQDYDYSLDMWSLGCMFAGMIFRKEPFFYGHDNHDQLVKIAKVLGTDGLNVYLNKYRIELDPQLEALVGRHSRKPWLKFMNADNQHLVSPEAIDFLDKLLRYDHQERLTALEAMTHPYFQQVRAAENS | BrC1=C(Br)C2=NC=NC2=C([C@H]1Br)Br | 0.3 | 6.522879 | BrC1=C(Br)[C@H](Br)C(Br)=C2N=CN=C12 | 0.010792 |
PVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMGTKGKKQLPDAEFLSRRFLLRRKFIPDPQGTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPD | CC[C@@H](NC(=O)Cc1c(C)n(c2c1cc(OC)cc2)C(=O)c1ccc(cc1)Cl)CO | 59 | 4.229148 | CC[C@H](CO)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 | -1.459671 |
PSYLKDDDGRSLILRGFNTASSAKSAPDGMPQFTEADLAREYADMGTNFVRFLISWRSVEPAPGVYDQQYLDRVEDRVGWYAERGYKVMLDMHQDVYSGAITPAIGNGAPAWATYMDGLPVEPQPRWELYYIQPGVMRAFDNFWNTTGKHPELVEHYAKAWRAVADRFADNDAVVAYDLMNEPFGGSLQGPAFEAGPLAAMYQRTTDAIRQVDQDTWVCVAPQAIGVNQGLPSGLTKIDDPRAGQQRIAYCPHLYPLPLHEGLARTLTDVTIDAWRANTAHTARVLGDVPIILGEFGLDTTLPGARDYIERVYGTAREMGAGVSYWSSDPGPWGPYLPDGTQTLLVDTLNKPYPRAVAGTPTEWSSTSDRLQLTIEPDAAITAPTEIYLPEAGFPGDVHVEGADVVGWDRQSRLLTVRTPADSGNVTVTVTPAA | OC[C@H]1O[C@@H](O[C@H]2[C@H](O)CNC[C@@H]2CO)[C@@H]([C@H]([C@@H]1O)O)O | 5 | 5.30103 | OC[C@H]1O[C@@H](O[C@H]2[C@H](O)CNC[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O | -0.77251 |
PSYLKDDDGRSLILRGFNTASSAKSAPDGMPQFTEADLAREYADMGTNFVRFLISWRSVEPAPGVYDQQYLDRVEDRVGWYAERGYKVMLDMHQDVYSGAITAIGNGAPAWATYMDGLPVEPQPRWELYYIQPGVMRAFDNFWNTTGKHPELVEHYAKAWRAVADRFADNDAVVAYDLMNEPFGGSLQGPAFEAGPLAAMYQRTTDAIRQVDQDTWVCVAPQAIGVNQGLPSGLTKIDDPRAGQQRIAYCPHLYPLPLDHEGLARTLTDVTIDAWRANTAHTARVLGDVPIILGEFGLDTTLPGARDYIERVYGTAREMGAGVSYWSSDPGPWGPYLPDGTQTLLVDTLNKPYPRAVAGTPTEWSSTSDRLQLTIEPDAAITAPTEIYLPEAGFPGDVHVEGADVVGWDRQSRLLTVRTPADSGNVTVTVTPAA | OC[C@H]1N[C@@H]([C@H]([C@@H]1O)O)CNC(=O)c1ccc(cc1)N(C)C | 10 | 5 | CN(C)c1ccc(C(=O)NC[C@H]2N[C@H](CO)[C@@H](O)[C@@H]2O)cc1 | -0.965494 |
PVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMGTKGKKQLPDAEFLSRRFLLRRKFIPDPQGTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPD | CC[C@H](NC(=O)Cc1c(C)n(c2c1cc(OC)cc2)C(=O)c1ccc(cc1)Cl)CO | 0.35 | 6.455932 | CC[C@@H](CO)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 | -0.032127 |
RELPGAWNFRDVADTATALRPGRLFRSSELSRLDDAGRATLRRLGITDVADLRSSREVARRGPGRVPDGIDVHLLPFPDLADDADDSAPHETAFKRLLTNGESSQSINDAATRYMTDEYRQFPTRNGAQRALHRVVTLLAAGRPVLTHCFAGKDRTGFVVALVLEAVGLDRDVIVADYLRSNDSVPQLRARISEMIQQRFDTELAPEVVTFTKARLSDGVLGVRAEYLAAARQTIDETYGSLGGYLRDAGISQATVNRMRGVLLG | Clc1cccc(c1)CN(C(=O)C(=O)O)Cc1ccc(s1)S(=O)(=O)NCCC(c1ccccc1)c1ccccc1 | 0.403333 | 6.394336 | O=C(O)C(=O)N(Cc1cccc(Cl)c1)Cc1ccc(S(=O)(=O)NCCC(c2ccccc2)c2ccccc2)s1 | -0.071615 |
MKLKHLDKLLAHCHRRRYTAKSTIIYAGDRCETLFFIIKGSVTILIEDDDGREMIIGYLNSGDFFGELGLFEQERSAWVRAKVECEVAEISYAKFRELSQQDSEILYTLGSQMADRLRKTTRKVGDLAFLDVTGRVARTLLDLCQQPDAMTHPDGMQIKITRQEIGRIVGCSREMVGRVLKSLEEQGLVHVKGKTMVVFGT | O[C@@H]1[C@@H]2O[P@@](=O)(O)OC[C@H]2O[C@H]1n1cnc2c1ncnc2N | 3.25 | 5.488117 | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@H]1O | -0.652573 |
PIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAKALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDGLKNQKFFDELRMNYIKELDRIIACKRKNPTSCSRRFYQLTKLLDSVQPIARELHQFAFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHTQ | CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=C2[C@]1(C)[C@H]1C[C@H]1C(=O)C2)Cl)C(=O)C | 18 | 4.744728 | CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CC(Cl)=C4CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C | -1.129144 |
YNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFMLPDDDVQGIQSLYGPGD | OC(=O)c1ccc(cc1)Cn1c(=O)c2cc(C#CCc3ccccc3)ccc2n(c1=O)C | 0.00067 | 9.173925 | Cn1c(=O)n(Cc2ccc(C(=O)O)cc2)c(=O)c2cc(C#CCc3ccccc3)ccc21 | 1.710321 |
DDDDKKTNWLKRIYRVRPCVKCKVAPRDWKVKNKHLRIYNMCKTCFNNSIDIGDDTYHGHVDWLMYADS | O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 0.45 | 6.346787 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -0.102097 |
GSFRVKPCVVCKVAPRDWRVKNRHLRIYNMCKTCFNNSIKSGDDTYHGHVDWLMYTDAKEFSST | O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1NC=N[C@@H]2N | 0.494 | 6.306273 | N[C@H]1N=CNc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -0.12807 |
MPMQMFMQVYDEIQMFLLEELELKFDMDPNRVRYLRKMMDTTCLGGKYNRGLTVIDVAESLLSDGARRKRVLHDACVCGWMIEFLQAHYLVEDDIMDNSVTRRGKPCWYRHPDVTVQCAINDGLLLKSWTHMMAMHFFADRPFLQDLLCRFNRVDYTTAVGQLYDVTSMFDSNKLDPDVSQPTTTDFAEFTLSNYKRIVKYKTAYYTYLLPLVMGLIVSEALPTVDMGVTEELAMLMGEYFQVQDDVMDCFTPPERLGKVGTDIQDAKCSWLAVTFLAKASSAQVAEFKANYGSGDSEKVATVRRLYEEADLQGDYVAYEAAVAEQVKELIEKLRLCSPGFAASVETLWGKTYKRQK | CN(CCC(P(=O)(O)O)(P(=O)(O)O)O)CCCCc1ccccc1 | 0.021 | 7.677781 | CN(CCCCc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O | 0.751175 |
KTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYEC | N[C@H](C(=O)O)Cc1c(o[nH]c1=O)C1=NNN(N1)Cc1ccccc1 | 0.75 | 6.124939 | N[C@@H](Cc1c(C2=NNN(Cc3ccccc3)N2)o[nH]c1=O)C(=O)O | -0.244319 |
AERLPYDASKWEFPRDRLKLGKPLGRGAFGQVIEADAFGIDTCRTVAVKMLTHSEHRALMSELKILIHIGHHLNVVNLLGACTKPGGPLMVIVEFCKFGNLSTYLRSKRNEFVPYKVAPEDLYKDFLTLEHLICYSFQVAKGMEFLASRKCIHRDLAARNILLSEKNVVKICDFGLALPLKWMAPETIFDRVYTIQSDVWSFGVLLWEIFSLGASPYPGVKIDEEFCRRLKEGTRMRAPDYTTPEMYQTMLDCWHGEPSQRPTFSELVEHLGNLLQANAQQDRHHHHHH | O=C(c1cccnc1NCc1ccncc1)Nc1ccc(cc1)Oc1ccccc1 | 0.028667 | 7.542623 | O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccnc1NCc1ccncc1 | 0.664528 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]([C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C)O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C | 0.0027 | 8.568636 | CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C | 1.322284 |
PQITLWKRPLVTIKVGGQLKEALLDTGADDTVLEDIALPGKWKPKMIGGIGGFIKVKQYENVSLEICGHKAIGTVLVGPTPVNIIGRNMLTQIGCTLNF | O[C@@H]([C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C)O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C | 0.0165 | 7.782516 | CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C | 0.818318 |
QFHVKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALKMLQDCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDGGELFSRIQDRGDQAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLLYTSKRPNAILKLTDFGFAKETTSKYDKSCDMWSLGVIMYILLCGYPPFYSGQYEFPNPEWSEVSEEVKMLIRNLLKTEPTQRMTITEFMNHPWIMQSTKVPQTPLHTSRVLKEDKERWEDVKEEMTSALATMR | O=C1NCCC2=NC(=C[C@@H]12)c1ccnc(c1)c1ccccc1F | 0.126 | 6.89963 | O=C1NCCC2=NC(c3ccnc(-c4ccccc4F)c3)=C[C@@H]12 | 0.252318 |
ETLGEKWKSRLNALGKSEFQIYKKSGIQEVDRTLAKEGIKRGETDHHAVSRGSAKLRWFVERNLVTPEGKVVDLGCGRGGWSYYCGGLKNVREVKGLTKGGPGHEEPIPMSTYGWNLVRLQSGVDVFFIPPERCDTLLCDIGESSPNPTVEAGRTLRVLNLVENWLSNNTQFCVKVLNPYMSSVIEKMEALQRKHGGALVRNPLSRNSTHEMYWVSNASGNIVSSVNMISRMLINRFTMRHKKATYEPDVDLGSGTRN | Nc1[nH]c(=O)c2c(n1)N(CN2C)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO[P@](=O)(O[P@@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O)O | 1,700 | 2.769551 | CN1CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 | -2.395388 |
YTYDTLQEIATYLLERTELRPKVGIICGSGLGTLAEQLTDVDSFDYETIPHFPVSTVAGHVGRLVFGYLAGVPVMCMQGRFHHYEGYPLAKCAMPVRVMHLIGCTHLIATNAAGGANPKYRVGDIMLIKDHINLMGFAGNNPLQGPNDERFGPRFFGMANTYDPKLNQQAKVIARQIGIENELREGVYTCLGGPNFETVAEVKMLSMLGVDAIGMSTVHEIITARHCGMTCFAFSLITNMCTMSYEEEEEHCHDSIVGVGKNREKTLGEFVSRIVKHIHYEA | OC[C@H]1CN(C[C@@H]1O)CC1=CN=C2[C@@H]1N=CNC2=O | 0.000365 | 9.437707 | O=C1NC=N[C@@H]2C(CN3C[C@H](O)[C@@H](CO)C3)=CN=C12 | 1.879426 |
YTYDTLQEIATYLLERTELRPKVGIICGSGLGTLAEQLTDVDSFDYETIPHFPVSTVAGHVGRLVFGYLAGVPVMCMQGRFHHYEGYPLAKCAMPVRVMHLIGCTHLIATNAAGGANPKYRVGDIMLIKDHINLMGFAGNNPLQGPNDERFGPRFFGMANTYDPKLNQQAKVIARQIGIENELREGVYTCLGGPNFETVAEVKMLSMLGVDAIGMSTVHEIITARHCGMTCFAFSLITNMCTMSYEEEEEHCHDSIVGVGKNREKTLGEFVSRIVKHIHYEA | OC[C@H]1CN(C[C@@H]1O)CC1=c2nc[nH]c(=O)c2=NC1 | 0.000365 | 9.437707 | O=c1[nH]cnc2c1=NCC=2CN1C[C@H](O)[C@@H](CO)C1 | 1.879426 |
NATFGMGDRVRKKSGAAWQGQIVGWYCTNLTPEGYAVESEAHPGSVHIYPVAALERIN | O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)N1C=CC=C(C1)C(=O)N | 0.027 | 7.568636 | NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)C1 | 0.681205 |
NPESADLRALAKHLYDSYIKSFPLTKAKARAILTKSPFVIYDMNSIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY | COc1ccc2c(c1)onc2c1c(C)n(c2c1ccc(c2)OC(F)(F)F)Cc1cc(ccc1Cl)O[C@@H](C(=O)O)C | 0.001 | 9 | COc1ccc2c(-c3c(C)n(Cc4cc(O[C@H](C)C(=O)O)ccc4Cl)c4cc(OC(F)(F)F)ccc34)noc2c1 | 1.598822 |
APITAYAQQTRGLLGCIITSLTGRDKNQVEGEVQIVSTATQTFLATCINGVCWTVYHGAGTRTIASPKGPVIQMYTNVDQDLVGWPAPQGSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSSGGPLLCPAGHAVGLFRAAVCTRGVAKAVDFIPVENLETTMRS | CCCNC(=O)[C@@H]([C@@H](NC(=O)[C@@H]1C[C@H]2[C@@H](N1C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C1CCCCC1)NC(=O)C1=NCC(=C1)N(=O)=O)CCCC2)CCC)O | 0.05 | 7.30103 | CCCNC(=O)[C@H](O)[C@H](CCC)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NCC([N+](=O)[O-])=C1)C1CCCCC1)C(C)(C)C | 0.509648 |
PSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILDLVEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSCRKDMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLP | OC(=O)CNC(=O)C(=O)O | 250 | 3.60206 | O=C(O)CNC(=O)C(=O)O | -1.861684 |
MKQEVTQIPAALSVPEGENLVLNCSFTDSAIYNLQWFRQDPGKGLTSLLLITPWQREQTSGRLNASLDKSSGSSTLYIAASQPGDSATYLCAVRPLLDGTYIPTFGRGTSLIVHPYIQNPDPAVYQLRDSKSSDKSVCLFTDFDSQTNVSQSKDSDVYITDKCVLDMRSMDFKSNSAVAWSNKSDFACANAFNN | 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)O)CS)CCC(=O)N)[C@H](O)C)[C@H](CC)C)CC1=c2ccccc2=NC1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)N)CC(C)C)CC(C)C | 0.000048 | 10.318759 | CC[C@H](C)[C@H](NC(=O)[C@H](CC1=c2ccccc2=NC1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O | 2.44425 |
NKIVSHLLVAEPEKIYAMPDPTVPDSDIKALTTLCDLADRELVVIIGWAKHIPGFSTLSLADQMSLLQSAWMEILILGVVYRSLSFEDELVYADDYIMDEDQSKLAGLLDLNNAILQLVKKYKSMKLEKEEFVTLKAIALANSDSMHIEDVEAVQKLQDVLHEALQDYEAGQHMEDPRRAGKMLMTLPLLRQTSTKAVQHFYNIKLE | CC/C(=C(\c1ccc(cc1)O)/c1ccc(cc1)OCCN(C)C)/c1ccccc1 | 0.179667 | 6.745533 | CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 | 0.15353 |
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI | CCCN(C(=O)c1cc(cc(c1)C(=O)N)C(=O)N[C@H]([C@@H](CNCc1cccc(c1)OC)O)Cc1cc(F)cc(c1)F)CCC | 0.011 | 7.958607 | CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c1 | 0.931207 |
YPIINFTTAGATVQSYTNFIRAVRGRLTTGADVRHEIPVLPNRVGLPINQRFILVELSNHAELSVTLALDVTNAYVVGYRAGNSAYFFHPDNQEDAEAITHLFTDVQNRYTFAFGGNYDRLEQLAGNLRENIELGNGPLEEAISALYYYSTGGTQLPTLARSFIICIQMISEAARFQYIEGEMRTRIRYNRRSAPDPSVITLENSWGRLSTAIQESNQGAFASPIQLQRRNGSKFSVYDVSILIPIIALMVYRCAPPP | NC1=NC=NC2=NC=N[C@@H]12 | 700 | 3.154902 | NC1=NC=NC2=NC=N[C@@H]12 | -2.148347 |
RTLIVTTILEEPYVMYRKSDKPLYGNDRFEGYCLDLLKELSNILGFLYDVKLVPDGKYGAQNDKGEWNGMVKELIDHRADLAVAPLTITYVREKVIDFSKPFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVRDGSTMTFFKKSKISTYEKMWAFMSSRQQSALVKNSDEGIQRVLTTDYALLMESTSIEYVTQRNCNLTQIGGLIDSKGYGVGTPIGSPYRDKITIAILQLQEEGKLHMMKEKWW | OC(=O)C[C@H]1[C@H](CN[C@@H]1C(=O)O)/C(=C\C=C\[C@H](C(=O)O)C)/C | 0.00556 | 8.254925 | C/C(=C/C=C/[C@@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O | 1.12117 |
DVLMTQTPLSLPVSLGDQASISCRSSQTIVHSNGNTYLEWYLQKPGQSPKLLIYKVTNRFSGVPDRFSGSGSGTDFTLKISRVEAEDLGVYYCFQGTHAPYTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNR | C1CCC(CC1)(N1CCCCC1)c1ccccc1 | 0.002 | 8.69897 | c1ccc(C2(N3CCCCC3)CCCCC2)cc1 | 1.405838 |
NNFNYGAYHSLEAIYHEMDNIAADFPDLARRVKIGHSFENRPMYVLKFSTGKGVRRPAVWLNAGIHSREWISQATAIWTARKIVSDYQRDPAITSILEKMDIFLLPVANPDGYVYTQTQNRLWRKTRSRNPGSSCIGADPNRNWNASFAGKGASDNPCSEVYHGPHANSEVEVKSVVDFIQKHGNFKGFIDLHSYSQLLMYPYGYSVKKAPDAEELDKVARLAAKALASVSGTEYQVGPTCTTVYPASGSSIDWAYDNGIKFAFTFELRDTGTYGFLLPANQIIPTAEETWLGLKTIMEHVRDNL | NC(=O)C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C)CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)N | 910 | 3.040959 | CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O | -2.221394 |
ASRILLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHIYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF | O=C1NC(=O)[C@]2(N1)C[C@H](Oc1c2cc(F)cc1)C(=O)N | 0.0083 | 8.080922 | NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1 | 1.00962 |
ASRILLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCAALSCTSHKDYPFHEEF | OC(=O)Cc1nn(Cc2nc3c(s2)ccc(c3)C(F)(F)F)c(=O)c2c1cccc2 | 0.0361 | 7.442493 | O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12 | 0.600337 |
ASRILLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCAALSCTSHKDYPFHEEF | OC(=O)COc1cc(Cl)ccc1C(=O)NCc1cccc(c1)N(=O)=O | 0.0461 | 7.336299 | O=C(O)COc1cc(Cl)ccc1C(=O)NCc1cccc([N+](=O)[O-])c1 | 0.532258 |
ASRILLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALMSCTSHKDYPFHEEF | Fc1cc2[C@@]3(NC(=O)NC3=O)C=COc2cc1 | 0.27 | 6.568636 | O=C1NC(=O)[C@@]2(C=COc3ccc(F)cc32)N1 | 0.040126 |
ASRILLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALMSCTSHKDYPFHEEF | COc1ccc2c(c1C(F)(F)F)cccc2C(=S)N(CC(=O)O)C | 0.588 | 6.230623 | COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F | -0.176568 |
ASRILLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSDTSHKDYPFHEEF | Clc1ccc2c(c1)nc(s2)Cn1c(=O)ccn(c1=O)CC(=O)O | 1.00285 | 5.998764 | O=C(O)Cn1ccc(=O)n(Cc2nc3cc(Cl)ccc3s2)c1=O | -0.325207 |
ASRILLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLRDTSHKDYPFH | OC(=O)Cc1nn(Cc2nc3c(s2)ccc(c3)C(F)(F)F)c(=O)c2c1cccc2 | 1.1995 | 5.921 | O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12 | -0.37506 |
PRKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKENKVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIRKIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDFGTAKVLSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLPPFRAGNEYLIFQKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEMEGYGPLKAHPFFESVTWENLHQQTPPKLT | Oc1ccc2c(c1)/C(=C(/C1=NC=CC1)\C)/C(=O)N2 | 0.08 | 7.09691 | C/C(C1=NC=CC1)=C1/C(=O)Nc2ccc(O)cc21 | 0.378791 |
PRKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKENKVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIRKIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDFGTAKVLSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLPPFRAGNEYLIFQKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEMEGYGPLKAHPFFESVTWENLHQQTPPKLT | C/C(=C\1/C(=O)Nc2c1cc(NC(=O)N)cc2)/C1=NCC=C1 | 0.0055 | 8.259637 | C/C(C1=NCC=C1)=C1/C(=O)Nc2ccc(NC(N)=O)cc21 | 1.124191 |
PRKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKENKVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIRKIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDFGTAKVLSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLPPFRAGNEYLIFQKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEMEGYGPLKAHPFFESVTWENLHQQTPPKLT | NC(=O)Nc1ccc2c(c1)/C(=C/C1=NCC(=C1)c1cccc(c1)C(=O)NCCN1CCCCC1)/C(=O)N2 | 0.004 | 8.39794 | NC(=O)Nc1ccc2c(c1)/C(=C/C1=NCC(c3cccc(C(=O)NCCN4CCCCC4)c3)=C1)C(=O)N2 | 1.212854 |
AMGKCPTKVVLLRNMVGAGEVDEDLEVETKEECEKYGKVGKCVIFEIPGAPDDEAVRIFLEFERVESAIKAVVDLNGRYFGGRVVKACFYNLDKFRVLDLAEQV | NCCCC[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)N1CCC[C@H]1C(=O)O)[C@H](O)C)CCC(=O)O)CC(=O)O)CC1=CN=C2C1=CC=CC2)CCCN=C(N)N)CO)C)CCCN=C(N)N)N | 1.1 | 5.958607 | C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CN=C2CC=CC=C12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O | -0.350951 |
AETVSFNFNSFSEGNPAINFQGDVTVLSNGNIQLTNLNKVNSVGRVLYAMPVRIWSSATGNVASFLTSFSFEMKDIKDYDPADGIIFFIAPEDTQIPAGSIGGGTLGVSDTKGAGHFVGVEFDTYSNSEYNDPPTDHVGIDVNSVDSVKTVPWNSVSGAVVKVTVIYDSSTKTLSVAVTNDNGDITTIAQVVDLKAKLPERVKFGFSASGSLGGRQIHLIRSWSFTSTLITT | OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O | 1,370 | 2.863279 | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | -2.3353 |
EFKKVAKETAITLQSYLTYQAVRLISQQLSETNPGQAIWLGEFSKRHPIQESDLYLEAMMLENKELVLRILTVRENLAEGVLEFLPEMVLSQIKQSNGNHRRSLLERLTQ | 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)O)C)Cc1ccccc1)CCC(=O)O)Cc1ccccc1)C)NC(=O)[C@@H](N)C)C | 230 | 3.638272 | CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O | -1.838469 |
ATSWTMTAEQPDANYLTQNARQFADEVKAATAGALEIKVQSNSTLLKRPEVKRGVQQGVVQIGEVLVSALGNEDPLFEIDSVPFLASSFNESEKLWKATRPLLAQRLDKQGIVLVYGSPWPPQGIYTKKPVAALADLKGTRFRAYSASTSHMAALMGAVPTTVQTPEVPQAFSTGVIDAMLTSPATGVDSQAWDYVKYYYDAQAFIPQSFVIANKRAFQRLPAEVRQAVLDAGAKAEIRGWQTARAKTRELTDTLARNGMSVEPLPPQLAKELQAIGATMVSDWSKKAGADGQQLLDAYRK | O=C1C=C[C@H](N1)C(=O)O | 0.3 | 6.522879 | O=C1C=C[C@@H](C(=O)O)N1 | 0.010792 |
DDDDKLHSQANLMRLKSDLFNRSYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRER | COC(=O)[C@H]1[C@H](C[C@H]2N([C@@H]1CC2)C)OC(=O)c1ccccc1 | 1.8 | 5.744728 | COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C | -0.488065 |
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGAWAGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | Fc1ccc(cc1)[C@H](NC(=O)c1cc(COC(=O)[C@@](Cc2ccccc2)(N)C)cc(c1)N(S(=O)(=O)C)C)C | 0.027 | 7.568636 | C[C@@H](NC(=O)c1cc(COC(=O)[C@](C)(N)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | 0.681205 |
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGAWAGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACFRTAAVEGPFVTLDMEDCGYN | C[C@H]1CCc2cc(COC(=O)[C@](Cc3cc(CC1)ccc3)(C)N)cc(n2)N(S(=O)(=O)C)C | 1.8 | 5.744728 | C[C@@H]1CCc2cccc(c2)C[C@@](C)(N)C(=O)OCc2cc(nc(N(C)S(C)(=O)=O)c2)CC1 | -0.488065 |
DDDDKLHSQANLMRLKSDLFNRSYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRERRA | COc1ccc2c3c1O[C@@H]1[C@@]3(CCN(C2)C)C=C[C@@H](C1)O | 1.3 | 5.886056 | COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2 | -0.397462 |
DDDDKLHSQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRERR | COC1=CC=C2[C@]34[C@@]1(O[C@@H]1[C@@]4(CCN(C2)C)C=C[C@@H](C1)O)C3 | 1.3 | 5.886056 | COC1=CC=C2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3O[C@]13C[C@]234 | -0.397462 |
RTIGIIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKEQECDVKDYGDLPFADIPNDSPFQIVKNPRSVGKASEQLAGKVAEVKKNGRISLVLGGDHSLAIGSISGHARVHPDLGVIWVDAHTDINTPLTTTSGNLHGQPVSFLLKELKGKIPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYILKTLGIKYFSMTEVDRLGIGKVMEETLSYLLGRKKRPIHLSFDVDGLDPSFTPATGTPVVGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTAVAITLACFGLAREGNHKPIDYL | NNC(=S)N | 100 | 4 | NNC(N)=S | -1.606573 |
PIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAKALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDGLKNQKFFDELRMNYIKELDRIIACKRKNPTSCSRRFYQLTKLLDSVQPIARELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHT | OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F | 58.5 | 4.232844 | O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1 | -1.457301 |
GHSYEKYNNWETIEAWTKQVTSENPDLISRTAIGTTFLGNNIYLLKVGKPGPNKPAIFMDCGFHAREWISHAFCQWFVREAVLTYGYESHMTEFLNKLDFYVLPVLNIDGYIYTWTKNRMWRKTRSTNAGTTCIGTDPNRNFDAGWCTTGASTDPCDETYCGSAAESEKETKALADFIRNNLSSIKAYLTIHSYSQMILYPYSYDYKLPENNAELNNLAKAAVKELATLYGTKYTYGPGATTIYPAAGGSDDWAYDQGIKYSFTFELRDKGRYGFILPESQIQATCEETMLAIKYVTNYVLGHL | NCc1cccc(c1)[C@@H](C(=O)O)C[P@](=O)([C@H](C(C)C)NS(=O)(=O)CCCc1ccccc1)O | 0.02 | 7.69897 | CC(C)[C@H](NS(=O)(=O)CCCc1ccccc1)[P@](=O)(O)C[C@H](C(=O)O)c1cccc(CN)c1 | 0.764759 |
GHSYEKYNNWETIEAWTKQVTSENPDLISRTAIGTTFLGNNIYLLKVGKPGPNKPAIFMDCGFHAREWISHAFCQWFVREAVLTYGYESHMTEFLNKLDFYVLPVLNIDGYIYTWTKNRMWRKTRSTNAGTTCIGTDPNRNFDAGWCTTGASTDPCDETYCGSAAESEKETKALADFIRNNLSSIKAYLTIHSYSQMILYPYSYDYKLPENNAELNNLAKAAVKELATLYGTKYTYGPGATTIYPAAGGSDDWAYDQGIKYSFTFELRDKGRYGFILPESQIQATCEETMLAIKYVTNYVLGHL | NCc1cccc(c1)[C@@H](C(=O)O)C[P@@](=O)([C@H](C(C)C)NS(=O)(=O)CCCc1ccccc1)O | 0.02 | 7.69897 | CC(C)[C@H](NS(=O)(=O)CCCc1ccccc1)[P@@](=O)(O)C[C@H](C(=O)O)c1cccc(CN)c1 | 0.764759 |
TGHSYEKYNNWETIEAWTKQVTSENPDLISRTAIGTTFLGNNIYLLKVGKPGPNKPAIFMDCGFHAREWISHAFCQWFVREAVLTYGYESHMTEFLNKLDFYVLPVLNIDGYIYTWTKNRMWRKTRSTNAGTTCIGTDPNRNFDAGWCTTGASTDPCDETYCGSAAESEKETKALADFIRNNLSSIKAYLTIHSYSQMILYPYSYDYKLPENNAELNNLAKAAVKELATLYGTKYTYGPGATTIYPAAGGSDDWAYDQGIKYSFTFELRDKGRYGFILPESQIQATCEETMLAIKYVTNYVLGHL | OC(=O)[C@H](c1cccc(c1)N=C(N)N)C[P@](=O)(CCCc1ccccc1)O | 0.17 | 6.769551 | NC(N)=Nc1cccc([C@H](C[P@@](=O)(O)CCCc2ccccc2)C(=O)O)c1 | 0.168928 |
GHSYEKYNNWETIEAWTKQVTSENPDLISRTAIGTTFLGNNIYLLKVGKPGPNKPAIFMDCGFHAREWISHAFCQWFVREAVLTYGYESHMTEFLNKLDFYVLPVLNIDGYIYTWTKNRMWRKTRSTNAGTTCIGTDPNRNFDAGWCTTGASTDPCDETYCGSAAESEKETKALADFIRNNLSSIKAYLTIHSYSQMILYPYSYDYKLPENNAELNNLAKAAVKELATLYGTKYTYGPGATTIYPAAGGSDDWAYDQGIKYSFTFELRDKGRYGFILPESQIQATCEETMLAIKYVTNYVLGHL | O=C(N[C@H]([P@@](=O)(O[C@@H](c1cccc(c1)N=C(N)N)C(=O)O)O)C(C)C)OCc1ccccc1 | 0.0081 | 8.091515 | CC(C)[C@H](NC(=O)OCc1ccccc1)[P@](=O)(O)O[C@H](C(=O)O)c1cccc(N=C(N)N)c1 | 1.016411 |
GHSYEKYNNWETIEAWTKQVTSENPDLISRTAIGTTFLGNNIYLLKVGKPGPNKPAIFMDCGFHAREWISHAFCQWFVREAVLTYGYESHMTEFLNKLDFYVLPVLNIDGYIYTWTKNRMWRKTRSTNAGTTCIGTDPNRNFDAGWCTTGASTDPCDETYCGSAAESEKETKALADFIRNNLSSIKAYLTIHSYSQMILYPYSYDYKLPENNAELNNLAKAAVKELATLYGTKYTYGPGATTIYPAAGGSDDWAYDQGIKYSFTFELRDKGRYGFILPESQIQATCEETMLAIKYVTNYVLGHL | NCc1cccc(c1)[C@@H](C(=O)O)C[P@](=O)([C@H](C(C)C)NS(=O)(=O)c1ccc(cc1)c1ccccc1)O | 0.018 | 7.744728 | CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)[P@](=O)(O)C[C@H](C(=O)O)c1cccc(CN)c1 | 0.794093 |
GHSYEKYNNWETIEAWTKQVTSENPDLISRTAIGTTFLGNNIYLLKVGKPGPNKPAIFMDCGFHAREWISHAFCQWFVREAVLTYGYESHMTEFLNKLDFYVLPVLNIDGYIYTWTKNRMWRKTRSTNAGTTCIGTDPNRNFDAGWCTTGASTDPCDETYCGSAAESEKETKALADFIRNNLSSIKAYLTIHSYSQMILYPYSYDYKLPENNAELNNLAKAAVKELATLYGTKYTYGPGATTIYPAAGGSDDWAYDQGIKYSFTFELRDKGRYGFILPESQIQATCEETMLAIKYVTNYVLGHL | O=C(N[C@H](C(=O)N[C@H]([P@@](=O)(C[C@@H](c1cccc(c1)N=C(N)N)C(=O)O)O)C(C)C)Cc1ccccc1)OCc1ccccc1 | 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(N=C(N)N)c1 | 1.379302 |
GHSYEKYNNWETIEAWTKQVTSENPDLISRTAIGTTFLGNNIYLLKVGKPGPNKPAIFMDCGFHAREWISHAFCQWFVREAVLTYGYESHMTEFLNKLDFYVLPVLNIDGYIYTWTKNRMWRKTRSTNAGTTCIGTDPNRNFDAGWCTTGASTDPCDETYCGSAAESEKETKALADFIRNNLSSIKAYLTIHSYSQMILYPYSYDYKLPENNAELNNLAKAAVKELATLYGTKYTYGPGATTIYPAAGGSDDWAYDQGIKYSFTFELRDKGRYGFILPESQIQATCEETMLAIKYVTNYVLGHL | NCc1cccc(c1)[C@@H](C(=O)O)C[P@](=O)([C@H](C(C)C)NS(=O)(=O)C[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)O | 0.019 | 7.721246 | CC(C)[C@H](NS(=O)(=O)C[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[P@](=O)(O)C[C@H](C(=O)O)c1cccc(CN)c1 | 0.77904 |
LEVLFQGPVNALVSHLLVVEPEKLYAMLPAVATLSDLFDREIVVTISWAKSIPGFSSLSLSDQMSVLQSVWMEVLVLGVAQRSLPLQDELAFAEDLVLDEEGARAAGLGELGAALLQLVRRLQALRLEREEYVLLKALALANSDSVHIEDAEAVEQLREALHEALLEYEAGRRRAGRLLLTLPLLRQTAGKVLAHFYGVKLEGKVPMHKLFLEMLEAM | Cc1ccc(cc1)n1cc(c2c1cccc2)CNCC1CCCCC1 | 0.19 | 6.721246 | Cc1ccc(-n2cc(CNCC3CCCCC3)c3ccccc32)cc1 | 0.137961 |
ADKELKFLVVDDFSTMRRIVRNLLKELGFNNVEEAEDGVDALNKLQAGGFGFIISDWNMPNMDGLELLKTIRADSAMSALPVLMVTAEAKKENIIAAAQAGASGYVVKPFTAATLEEKLNKIFEKLGM | OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)Cc1ccccc1)CC(C)C)CO)CC(=O)O)CC(C)C)CC(C)C)CC(=O)O)CC(=O)O)C(C)C)CCC(=O)N)CC(=O)O)CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H](N)C)C | 67.400002 | 4.17134 | CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)N)C(C)C)C(C)C)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O | -1.49673 |
ADKELKFLVVDDFSTMRRIVRNLLKELGFNNVEEAEDGVDALNKLQAGGFGFIISDWNMPNMDGLELLKTIRADSAMSALPVLMVTAEAKKENIIAAAQAGASGYVVKPFTAATLEEKLNKIFEKLGM | OC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)Cc1ccccc1)CC(C)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](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C)CO)CCC(=O)N)CC(=O)O)CCC(=O)N)CC(=O)O)CC(=O)O)CC(C)C)CC(C)C)CC(=O)O | 67.400002 | 4.17134 | CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O | -1.49673 |
ADKELKFLVVDDFSTMRRIVRNLLKELGFNNVEEAEDGVDALNKLQAGGFGFIISDWNMPNMDGLELLKTIRADSAMSALPVLMVTAEAKKENIIAAAQAGASGYVVKPFTAATLEEKLNKIFEKLGM | OC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)Cc1ccccc1)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)CC(C)C)CC(C)C)CC(=O)O | 64.699997 | 4.189095 | CC(C)C[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O | -1.485348 |
HHDITFRNIRFRYKPDSPVILDNINLSIKQGEVIGIVGRSGSGKSTLTKLIQRFYIPENGQVLIDGHDLALADPNWLRRQVGVVLQDNVLLNRSIIDNISLANPGMSVEKVIYAAKLAGAHDFISELREGYNTIVGEQGAGLSGGQRQRIAIARALVNNPKILIFDEATSALDYESEHVIMRNMHKICKGRTVIIIAHRLSTVKNADRIIVMEKGKIVEQGKHKELLSEPESLYSYLYQLQSD | O=N(=O)[C@@H]1C=C(N(=O)=O)[C@@]2(C(=C1)N(=O)=O)O[C@@H]1[C@H](O2)[C@H](O[C@H]1n1cnc2c1ncnc2N)CO[P@](=O)(OP(=O)(O)O)O | 1.2 | 5.920819 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@H]2O[C@]3(O[C@H]21)C([N+](=O)[O-])=C[C@@H]([N+](=O)[O-])C=C3[N+](=O)[O-] | -0.375176 |
GPLGSMKDILSNYSNLIYLNKYVKEKDKYINDYRIIRTLNQGKFNKIILCEKDNKFYALKKYEKSLLEKKRDFTKSNNDKISIKSKYDDFKNELQIITDIKNEYCLTCEGIITNYDEVYIIYEYMENDSILKFDEYFFVLDKNYTCFIPIQVIKCIIKSVLNSFSYIHNEKNICHRDVKPSNILMDKNGRVKLSDFGESEYMVDKKIKGSRGTYEFMPPEFFSNESSYNGAKVDIWSLGICLYVMFYNVVPFSLKISLVELFNNIRTKNIEYPLDRNHFLYPLTNFLSNEDIDFLKLFLRKNPAERITSEDALKHEWLADTNIEDLREFSKELYKKRKKL | OC[C@H](C(C)C)Nc1ccc2n(n1)c(cn2)c1ccc(cc1)C#N | 3.29 | 5.482804 | CC(C)[C@@H](CO)Nc1ccc2ncc(-c3ccc(C#N)cc3)n2n1 | -0.655978 |
LALSLTADQMVSALLDAEPPILYSEYASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKVPLYDLLLEMLDAHRLH | O=C1C=C[C@H](C=C1)[C@@H]1Oc2cccc(c2[C@H]2[C@@H]1CCC2)O | 0.00031 | 9.508638 | O=C1C=CC([C@@H]2Oc3cccc(O)c3[C@@H]3CCC[C@@H]32)C=C1 | 1.924899 |
SSRPATARKSSGLSGTVRIPGDKSISHRSFMFGGLASGETRITGLLEGEDVINTGKAMQAMGARIRKEGDTWIIDGVGNGGLLAPEAPLDFGNAATGCRLTMGLVGVYDFDSTFIGDASLTKRPMGRVLNPLREMGVQVKSEDGDRLPVTLRGPKTPTPITYRVPMASAQVKSAVLLAGLNTPGITTVIEPIMTRDHTEKMLQGFGANLTVETDADGVRTIRLEGRGKLTGQVIDVPGDPSSTAFPLVAALLVPGSDVTILNVLMNPTRTGLILTLQEMGADIEVINPRLAGGEDVADLRVRSSTLKGVTVPEDRAPSMIDEYPILAVAAAFAEGATVMNGLEELRVKESDRLSAVANGLKLNGVDCDEGETSLVVRGRPDGKGLGNASGAAVATHLDHRIAMSFLVMGLVSENPVTVDDATMIATSFPEFMDLMAGLGAKIELS | O[C@@H]1[C@@H](CC(=C[C@H]1O[C@](P(=O)(O)O)(C(=O)O)C)C(=O)O)OP(=O)(O)O | 1.8 | 5.744728 | C[C@](O[C@@H]1C=C(C(=O)O)C[C@@H](OP(=O)(O)O)[C@H]1O)(C(=O)O)P(=O)(O)O | -0.488065 |
MKFTEIFPVEDANYPYSAFIASVRKDVIKHCTDHKGIFQPVLPPEKKVPELWLYTELKTRTSSITLAIRMDNLYLVGFRTPGGVWWEFGKDGDTHLLGDNPRWLGFGGRYQDLIGNKGLETVTMGRAEMTRAVNDLAKKKKADTKSKLVKLVVMVCEGLRFNTVSRTVDAGFNSQHGVTLTVTQGKQVQKWDRISKAAFEWADHPTAVIPDMQKLGIKDKNEAARIVALVKNQ | NC1=NC=NC2=NC=N[C@@H]12 | 0.00633 | 8.198596 | NC1=NC=NC2=NC=N[C@@H]12 | 1.085059 |
MKFTEIFPVEDANYPYSAFIASVRKDVIKHCTDHKGIFQPVLPPEKKVPELWLYTELKTRTSSITLAIRMDNLYLVGFRTPGGVWWEFGKDGDTHLLGDNPRWLGFGGRYQDLIGNKGLETVTMGRAEMTRAVNDLAKKKKADTKSKLVKLVVMVCEGLRFNTVSRTVDAGFNSQHGVTLTVTQGKQVQKWDRISKAAFEWADHPTAVIPDMQKLGIKDKNEAARIVALVKN | Nc1nc[nH]c2-c1ncn2 | 0.00633 | 8.198596 | Nc1nc[nH]c2ncnc1-2 | 1.085059 |
ETVQDCENKLPPSLKSRLCEIRRYEIIEGPEMDKHIHCVMRALDFVYEDGRGDYHKLYDPLNIIELDKRHDVNLEKCIGECVQVPTSERAHVFYKCLLKSTTGRTFKKVFDLMELKKAGKVPQHQRYTAEFVQIMKDYDKALNC | NCCC1=c2ccccc2=NC1 | 0.053 | 7.275724 | NCCC1=c2ccccc2=NC1 | 0.493425 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O=S(=O)(N([C@H]1CNC[C@@H]1N(S(=O)(=O)c1ccccc1)Cc1ccccc1)Cc1ccccc1)c1ccccc1 | 2.15 | 5.667562 | O=S(=O)(c1ccccc1)N(Cc1ccccc1)[C@H]1CNC[C@@H]1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 | -0.537534 |
GLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | O[C@@H]1[C@@H](CO[P@](=O)(O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)OP(=O)(O)O)n2cnc3c2ncnc3N)O)O)O[C@H]([C@@H]1O)N1C=CC(=C(C1)C(=O)N)C(=O)c1ccncc1 | 0.13 | 6.886056 | NC(=O)C1=C(C(=O)c2ccncc2)C=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1 | 0.243617 |
IGWRREGIKYRRNELFLDVLESVNLLMSPQGQVLSAHVSGRVVMKSYLSGMPECKFGMNDKKQSIAIDDCTFHQCVRLSRSISFIPPDGEFELMRYRTTKDIILPFRVIPLVREVGRTKLEVKVVIKSNFKPSLLAQKIEVRIPTPLNTSGVQVICMKGKAKYKASENAIVWKIKRMAGMKESQISAEIELLPTNDKKKWARPPISMNFEVPFAPSGLKVRYLKVFEPKLNYSDHDVIKWVRYIGRSGIYETRC | SC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)CCC(=O)O)CCC(=O)O)Cc1ccc(cc1)O)CCC(=O)O | 0.0422 | 7.374688 | CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O | 0.556868 |
LPEQIDWRKKGAVTPVKNQGKCGSCWAFSTVSTVESINQIRTGNLISLSEQQLVDCNKKNHGCKGGAFVYAYQYIIDNGGIDTEANYPYKAVQGPCRAAKKVVRIDGYKGVPHCNENALKKAVASQPSVVAIDASSKQFQHYKSGIFSGPCGTKLNHGVVIVGYWKDYWIVRNSWGRYWGEQGYIRMKRVGGCGLCGIARLPYYPTKA | CC(C[C@@H](C(=O)NCCCCN=C(N)N)NC(=O)[C@H](CC(=O)O)O)C | 0.225 | 6.647818 | CC(C)C[C@H](NC(=O)[C@@H](O)CC(=O)O)C(=O)NCCCCN=C(N)N | 0.090887 |
MATGDERFYAEHLMPTLQGLLDPESAHRLAVRFTSLGLLPRARFQDSDMLEVRVLGHKFRNPVGIAAGFDKHGEAVDGLYKMGFGFVEIGSVTPKPQEGNPRPRVFRLPEDQAVINRYGFNSHGLSVVEHRLRARQQKQAKLTEDGLPLGVNLGKNKTSVDAAEDYAEGVRVLGPLADYLVVNVSSPGKAELRRLLTKVLQERDGLRRVHRPAVLVKIAPDLTSQDKEDIASVVKELGIDGLIVTNTTVSRPAGLQGALRSETGGLSGKPLRDLSTQTIREMYALTQGRVPIIGVGGVSSGQDALEKIRAGASLVQLYTALTFWGPPVVGKVKRELEALLKEQGFGGVTDAIGADHRR | Clc1ccc2c(c1)c(C(=O)O)c(c(n2)c1ccc(cc1)c1ccccc1F)C | 0.015 | 7.823909 | Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(Cl)cc2c1C(=O)O | 0.844854 |
MATGDERFYAEHLMPTLQGLLDPESAHRLAVRFTSLGLLPRARFQDSDMLEVRVLGHKFRNPVGIAAGFDKHGEAVDGLYKMGFGFVEIGSVTPKPQEGNPRPRVFRLPEDQAVINRYGFNSHGLSVVEHRLRARQQKQAKLTEDGLPLGVNLGKNKTSVDAAEDYAEGVRVLGPLADYLVVNVSSPNTAGLRSLQGKAELRRLLTKVLQERDGLRRVHRPAVLVKIAPDLTSQDKEDIASVVKELGIDGLIVTNTTVSRPAGLQGALRSETGGLSGKPLRDLSTQTIREMYALTQGRVPIIGVGGVSSGQDALEKIRAGASLVQLYTALTFWGPPVVGKVKRELEALLKEQGFGGVTDAIGADHRR | COc1ccc(c(c1)C(=O)O)Nc1ccc(cc1)Oc1ccccc1 | 0.081 | 7.091515 | COc1ccc(Nc2ccc(Oc3ccccc3)cc2)c(C(=O)O)c1 | 0.375332 |
IINGSDCDMHTQPWQAALLLRPNQLYCGAVLVHPQWLLTAAHCRKKVFRVRLGHYSLSPVYESGQQMFQGVKSIPHPGYSHPGHSNDLMLIKLNRRIRPTKDVRPINVSSHCPSAGTKCLVSGWGTTKSPQVHFPKVLQCLNISVLSQKRCEDAYPRQIDDTMFCAGDKAGRDSCQGDSGGPVVCNGSLQGLVSWGDYPCARPNRPGVYTNLCKFTKWIQETIQANS | OC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)CC(C)C)CCCN=C(N)N | 1.7 | 5.769551 | CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)CCCN=C(N)N | -0.472151 |
KKWFSEFSIMWPGQAFSLKIKKILYETKSKYQNVLVFESTTYGKVLVLDGVIQLTEKDEFAYHEMMTHVPMTVSKEPKNVLVVGGGDGGIIRELCKYKSVENIDICEIDETVIEVSKIYFKNISCGYEDKRVNVFIEDASKFLENVTNTYDVIIVDSSDPIGPAETLFNQNFYEKIYNALKPNGYCVAQCESLWIHVGTIKNMIGYAKKLFKKVEYANISIPTYPCGCIGILCCSKTDTGLTKPNKKLESKEFADLKYYNYENHSAAFKLPAFLLKEIENI | C[C@@H]1CC[C@@H](CC1)N | 18.200001 | 4.739929 | C[C@H]1CC[C@@H](N)CC1 | -1.13222 |
KKWFSEFSIMWPGQAFSLKIKKILYETKSKYQNVLVFESTTYGKVLVLDGVIQLTEKDEFAYHEMMTHVPMTVSKEPKNVLVVGGGDGGIIRELCKYKSVENIDICEIDETVIEVSKIYFKNISCGYEDKRVNVFIEDASKFLENVTNTYDVIIVDSSDPIGPAETLFNQNFYEKIYNALKPNGYCVAQCESLWIHVGTIKNMIGYAKKLFKKVEYANISIPTYPCGCIGILCCSKTDTGLTKPNKKLESKEFADLKYYNYENHSAAFKLPAFLLKEIEN | NCCC[S@@H](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)C | 35 | 4.455932 | C[S@@H](CCCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | -1.314284 |
KKWFSEFSIMWPGQAFSLKIKKILYETKSKYQNVLVFESTTYGKVLVLDGVIQLTEKDEFAYHEMMTHVPMTVSKEPKNVLVVGGGDGGIIRELCKYKSVENIDICEIDETVIEVSKIYFKNISCGYEDKRVNVFIEDASKFLENVTNTYDVIIVDSSDPIGPAETLFNQNFYEKIYNALKPNGYCVAQCESLWIHVGTIKNMIGYAKKLFKKVEYANISIPTYPCGCIGILCCSKTDTGLTKPNKKLESKEFADLKYYNYENHSAAFKLPAFLLKEIEN | C[C@H]1CC[C@H](C=C1)N | 18.200001 | 4.739929 | C[C@@H]1C=C[C@H](N)CC1 | -1.13222 |
DSSSRQYREKLKQVEEYMQYRKLPSHLRNKILDYYEYRYRGKMFDERHIFREVSESIRQDVANYNCRDLVASVPFFVGADSNFVTRVVTLLEFEVFQPADYVIQEGTFGDRMFFIQQGIVDIIMSDGVIATSLSDGSYFGEICLLTRERRVASVKCETYCTLFSLSVQHFNQVLDEFPAMRKTMEEIAVRRL | O[C@@H]1[C@@H]2O[P@@](=O)(O)OC[C@H]2O[C@H]1n1cnc2c1ncnc2N | 1.1 | 5.958607 | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@H]1O | -0.350951 |
HMIHEDFCSVCRKSGQLLMCDTCSRVYHLDCLDPPLKTIPKGMWICPRCQDQMLKKEEAI | NCCCC[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)CO)CCCCN)CCCN=C(N)N)C)[C@H](O)C)CCC(=O)N)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](N)C)CCCN=C(N)N | 30 | 4.522879 | C[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O)[C@@H](C)O | -1.271366 |
TELNLSHILIPLPENPTSDQVNEAESQARAIVDQARNGADFGKLAIAHSADQQALNGGQMGWGRIQELPGIFAQALSTAKKGDIVGPIRSGVGFHILKVNDLR | CC[C@@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=c2ccccc2=NC1)N)CCC(=O)O)Cc1ccc(cc1)O)C | 0.073 | 7.136677 | CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC1=c2ccccc2=NC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C | 0.404285 |
TELNLSHILIPLPENPTSDQVNEAESQARAIVDQARNGADFGKLAIAHSADQQALNGGQMGWGRIQELPGIFAQALSTAKKGDIVGPIRSGVGFHILKVNDLR | NCCCC[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)CCCCN)CCCN=C(N)N)Cc1ccccc1)[C@H](CC)C)CC(=O)O)CC1=c2ccccc2=NC1)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N)N)Cc1ccccc1)CC(C)C | 1.23 | 5.910095 | CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=c2ccccc2=NC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)O | -0.382051 |
VDKVAAVVNNGVVLESDVDGLMQSVKLNAAQARQQLPDDATLRHQIMERLIMDQIILQMGQKMGVKISDEQLDQAIANIAKQNNMTLDQMRSRLAYDGLNYNTYRNQIRKEMIISEVRNNEVRRRITILPQEVESLAQQVGNQNDASTELNLSHILIPLPENPTSDQVNEAESQARAIVDQARNDFGKLAIAHSADQQALNGGQMGWGRIQELPGIFAQALSTAKKGDIVGPIRSGVGFHILKVNDLAAQKDRAYRMLMNRKFSEEAASWMQEQRASAYVKILS | NCCCC[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](Cc1ccccc1)C=O)[C@H](CC)C)CC(=O)O)CC1=c2ccccc2=NC1)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N)N)Cc1ccccc1)CC(C)C | 5.57 | 5.254145 | CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=c2ccccc2=NC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)O)C(=O)N[C@H](C=O)Cc1ccccc1 | -0.802567 |
MSKARVYADVNVLRPKEYWDYEALTVQWGEQDDYEVVRKVGRGKYSEVFEGINVNNNEKCIIKILKPVKKKKIKREIKILQNLCGGPNIVKLLDIVRDQHSKTPSLIFEYVNNTDFKVLYPTLTDYDIRYYIYELLKALDYCHSQGIMHRDVKPHNVMIDHELRKLRLIDWGLAEFYHPGKEYNVRVASRYFKGPELLVDLQDYDYSLDMWSLGCMFAGMIFRKEPFFYGHDNHDQLVKIAKVLGTDGLNAYLNKYRIELDPQLEALVGRHSRKPWLKFMNADNQHLVSPEAIDFLDKLLRYDHQERLTALEAMTHPYFQQVRAAENS | CCN1CCN(CC1)c1nc(Nc2ccccc2)n2c(n1)c(C#N)cn2 | 0.024 | 7.619789 | CCN1CCN(c2nc(Nc3ccccc3)n3ncc(C#N)c3n2)CC1 | 0.713997 |
GATKKKVVVGTDAAFAPFEYMQKGKIVGFDVDLLDAVMKAAGLDYELKNIGWDPLFASLQSKEVDMGISGITITDERKQSYDFSDPYFEATQVILVKQGSPVKNALDLKGKTIGVQNATTGQEAAEKLFGKGPHIKKFETTVVAIMELLNGGVDAVITDNAVANEYVKNNPNKKLQVIEDPKNFASEYYGMIFPKNSELKAKVDEALKNVINSGKYTEIYKKWFGKEPKLDRLKQ | NCCCC[C@@H](C(=O)O)N | 0.49 | 6.309804 | NCCCC[C@H](N)C(=O)O | -0.125806 |
KHNMKAFLDELKAENIKKFLYNFTQIPHLAGTEQNFQLAKQIQSQWKEFGLDSVELAHYDVLLSYPNKTHPNYISIINEDGNEIFNTSLFEPPPPGYENVSDIVPPFSAFSPQGMPEGDLVYVNYARTEDFFKLERDMKINCSGKIVIARYGKVFRGNKVKNAQLAGAKGVILYSDPADYFAPGVKSYPDGWNLPGGGVQRGNILNLNGAGDPLTPGYPANEYAYRRGIAEAVGLPSIPVHPIGYYDAQKLLEKMGGSAPPDSSWRGSLKVPYNVGPGFTGNFSTQKVKMHIHSTNEVTRIYNVIGTLRGAVEPDRYVILGGHRDSWVFGGIDPQSGAAVVHEIVRSFGTLKKEGWRPRRTILFASWDAEEFGLLGSTEWAEENSRLLQERGVAYINADSSIEGNYTLRVDCTPLMYSLVHNLTKELKSPDEGFEGKSLYESWTKKSPSPEFSGMPRISKLGSGNDFEVFFQRLGIASGRARYTKNWETNKFSGYPLYHSVYETYELVEKFYDPMFKYHLTVAQVRGGMVFELANSIVLPFDCRDYAVVLRKYADKIYSISMKHPQEMKTYSVSFDSLFSAVKNFTEIASKFSERLQDFSNPIVLRMMNDQLMFLERAFIDPLGLPDRPFYRHVIYAPSSHNKYAGESFPGIYDALFDIESKVDPSKAWGEVKRQIYVAAFTVQAAAETLSEVA | OC(=O)[C@H](COS(O)(O)O)N | 438 | 3.358526 | N[C@@H](COS(O)(O)O)C(=O)O | -2.017808 |
QEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHNVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTIPQ | O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@H]2O[C@H]1n1cnc2c1ncnc2N | 0.056 | 7.251812 | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1O | 0.478095 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Nc1ccc(cc1)S(=O)(=O)N([C@H]1CNC[C@@H]1N(S(=O)(=O)c1ccc(cc1)N)Cc1ccccc1)Cc1ccccc1 | 0.27 | 6.568636 | Nc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CNC[C@@H]2N(Cc2ccccc2)S(=O)(=O)c2ccc(N)cc2)cc1 | 0.040126 |
KPGAPWWKSAVFYQVYPRSFKDTNGDGIGDFKGLTEKLDYLKGLGIDAIWINPHYASPNTDNGYDISDYREVMKEYGTMEDFDRLMAELKKRGMRLMVDVVINHSSDQHEWFKSSRASKDNPYRDYYFWRDGKDGHEPNNYPSFFGGSAWEKDPVTGQYYLHYFGRQQPDLNWDTPKLREELYAMLRFWLDKGVSGMRFDTVATYSKTPGFPDLTPEQMKNFAEAYTQGPNLHRYLQEMHEKVFDHYDAVTAGEIFGAPLNQVPLFIDSRRKELDMAFTFDLIRYDRALDRWHTIPRTLADFRQTIDKVDAIAGEYGWNTFFLGNHDNPRAVSHFGDDRPQWREASAKALATVTLTQRGTPFIFQGDELGMTNYPFKTLQDFDDIEVKGFFQDYVETGKATAEELLTNVALTSRDNARTPFQWDDSANAGFTTGKPWLKVNPNYTEINAAREIGDPKSVYSFYRNLISIRHETPALSTGSYRDIDPSNADVYAYTRSQDGETYLVVVNFKAEPRSFTLPDGMHIAETLIESSSPAAPAAGAASLELQPWQSGIYKVK | OC[C@H]1NC[C@@H]([C@H]([C@@H]1O)O)O | 40 | 4.39794 | OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O | -1.351462 |
PGAPWWKSAVFYQVYPRSFKDTNGDGIGDFKGLTEKLDYLKGLGIDAIWINPHYASPNTDNGYDISDYREVMKEYGTMEDFDRLMAELKKRGMRLMVDVVINHSSDQHEWFKSSRASKDNPYRDYYFWRDGKDGHEPNNYPSFFGGSAWEKDPVTGQYYLHYFGRQQPDLNWDTPKLREELYAMLRFWLDKGVSGMRFDTVATYSKTPGFPDLTPEQMKNFAEAYTQGPNLHRYLQEMHEKVFDHYDAVTAGEIFGAPLNQVPLFIDSRRKELDMAFTFDLIRYDRALDRWHTIPRTLADFRQTIDKVDAIAGEYGWNTFFLGNHDNPRAVSHFGDDRPQWREASAKALATVTLTQRGTPFIFQGDELGMTNYPFKTLQDFDDIEVKGFFQDYVETGKATAEELLTNVALTSRDNARTPFQWDDSANAGFTTGKPWLKVNPNYTEINAAREIGDPKSVYSFYRNLISIRHETPALSTGSYRDIDPSNADVYAYTRSQDGETYLVVVNFKAEPRSFTLPDGMHIAETLIESSSPAAPAAGAASLELQPWQSGIYKVK | O[C@@H]1[C@@H](O)C[N@]2[C@@H]([C@H]1O)[C@@H](O)CC2 | 15 | 4.823909 | O[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O | -1.078382 |
MKQEVTQIPAALSVPEGENLVLNCSFTDSAIYNLQWFRQDPGKGLTSLLLIQSSQREQTSGRLNASLDKSSGSSTLYIAASQPGDSATYLCAVRPLLDGTYIPTFGRGTSLIVHPYIQNPDPAVYQLRDSKSSDKSVCLFTDFDSQTNVSQSKDSDVYITDKCVLDMRSMDFKSNSAVAWSNKSDFACANAFNNS | 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)O)CS)CCC(=O)N)[C@H](O)C)[C@H](CC)C)CC1=c2ccccc2=NC1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)N)CC(C)C)CC(C)C | 0.0816 | 7.08831 | CC[C@H](C)[C@H](NC(=O)[C@H](CC1=c2ccccc2=NC1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O | 0.373277 |
Subsets and Splits