seq stringlengths 13 2.15k | name stringlengths 4 4 | smiles stringlengths 4 470 | affinity_uM float32 0 400k | neg_log10_affinity_M float32 0.4 15 | smiles_can stringlengths 4 462 | affinity float32 -3.21 4.65 |
|---|---|---|---|---|---|---|
MTVPDRSEIAGKWYVVALASNTEFFLREKDKMKMAMARISFLGEDELKVSYAVPKPNGCRKWETTFKKTSDDGEVYYSEEAKKKVEVLDTDYKSYAVIYATRVKDGRTLHMMRLYSRSPEVSPAATAIFRKLAGERNYTDEMVAMLPRQEECTVDEV | 2lbv | CCCCCCCCCCCCCCCCCCCC(=O)O | 0.026 | 7.585027 | CCCCCCCCCCCCCCCCCCCC(=O)O | 0.661584 |
APQTITELCSEYRNTQIYTINDKILSYTESMAGKREMVIITFKSGETFQVEVPGSQHIDSQKKAIERMKDTLRITYLTETKIDKLCVWNNKTPNSIAAISMKN | 1lt6 | OC[C@H]1O[C@H](Oc2cccc(c2)N(=O)=O)[C@@H]([C@H]([C@H]1O)O)O | 500 | 3.30103 | O=[N+]([O-])c1cccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1 | -1.644583 |
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE | 4lwi | COc1ccc(cc1)c1c(onc1c1cc(C(C)C)c(cc1O)O)NC(=O)C1=CC1 | 0.023 | 7.638272 | COc1ccc(-c2c(-c3cc(C(C)C)c(O)cc3O)noc2NC(=O)C2=CC2)cc1 | 0.690248 |
AAPFDKSKNVAQSIDQLIGQTPALYLNKLNNTKAKVVLKMECENPMASVKDRLGFAIYDKAEKEGKLIPGKSIVVESSSGNTGVSLAHLGAIRGYKVIITMPESMSLERRCLLRIFGAEVILTPAALGMKGAVAMAKKIVAANPNAVLADQFATKYNALIHEETTGPEIWEQTNHNVDCFIAGVGTGGTLTGVARALKKMGSHARIVAVEPTESPVLSGGKPGPHKIQGIGPGFVPDVLDRSLIDEVLCVAGDDAIETALKLTRSDGVFCGFSGGANVYAALKIAERPEMEGKTIVTVIPSFGERYLSTTLYRSVRDEV | 3t4p | OC[C@@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)O)NC(=O)[C@H](CC1=CN=C2[C@@H]1C=CC=C2)NC(=O)[C@H](CC(=O)O)[NH3+] | 6.43 | 5.191789 | CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=C2C=CC=C[C@H]12)NC(=O)[C@@H]([NH3+])CC(=O)O)C(=O)O | -0.626747 |
YITFRSFTAVLIAFFLTLVLSPSFINRLRKIQRKKYTPTMGGIVILIVVTLSTLLLMRWDIKYTWVVLLSFLSFGTIGFWDDYVKLKNKKGISIKTKFLLQVLSASLISVLIYYWADIDTILYFPFFKELYVDLGVLYLPFAVFVIVGSANAVNLTDGLDGLAIGPAMTTATALGVVAYAVGHSKIAQYLNIPYVPYAGELTVFCFALVGAGLGFLWFNSFPAQMFMGDVGSLSIGASLATVALLTKSEFIFAVAAGVFVFETISVILQIIYFRWTPFHHHLELNGLPEPKIVVRMWIISILLAIIAISMLKL | 6oyz | CO[C@@H]1[C@H](O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O)[C@H](C(=O)N)O[C@H]1OC(=C[C@@H]([C@@H]1O)O)C(=O)N[C@H]1CCCCNC1=O | 0.185 | 6.732828 | CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)N[C@H]2CCCCNC2=O)=C[C@H](O)[C@@H]1O)C(N)=O | 0.202828 |
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKF... | 4i11 | OC(=O)[C@@H](NC1=NC(C)(C)Cc2c1cccc2)Cc1ccccc1 | 27.200001 | 4.565431 | CC1(C)Cc2ccccc2C(N[C@@H](Cc2ccccc2)C(=O)O)=N1 | -0.963929 |
SSDDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKFEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGSGSILWMAPEVIRMKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARSL | 6n0q | Cc1ccc(cc1c1ccc2c(c1)[nH]c(=O)n2C)NC(=O)c1cccc(c1)C(F)(F)F | 0.04 | 7.39794 | Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccc2c(c1)[nH]c(=O)n2C | 0.560872 |
GMRVYLGADHAGYELKQRIIEHLKQTGHEPIDCGALRYDADDDYPAFCIAAATRTVADPGSLGIVLGGSGNGEQIAANKVPGARCALAWSVQTAALAREHNNAQLIGIGGRMHTVAEALAIVDAFVTTPWSKAQRHQRRIDILAEYERTHEAPPVP | 2vvo | O[C@H]1O[C@H](COP(=O)(O)O)[C@H]([C@H]([C@H]1O)O)O | 6,300 | 2.20066 | O=P(O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O | -2.236936 |
PFPLTSMDKAFITVLEMTPVLGTEIINYRDGMGRVLAQDVYAKDNLPPFPASVKDGYAVRAADGPGDRFIIGESQAGEQPTQTVMPGQVMRVTTGAPIPCGADAVVQVEDTELIRESDDGTEELEVRILVQARPGQDIRPIGHDIKRGECVLAKGTHMGPSEIGLLATVGVTEVEVNKFPVVAVMSTGNELLNPEDDLLPGKIRDSNRSTLLATIQEHGYPTINLGIVGDNPDDLLNALNEGISRADVIITSGGVSGEKDYLKQVLDIDLHAQIHFGRVFMKPGLPTTFATLDIDGVRKIIFALPGNPVSAVVTCNLFVV... | 4tk1 | CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)N)[C@H](CC)C)Cc1ccc(cc1)O)[C@H](O)C)[C@H](O)C)C(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)[NH3+])CC(=O)N)C | 190 | 3.721246 | CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C | -1.418371 |
SMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLR | 5l2w | OCC[C@@H]1CCCCN1c1cc(NCC2=CC=CN(C2)O)n2c(n1)c(CC)cn2 | 0.21 | 6.677781 | CCc1cnn2c(NCC3=CC=CN(O)C3)cc(N3CCCC[C@H]3CCO)nc12 | 0.173195 |
ETADLKSLAKRIYEAYLKNFNMNKVKARVILSGSNNPPFVIHDMETLCMAEKTLQNKEAEVRIFHCCQCTSVETVTELTEFAKAIPGFANLDLNDQVTLLKYGVYEAIFAMLSSVMNKDGMLVAYGNGFITREFLKSLRKPFCDIMEPKFDFAMKFNALELDDSDISLFVAAIICCGDRPGLLNVGHIEKMQEGIVHVLRLHLQSNHPDDIFLFPKLLQKMADLRQLVTEHAQLVQIIKKTESDAALHPLLQEIYRDMY | 1i7g | CCO[C@H](C(=O)O)Cc1ccc(cc1)OCCc1ccc(cc1)OS(=O)(=O)C | 1 | 6 | CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O | -0.191669 |
EFSEWFHNILEEAEIIDQRYPVKGMHVWMPHGFMIRKNTLKILRRILDRDHEEVLFPLLVPEDELAKEAIHVKGFEDEVYWVTHGGLSKLQRKLALRPTSETVMYPMFALWVRSHTDLPMRFYQVVNTFRYETKHTRPLIRVREITTFKEAHTIHATASEAEEQVERAVEIYKEFFNSLGIPYLITRRPPWDKFPGSEYTVAFDTLMPDGKTLQIGTVHNLGQTFARTFEIKFETPEGDHEYVHQTCYGLSDRVIASVIAIHGDESGLCLPPDVAAHQVVIVPIIFKKAAEEVMEACRELRSRLEAAGFRVHLDDRDIRA... | 1nj5 | O[C@@H]1[C@@H](COS(=O)(=O)NC(=O)[C@@H]2CCC[NH2+]2)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 0.05 | 7.30103 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H]2CCC[NH2+]2)[C@@H](O)[C@H]1O | 0.508703 |
RGSHMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIDIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSE | 5wei | CCNC(=O)c1nc([nH]c(=O)c1O)[C@@H]1CCCN1C(=O)C | 2 | 5.69897 | CCNC(=O)c1nc([C@@H]2CCCN2C(C)=O)[nH]c(=O)c1O | -0.35372 |
QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSNFDAFPDKVAIQLNDTHPSLAIP... | 3l7d | OC[C@H]1O[C@H](C[C@H]([C@@H]1O)F)n1ccc(nc1=O)NC(=O)c1ccccc1 | 6,550 | 2.183759 | O=C(Nc1ccn([C@H]2C[C@@H](F)[C@H](O)[C@@H](CO)O2)c(=O)n1)c1ccccc1 | -2.246034 |
YELPEDPRWELPRDRLVLGKPLGEGQVVLAEAIGLDKDKPNRVTKVAVKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASKGNLREYLQARRPPGLEYSNPSHNPEEQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAARNVLVTEDNVMKIADFIDYYKKTTNGRLPVKWMAPEALFDRIYTHQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTSNQE | 4v04 | C[N@@H+]1CC[N@H+](CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1ccc(c(c1)C#Cc1cnc2n1nccc2)C | 0.0077 | 8.113509 | Cc1ccc(C(=O)Nc2ccc(C[N@H+]3CC[N@H+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12 | 0.946078 |
MQNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAEDEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLLEPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLADFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGITAIELARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKEPSFRPTAKELLKHKFILRNAKKTSYLTELIDRYKRWKAEQS | 4qmz | CC[NH+](CCNC(=O)[C@@H]1C(=NC(=C1C)/C=C/1\C(=O)Nc2c1cc(F)cc2)C)CC | 0.21 | 6.677781 | CC[NH+](CC)CCNC(=O)[C@@H]1C(C)=NC(/C=C2\C(=O)Nc3ccc(F)cc32)=C1C | 0.173195 |
RFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKKLLKQQFDQEIKVMAKCQHENLVELLGFSLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLATVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMT | 6f3e | NC(=O)C[C@H]1CCc2c1c1c(ncnc1s2)O[C@@H]1CC[C@H](CC1)[NH+]1CCOCC1 | 0.07 | 7.154902 | NC(=O)C[C@H]1CCc2sc3ncnc(O[C@H]4CC[C@H]([NH+]5CCOCC5)CC4)c3c21 | 0.430039 |
ESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGETRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLH | 3vby | O=C([C@@H]1C=Nc2c1cccc2)c1ccco1 | 28 | 4.552842 | O=C(c1ccco1)[C@@H]1C=Nc2ccccc21 | -0.970706 |
VKLAGNSSLCPVSGWAIYSKDNSVRIGSKGDVFVIREPFISCSPLECRTFFLTQGALLNDKHSNGTIKDRSPYRTLMSCPIGEVPSPYNSRFESVAWSASACHDGINWLTIGISGPDNGAVAVLKYNGIITDTIKSWRNNILRTQESECACVNGSCFTVMTDGPSNGQASYKIFRIEKGKIVKSVEMNAPNYHYEECSCYPDSSEITCVCRDNWHGSNRPWVSFNQNLEYQIGYICSGIFGDNPRPNDKTGSCGPVSSNGANGVKGFSFKYGNGVWIGRTKSISSRNGFEMIWDPNGWTGTDNNFSIKQDIVGINEWSGY... | 4b7q | OC[C@H]([C@H]([C@@H]1O[C@@H](C[C@@H]([C@H]1NC(=O)C)NC(=N)N)C(=O)O)O)O | 0.00018 | 9.744727 | CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@H](C(=O)O)C[C@@H]1NC(=N)N | 1.824198 |
VGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPC | 6qme | OC(=O)C[C@H](c1ccc2c(c1)nnn2C)c1ccc(c(c1)C)Cl | 44 | 4.356547 | Cc1cc([C@H](CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl | -1.076375 |
RLTELREDIDAILEDPALEGAVSGVVVVDTATGEELYSRDGGEQLLPASNMKLFTAAAALEVLGADHSFGTEVAAESAPGRRGEVQDLYLVGRGDPTLSAEDLDAMAAEVAASGVRTVRGDLYADDTWFDSERLVDDWWPEDEPYAYSAQISALTVAHGERFDTGVTEVSVTPAAEGEPADVDLGAAEGYAELDNRAVTGAAGSANTLVIDRPVGTNTIAVTGSLPADAAPVTALRTVDEPAALAGHLFEEALESNGVTVKGDVGLGGVPADWQDAEVLADHTSAELSEILVPFMKFSNNGHAEMLVKSIGQETAGAGTW... | 2xln | COc1cccc(c1C(=O)N[C@@H](B(O)O)C)OC | 33 | 4.481486 | COc1cccc(OC)c1C(=O)N[C@H](C)B(O)O | -1.009118 |
APAAVDWRARGAVTAVKDQGQCGSCWAFSAIGNVECQWFLAGHPLTNLSEQMLVSCDKTDSGCSGGLMNNAFEWIVQENNGAVYTEDSYPYASGEGISPPCTTSGHTVGATITGHVELPQDEAQIAAWLAVNGPVAVAVDASSWMTYTGGVMTSCVSEQLDHGVLLVGYNDSAAVPYWIIKNSWTTQWGEEGYIRIAKGSNQCLVKEEASSAVVG | 2oz2 | C[N@@H+]1CCN(CC1)C(=O)N[C@H](C(=O)N[C@H](CCS(=O)(=O)c1ccccc1)CCc1ccccc1)Cc1ccccc1 | 1.93 | 5.714443 | C[NH+]1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc2ccccc2)CCS(=O)(=O)c2ccccc2)CC1 | -0.345391 |
KVQTDPPSVPICDLYPNGVFPKGQECEYPPTQDGRTAAWRTTSEEKKALDQASEEIWNDFREAAEAHRQVRKYVMSWIKPGMTMIEICEKLEDCSRKLIKENGLNAGLAFPTGCSLNNCAAHYTPNAGDTTVLQYDDICKIDFGTHISGRIIDCAFTVTFNPKYDTLLKAVKDATNTGIKCAGIDVRLCDVGEAIQEVMESYEVEIDGKTYQVKPIRNLNGHSIGQYRIHAGKTVPIIKGGEATRMEEGEVYAIETFGSTGKGVVHDDMECSHYMKNFDVGHVPIRLPRTKHLLNVINENFGTLAFCRRWLDRLGESKYL... | 2ga2 | Clc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1C(=O)O)Br | 3 | 5.522879 | O=C(O)c1cc(Br)ccc1NS(=O)(=O)c1ccc(Cl)cc1 | -0.448514 |
GPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYG | 6eox | COc1ccc(cc1)c1ccc(cc1)S(=O)(=O)c1ccccc1CC(=O)O | 0.14 | 6.853872 | COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3CC(=O)O)cc2)cc1 | 0.267988 |
DNVILELTVRNHPGVMTHVCGLFARRAFNVEGILCLPIQDSDKSHIWLLVNDDQRLEQMISQIDKLEDVVKVQRNQSDPTMFNKIAVFFQ | 5ypp | [NH3+][C@H](C(=O)O)C(C)C | 23 | 4.638272 | CC(C)[C@H]([NH3+])C(=O)O | -0.924717 |
SIGLAHNVTILGSGETTVVLGHGYGTDQSVWKLLVPYLVDDYKVLLYDHMGAGTTNPDYFDFDRYSSLEGYSYDLIAILEEFQVSKCIYVGHSMSSMAAAVASIFRPDLFHKLVMISPTPRLINTEEYYGGFEQKVMDETLRSLDENFKSLSLGTAPLLLACDLESAAMQEYCRTLFNMRPDIACCITRMICGLDLRPYLGHVTVPCHIIQSSNDIMVPVAVGEYLRKNLGGPSVVEVMPTEGHLPHLSMPEVTIPVVLRHIRQDID | 5z95 | COCCOCCOCCOCCOCCOc1ccc(cc1)C(CC(C)(C)C)(C)C | 0.284 | 6.546682 | COCCOCCOCCOCCOCCOc1ccc(C(C)(C)CC(C)(C)C)cc1 | 0.102621 |
EIPEVLVDPRSRRRYVRGRFLGKGGFAKCFEISDADTKEVFAGKIVPKSLLLKPHQREKMSMEISIHRSLAHQHVVGFHGFFEDNDFVFVVLELCRRRSLLELHKRRKALTEPEARYYLRQIVLGCQYLHRNRVIHRDLKLGNLFLNEDLEVKIGDFGLATKVEYDGERKKTLCGTPNYIAPEVLSKKGHSFEVDVWSIGCIMYTLLVGKPPFETSCLKETYLRIKKNEYSIPKHINPVAASLIQKMLQTDPTARPTINELLNDEFFTSGYIPARLPITCLTIPPRFSIAP | 4a4l | C[NH+]1CCN(CC1)c1ccc(c(c1)Nc1nccc(n1)c1cc(cn1C)C(=O)N)OC(F)(F)F | 0.015 | 7.823909 | Cn1cc(C(N)=O)cc1-c1ccnc(Nc2cc(N3CC[NH+](C)CC3)ccc2OC(F)(F)F)n1 | 0.79018 |
PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLHS | 4alv | Brc1ccc2c(c1)c1nc([nH]c(=O)c1o2)c1ccc(cc1Cl)NCC1CC[NH2+]CC1 | 0.007 | 8.154902 | O=c1[nH]c(-c2ccc(NCC3CC[NH2+]CC3)cc2Cl)nc2c1oc1ccc(Br)cc12 | 0.968361 |
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDSQDDC... | 5he4 | COc1nc(nc(c1F)C)N1C[C@@H]2[C@](C1)(NC(=N)N(C2=O)C)c1c(F)cccc1F | 0.02 | 7.69897 | COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3c(F)cccc3F)C2)nc(C)c1F | 0.722923 |
FDDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHASETKFEMKKLIDIARQTARGMDYLHAKSIIHRDLKSNNIFLHEDNTVKIGDFGLATEKSRSILWMAPEVIRMNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIEMVGRGSLSPDLSKVRSNCPKRMKRLMAECLKKKRDERPSFPRILAEIEELAR | 5jrq | CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)C1=CN=C2[C@H]1C=C(C=N2)c1ccc(cc1)OC)F | 0.169 | 6.772113 | CCCS(=O)(=O)Nc1ccc(F)c(C(=O)C2=CN=C3N=CC(c4ccc(OC)cc4)=C[C@@H]23)c1F | 0.223976 |
SMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICE... | 3cvk | OC1=C(C2=Nc3ccc(cc3S(=O)(=O)N2)NS(=O)(=O)C)C(=O)N([N@@H+]2[C@H]1CCC2)CCC(C)(C)C | 0.01 | 8 | CC(C)(C)CCN1C(=O)C(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)=C(O)[C@@H]2CCC[N@@H+]21 | 0.884974 |
MEAIPVKQFVKHIGELYSNNQHGFSEDFEEVQRCTADMNITAEHSNHPENKHKNRYINILAYDHSRVKLRPLPSKHSDYINANYVDGYNKAKAYIATQGPLKSTFEDFWRMIWEQNTGIIVMITNLVEKGRRKCDQYWPTENSEEYGNIIVTLKSTKIHACYTVRRFSIRNTKVKQNERVVIQYHYTQWPDMGVPEYALPVLTFVRRSSAARMPETGPVLVHCSAGVGRTGTYIVIDSMLQQIKDKSTVNVLGFLKHIRTQRNYLVQTEEQYIFIHDALLEAILGKETE | 3qck | OC(=O)c1ccccc1SCc1ccc(c(c1)Cl)Cl | 5.8 | 5.236572 | O=C(O)c1ccccc1SCc1ccc(Cl)c(Cl)c1 | -0.602639 |
HVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEK | 1uyi | C#CCCCn1c(Cc2cc(OC)ccc2OC)nc2c1nc(F)nc2N | 4.1 | 5.387216 | C#CCCCn1c(Cc2cc(OC)ccc2OC)nc2c(N)nc(F)nc21 | -0.521544 |
DILLTQSPVILSVSPGERVSFSCRASQSIGTNIHWYQQRTNGSPRLLIKYASESISGIPSRFSGSGSGTDFTLSINSVESEDIADYYCQQNNNWPTTFGAGTKLELKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGA | 5ivz | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)CNC1=O)O2)CCC(=O)N)Cc1ccccc1)CC(=O)O)CC(C)C)[C@H](O)C | 50 | 4.30103 | CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2ON2C(=O)CNC(=O)[C@H](CCCC[NH3+])NC1=O | -1.106261 |
GPKWERTNLTYRIRNYTPQLSEAEVERAIKDAFELWSVASPLIFTGISQGEADINIAFYQRDHGDGSPFDGPNGILAHAFQPGQGIGGDAHFDAEETWTNTSANYNLFLVAAHEFGHSLGLAHSSDPGALMYPNYAFRETSNYSLPQDDIDGIQAIYG | 1mnc | CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C | 0.000046 | 10.337242 | CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C | 2.143161 |
ELPEDPRWELPRDRLVLGKPLGEGFGQVVLAEAIGLDKDKPNRVTKVAVKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASKGNLREYLQARRPPYNPSHNPEEQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAARNVLVTEDNVMKIADFGLPVKWMAPEALFDRIYTHQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTSNQE | 5ur1 | COc1cc(OC)c(c(c1Cl)N1Cc2cnc(nc2N(C1=O)C1CCN(CC1)C(=O)C)Nc1ccccc1)Cl | 0.00106 | 8.974694 | COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccccc4)nc3N(C3CCN(C(C)=O)CC3)C2=O)c1Cl | 1.409672 |
ILPDSVDWREKGCVTEVKYQGSCGASWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHCGIASFPSYPEILQG | 5qc4 | O[C@@H](Cn1nc(c2c1CCN(C2)C(=O)C)c1ccc(c(c1)SCC(=O)N1CCCC1)C(F)(F)F)C[N@@H+]1CC[C@@H](CC1)C(O)(C)C | 0.15 | 6.823909 | CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCCC4)c3)nn2C[C@H](O)C[N@H+]2CC[C@@H](C(C)(C)O)CC2)C1 | 0.251858 |
SEDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFH | 6qyp | CCc1sc2c(c1c1cc(N3CC[N@H+](CC3)C)c(c(c1C)Cl)O)c(ncn2)O[C@@H](C(=O)O)Cc1ccccc1 | 0.07 | 7.154902 | CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(=O)O)c2c1-c1cc(N2CC[NH+](C)CC2)c(O)c(Cl)c1C | 0.430039 |
VKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPEEIRVSINEKCGKEFSEF | 1szm | C[N@H+]1CCC[C@H]1CCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)C1=c2ccccc2=NC1 | 2.94 | 5.531652 | C[N@H+]1CCC[C@H]1CCn1cc(C2=C(C3=c4ccccc4=NC3)C(=O)NC2=O)c2ccccc21 | -0.443791 |
SLIVTTILEEPYVLFKKSDKPLYGNDRFEGYCIDLLRELSTILGFTYEIRLVEDGKYGAQDDVNGQWNGMVRELIDHKADLAVAPLAITYVREKVIDFSKPFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVEDGATMTFFKKSKISTYDKMWAFMSSRRQSVLVKSNEEGIQRVLTSDYAFLMESTTIEFVTQRNCNLTQIGGLIDSKGYGVGTPMGSPYRKKITIAILQLQEEGKLHMMKEKWW | 2xxy | OC(=O)C[C@H]1[C@H](C[NH2+][C@@H]1C(=O)O)C(C)C | 0.0129 | 7.88941 | CC(C)[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)O | 0.825441 |
AEAKRLEREQKLKLYQSATQAVFQKRQAGELDESVLELTSQILGANPDFATLWNCRREVLQHLETEKSPEESAALVKAELGFLESCLRVNPKSYGTWHHRCWLLSRLPEPNWARELELCARFLEADERNFHCWDYRRFVAAQAAVAPAEELAFTDSLITRNFSNYSSWHYRSCLLPQLHPQPLPENVLLKELELVQNAFFTDPNDQSAWFYHRWLLGAGRCELSVEKSTVLQSELESCKELQELEPENKWCLLTIILLMRALDPLLYEKETLQYFSTLKAVDPMRAAYLDDLRSKFLLENSVLKMEYA | 3hxb | O=C(N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)Cc1ccccc1)Cc1ccc(cc1)O)OCc1ccccc1 | 4.1 | 5.387216 | O=C(N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)OCc1ccccc1 | -0.521544 |
EKNVKEITDATKEPYNSVVAFVGGTGVVVGKNTIVTNKHIAKSNDIFKNRVSAHHSSKGKGGGNYDVKDIVEYPGKEDLAIVHVHETSTEGLNFNKNVSYTKFADGAKVKDRISVIGYPKGAQTKYKMFESTGTINHISGTFMEFDAYAQPGNSGSPVLNSKHELIGILYAGSGKDSEKNFGVYFTPQLKEFIQNNIEK | 4mvn | O=C(N[C@@H]([P@H](=O)O)Cc1ccccc1)OCc1ccccc1 | 3.5 | 5.455932 | O=C(N[C@H](Cc1ccccc1)[P@H](=O)O)OCc1ccccc1 | -0.484553 |
VNYCRLPCRGDNYHVGCGEPAYAQECGQSPRTRELLKEHRNEILSKINDVRDHVAKGSWGLPVAARMKVVVWDAELAGLAKRHTKGCVGETHACRNTERFWLPGQLNFKYSGDKLPRIKELIDDAVKKGHLQKHNITREIIENYRENGPNGDVKELALAISDRVTAVGCGLTTWEDGAKARALLTCNFSSQNTRGRPVYKIGNSPGEKCIEKDETYKNLCSATEPIDPNKSN | 3u3u | CCCCC/C=C\C/C=C\C=C\C=C\C[C@H](CCCC(=O)O)O | 0.1333 | 6.87517 | CCCCC/C=C\C/C=C\C=C\C=C\C[C@@H](O)CCCC(=O)O | 0.279453 |
KSKLAKPIQDLIKMIFDVESMKKAMVEFEIDLQKMPLGKLSKRQIQSAYSILNEVQQAVSDGGSESQILDLSNRFYTLIPHDFGMKKPPLLSNLEYIQAKVQMLDNLLDIEVAYSLLRGGNEDGDKDPIDINYEKLRTDIKVVDKDSEEAKIIKQYVKNTHAATHNAYDLKVVEIFRIEREGESQRYKPFKQLHNRQLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQADPIGLILLGEVALGNMYELKNASHITKLPKGKHSVKGLGKTAPDPTATTTLDGVEVPLGNGISTGIND... | 4pax | Cc1nc2c(O)cccc2c(=O)[nH]1 | 0.4 | 6.39794 | Cc1nc2c(O)cccc2c(=O)[nH]1 | 0.02255 |
NIKTMIPGVPQIDAESYILIDYNSGKVLAEQNADVRRDPASLTKMMTSYVIGQAMKAGKFKETDLVTIGNMFLKPGMQVPVSQLIRGINLQSGNDACVAMADFAAGSQDAFVGLMNSYVNALGLKNTHFQTVHGLDADGQYSSARDMALIGQALIRDVPNEYSIYKEKEFTFNGIRQLNRNGLLWDNSLNVDGIKTGHTDKAGYNLVASATEGQMRLISAVMGGRTFKGREAESKKLLTWGFRFFETVNPLKVGKEFASEPVWFGDSDRASLGVDKDVYLTIPRGRMKDLKASYVLNSSELHAPLQKNQVVGTINFQLDG... | 5j8x | [NH3+]Cc1ccc(cc1)C(=O)N[C@H]1Cc2cccc(c2OB1O)C(=O)O | 0.0016 | 8.79588 | [NH3+]Cc1ccc(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)cc1 | 1.313413 |
XMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHL | 5a14 | C[N@@H+]1CC[N@H+](CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)Nc1ccc(cc1)Oc1ccnc(n1)N | 0.05 | 7.30103 | C[N@H+]1CC[N@H+](Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(N)n4)cc3)cc2C(F)(F)F)CC1 | 0.508703 |
MNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEECLVR | 5c7c | Clc1ccc2c(c1)N(CC2(C)C)C(=O)C[N@@H+]1CC[NH2+][C@@H](C1)C | 5.5 | 5.259637 | C[C@@H]1C[N@H+](CC(=O)N2CC(C)(C)c3ccc(Cl)cc32)CC[NH2+]1 | -0.590222 |
VTNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMDMGTIKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKIFLQKVASMPQEE | 4a9i | CC(=O)c1cc(c2n1cccc2)c1ccccn1 | 12.6 | 4.89963 | CC(=O)c1cc(-c2ccccn2)c2ccccn12 | -0.784022 |
PPRPSSGELWGIHLMPPRILVECLLPNGMIVTLECLREATLITIKHELFKEARKYPLHQLLQDESSYIFVSVTQEAEREEFFDETRRLCDLRLFQPFLKVIEPVGNREEKILNREIGFAIGMPVCEFDMVKDPEVQDFRRNILNVCKEAVDLRDLNSPHSRAMYVYPPNVESSPELPKHIYNKLDKGQIIVVIWVIVSPNNDKQKYTLKINHDCVPEQVIAEAIRKKEQLKLCVLEYQGKYILKVCGCDEYFLEKYPLSQYKYIRSCIMLGRMPNLMLMAKESLYSQLPMDCFTMPSYSRRISTSTKSLWVINSALRIKI... | 5ukj | C[C@@H]1Cn2ncc(c2CN1c1ccnc2c1cc[nH]2)c1ccc(cc1)S(=O)(=O)N(C)C | 0.069 | 7.161151 | C[C@@H]1Cn2ncc(-c3ccc(S(=O)(=O)N(C)C)cc3)c2CN1c1ccnc2[nH]ccc12 | 0.433403 |
PVATNGERFPWQELRLPSVVIPLHYDLFVHPNLTSLDFVASEKIEVLVSNATQFIILHSKDLEITNATLQSEEDSRYMKPGKELKVLSYPAHEQIALLVPEKLTPHLKYYVAMDFQAKLGDGFEGFYKSTYRTLGGETRILAVTDFEPTQARMAFPCFDEPLFKANFSIKIRRESRHIALSNMPKVKTIELEGGLLEDHFETTVKMSTYLVAYIVCDFHSLSGFTSSGVKVSIYASPDKRNQTHYALQASLKLLDFYEKYFDIYYPLSKLDLIAIPDFAPGAMENWGLITYRETSLLFDPKTSSASDKLWVTRVIAHELA... | 5ab0 | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCC[NH3+])Cc1ccccc1)CO)Cc1ccccc1)C)CC1=NC=NC1)CC1=NC=NC1)NC(=O)[C@@H](C[P@@](=O)([C@H](CCc1ccccc1)[NH3+])O)CC(C)C | 0.026 | 7.585027 | CC(C)C[C@H](C[P@](=O)(O)[C@@H]([NH3+])CCc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(N)=O | 0.661584 |
MRVIFSEDHKLRNAKTELYGGELVPPFEAPFRAEWILAAVKEAGFDDVVAPARHGLETVLKVHDAGYLNFLETAWDRWKAAGYKGEAIATSFPVRRTSPRIPTDIEGQIGYYCNAAETAISPGTWEAALSSMASAIDGADLIAAGHKAAFSLCRPPGHHAGIDMFGGYCFINNAAVAAQRLLDKGAKKIAILDVDFHHGNGTQDIFYERGDVFFASLHGDPAEAFPHFLGYAEETGKGAGAGTTANYPMGRGTPYSVWGEALTDSLKRIAAFGAEAIVVSLGVDTFEQDPISFFKLTSPDYITMGRTIAASGVPLLVVME... | 4zuq | ONC(=O)CCCCC[NH3+] | 0.13 | 6.886056 | [NH3+]CCCCCC(=O)NO | 0.285314 |
DNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLASFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQHPYINVWYREHTIE... | 2p33 | CCNC(=O)N1CCC(CC1)Nc1ncc(c(n1)C1=c2ccccc2=NC1)Cl | 0.057 | 7.244125 | CCNC(=O)N1CCC(Nc2ncc(Cl)c(C3=c4ccccc4=NC3)n2)CC1 | 0.47807 |
GQLIDGVWHDTWYDTKSTGGKFQRSASAFRNWLTADGAPGPTGTGGFIAEKDRYHLYVSLACPWAHRTLIMRKLKGLEPFISVSVVNPLMLENGWTFDDSFPGATGDTLYQNEFLYQLYLHADPHYSGRVTVPVLWDKKNHTIVSNESAEIIRMFNTAFDALGAKAGDYYPPALQTKIDELNGWIYDTVNNGVYKAGFATSQEAYDEAVAKVFESLARLEQILGQHRYLTGNQLTEADIRLWTTLVRFDPVYVTHFKCDKHRISDYLNLYGFLRDIYQMPGIAETVNFDHIRNHYFRSHKTINPTGIISIGPWQDLDEPH... | 4g0k | O=C(N[C@H]([C@@H]([NH2+]CC(=O)O)O)CSC1=C(C)C(=O)c2c(C1=O)cccc2)CC[C@@H](C(=O)O)[NH3+] | 4.3 | 5.366531 | CC1=C(SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)O)[C@H](O)[NH2+]CC(=O)O)C(=O)c2ccccc2C1=O | -0.532679 |
EVQLQQSGTVLARPGASVKMSCKASGYTFTNYWMHWIKQRPGQGLEWIGTIYPGNSDTTYSQKFKGKAKLTAVTSTSTAYMELSSLTNEDSAVYYCSRRNYGSSYAMDYWGQGTSVTVSSAKTTPPSVYPLAPGSNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPRD | 6kdi | OC[C@H]1O[C@@H]2C[C@@H]1O[P@](=O)(O)OC[C@H]1O[C@@H](n3c(=O)nc([C@@H]4N2C(=O)NC(=O)[C@]4(C)O)c(C)c3)C[C@@H]1O | 0.19 | 6.721246 | Cc1cn2c(=O)nc1[C@@H]1N(C(=O)NC(=O)[C@]1(C)O)[C@H]1C[C@H](O[P@](=O)(O)OC[C@H]3O[C@@H]2C[C@@H]3O)[C@@H](CO)O1 | 0.196593 |
AGLVPRGSHMKILVIQGPNLNMLGHRDPRLYGMVTLDQIHEIMQTFVKQGNLDVELEFFQTNFEGEIIDKIQESVGSEYEGIIINPGAFSHTSIAIADAIMLAGKPVIEVHLTNIQAREEFRKNSYTGAACGGVIMGFGPLGYNMALMAMVNILAEMKAFQEAQKNNP | 2c4w | O=c1c2cc(ccc2oc2c1cccc2)S(=O)(=O)Nc1nnn[nH]1 | 20 | 4.69897 | O=c1c2ccccc2oc2ccc(S(=O)(=O)Nc3nnn[nH]3)cc12 | -0.892042 |
TVAYIAIGSNLASPLEQVNAALKALGDIPESHILTVSSFYRTPPPDYLNAAVALETSLAPEELLNHTQRIELQQGRGGPRTLDLDIMLFGNEVINTERLTVPHYDMKNRGFMLWPLFEIAPELVFPDGEMLRQILHTRAFDKLNKW | 1ru2 | O[C@@H]1[C@@H](CO[P@](=O)(C[P@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 0.32 | 6.49485 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)C[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | 0.074719 |
STAVLNCLKNLDLWCFDVFSLNQAADDHALRTIVFELLTRHNLISRFKIPTVFLMSFLDALETGYGKYKNPYHNQIHAADVTQTVHCFLLRTGMVHCLSEIELLAIIFAAAIHDYEHTGTTNSFHIQTKSECAIVYNDRSVLENHHISSVFRLMQDDEMNIFINLTKDEFVELRALVIEMVLATDMSCHFQQVKTMKTALQQLERIDKPKALSLLLHAADISHPTKQWLVHSRWTKALMEEFFRQGDKEAELGLPFSPLCDRTSTLVAQSQIGFIDFIVEPTFSVLTDVAEKSVQPPDVVSFRSTWVKRIQENKQKWKER... | 4npv | CCC(Nc1ncnc2c1cc(OC)c(c2OC)OC)CC | 0.035 | 7.455932 | CCC(CC)Nc1ncnc2c(OC)c(OC)c(OC)cc12 | 0.59209 |
MPMQMFMQVYDEIQMFLLEELELKFDMDPNRVRYLRKMMDTTCLGGKYNRGLTVIDVAESLLSLDGARRKRVLHDACVCGWMIEFLQAHYLVEDDIMDNSVTRRGKPCWYRHPDVTVQCAINDGLLLKSWTHMMAMHFFADRPFLQDLLCRFNRVDYTTAVGQLYDVTSMFDSNKLDPDVSQPTTTDFAEFTLSNYKRIVKYKTAYYTYLLPLVMGLIVSEALPTVDMGVTEELAMLMGEYFQVQDDVMDCFTPPERLGKVGTDIQDAKCSWLAVTFLAKASSAQVAEFKANYGSGDSEKVATVRRLYEEADLQGDYVAY... | 4rxe | Cc1cccnc1NC(P(=O)(O)O)P(=O)(O)O | 0.23 | 6.638272 | Cc1cccnc1NC(P(=O)(O)O)P(=O)(O)O | 0.151926 |
QTGGSFDQQGVFVKGYAMLGVTDEGESGFYRTTFNCNELPTDECLWAWQKNQDIPQLTSISWSPSSQRTEWVYVRLGYDITQYNFFLDQTEGMTDAETLRQRAEIRFLRALHYWYFLDLFGKAPFKEHFSNDLPVEKKGTELYTYIQNELNEIEADMYEPRQAPFGRADKAANWLLRARLYLNAGVYTGQTDYAKAEEYASKVIGSAYKLCTNYSELFMADNDENENAMQEIILPIRQDGVKTRNYGGSTYLVCGTRVAGMPRMGTTNGWSCIFARAAMVQKFFSNLEDVPMLPADVEIPTKGLDTDEQIDAFDAEHGIR... | 3ck8 | OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2O)O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3O)CO | 146 | 3.835647 | OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO | -1.356787 |
IVGGRRARPHAWPFMVSLQLRGGHFCGATLIAPNFVMSAAHCVANVNVRAVRVVLGAHNLSRREPTRQVFAVQRIFENGYDPVNLLNDIVILQLNGSATINANVQVAQLPAQGRRLGNGVQCLAMGWGLLGGIASVLQELNVTVVTSLCRRSNVCTLVRGRQAGVCFGDSGSPLVCNGLIHGIASFVRGGCASGLYPDAFAPVAQFVNWIDSIIQ | 5abw | Clc1cccc(c1)N1C(=O)[C@H](C=C([C@H]1C)c1c(C)noc1C)C(=O)NCc1ccc(cc1)S(=O)(=O)C | 0.017 | 7.769551 | Cc1noc(C)c1C1=C[C@H](C(=O)NCc2ccc(S(C)(=O)=O)cc2)C(=O)N(c2cccc(Cl)c2)[C@@H]1C | 0.760918 |
MTNIQTQLDNLRKTLRQYEYEYHVLDNPSVPDSEYDRLFHQLKALELEHPEFLTSDSPTQRVGAKPLSGFSQIRHEIPMLSLDNAFSDAEFNAFVKRIEDRLILLPKPLTFCCEPKLDGLAVSILYVNGELTQAATRGDGTTGEDITANIRTIRNVPLQLLTDNPPARLEVRGEVFMPHAGFERLNKYALEHNEKTFANPRNAAAGSLRQLDPNITSKRPLVLNAYGIGIAEGVDLPTTHYARLQWLKSIGIPVNPEIRLCNGADEVLGFYRDIQNKRSSLGYDIDGTVLKINDIALQNELGFISKAPRWAIAYKFP | 4uco | NC(=O)c1cc2c(nc1N)nc(nc2C1=NC=CC1)C(C)(C)C | 0.1 | 7 | CC(C)(C)c1nc(C2=NC=CC2)c2cc(C(N)=O)c(N)nc2n1 | 0.346652 |
RSIPLGVIHNSALQVSDVDKLVCRDKLSSTNQLRSVGLNLEGNGVATDVPSATKRWGFRSGVPPKVVNYEAGEWAENCYNLEIKKPDGSECLPAAPDGIRGFPRCRYVHKVSGTGPCAGDFAFHKEGAFFLYDRLASTVIYRGTTFAEGVVAFLILPQSGYYSTTIRYQATGFGTNETEYLFEVDNLTYVQLESRFTPQFLLQLNETIYTSGKRSNTTGKLIWKVNPEIDTWAFWETELSFTVV | 6f6s | C[N@@H+]1[C@@H]2CC[C@H]1C[C@H](C2)OC(c1ccccc1)c1ccccc1 | 1,300 | 2.886057 | C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1)C2 | -1.867972 |
GTYCGAPILGPGSAPKLSTKTKFWRSSTTPLPPGTYEPAYLGGKDPRVKGGPSLQQVMRDQLKPFTEPRGKPPKPSVLEAAKKTIINVLEQTIDPPEKWSFTQACASLDKTTSSGHPHHMRKNDCWNGESFTGKLADQASKANLMFEGGKNMTPVYTGALKDELVKTDKIYGKIKKRLLWGSDLATMIRCARAFGGLMDELKAHCVTLPIRVGMNMNEDGPIIFERHSRYKYHYDADYSRWDSTQQRAVLAAALEIMVKFSSEPHLAQVVAEDLLSPSVVDVGDFKISINEPSGVPCTSQWNSIAHWLLTLCALSEVTNL... | 4lq3 | O=Cc1c(COP(=O)(O)O)c(/N=N/c2cc3c(c(c2)S(=O)(=O)O)cc(cc3S(=O)(=O)O)N(=O)=O)nc(c1O)C | 0.45 | 6.346787 | Cc1nc(/N=N/c2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)c(COP(=O)(O)O)c(C=O)c1O | -0.004986 |
ETRAHAEERLLKKLFSGYNKWSRPVANISDVVLVRFGLSIAQLIDVDEKNQMMTTNVWVKQEWHDYKLRWDPADYENVTSIRIPSELIWRPDIVLYNNADGDFAVTHLTKAHLFHDGRVQWTPPAIYKSSCSIDVTFFPFDQQNCTMKFGSWTYDKAKIDLVNMHSRVDQLDFWESGEWVIVDAVGTYNTRKYECCAEIYPDITYAFVIRRLPLFYTINLIIPCLLISCLTVLVFYLPSECGEKITLCISVLLSLTVFLLLITEIIPSTSLVIPLIGEYLLFTMIFVTLSIVITVFVLNVHHRSPRTHTMPTWVRRVFLD... | 6cnk | C[N@@H+]1CCC[C@H]1c1cccnc1 | 0.017 | 7.769551 | C[N@@H+]1CCC[C@H]1c1cccnc1 | 0.760918 |
SGVEGAAFQSRLPHDRMTSQEAACFPDIISGPQQTQKVFLFIRNRTLQLWLDNPKIQLTFEATLQQLEAPYNSDTVLVHRVHSYLERHGLINFGIYKRIKPLPTKKTGKVIIIGSGVSGLAAARQLQSFGMDVTLLEARDRVGGRVATFRKGNYVADLGAMVVTGLGGNPMAVVSKQVNMELAKIKQKCPLYEANGQAVPKEKDEMVEQEFNRLLEATSYLSHQLDFNVLNNKPVSLGQALEVVIQLQEKHVKDEQIEHWKKIVKTQEELKELLNKMVNLKEKIKELHQQYKEASEVKPPRDITAEFLVKSKHRDLTALC... | 3zmv | OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CC(C)C)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H]1[NH2+]CCC1)CC(C)C | 55 | 4.259637 | CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N[C@H](C(=O)O)C(C)C | -1.128544 |
TATYAQALQSVPETQVSQLDNGLRVASEQSSQPTCTVGVWIDAGSRYESEKNNGAGYFVEHLAFKGTKNRPGNALEKEVESMGAHLNAYSTREHTAYYIKALSKDLPKAVELLADIVQNCSLEDSQIEKERDVILQELQENDTSMRDVVFNYLHATAFQGTPLAQSVEGPSENVRKLSRADLTEYLSRHYKAPRMVLAAAGGLEHRQLLDLAQKHFSGLSGTYDEDAVPTLSPCRFTGSQICHREDGLPLAHVAIAVEGPGWAHPDNVALQVANAIIGHYDCTYGGGAHLSSPLASIAATNKLCQSFQTFNICYADTGLL... | 1sqp | CO[C@H]([C@H](/C(=C\C(=O)N)/OC)C)/C=C/c1csc(n1)c1csc(n1)[C@H](/C=C/C=C/C(C)C)C | 0.0063 | 8.20066 | CO/C(=C/C(N)=O)[C@H](C)[C@H](/C=C/c1csc(-c2csc([C@@H](C)/C=C/C=C/C(C)C)n2)n1)OC | 0.992993 |
QWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAPSSRRTTLAGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSKPS | 5ory | Fc1cc(F)c(c(c1)c1[nH]ncc1)O | 357 | 3.447332 | Oc1c(F)cc(F)cc1-c1ccn[nH]1 | -1.565825 |
MRQLLLISDLDNTWVGDQQALEHLQEYLGDRRGNFYLAYATGRSYHSARELQKQVGLMEPDYWLTAVGSEIYHPEGLDQHWADYLSEHWQRDILQAIADGFEALKPQSPLEQNPWKISYHLDPQACPTVIDQLTEMLKETGIPVQVIFSSGKDVDLLPQRSNKGNATQYLQQHLAMEPSQTLVCGDSGNDIGLFETSARGVIVRNAQPELLHWYDQWGDSRHYRAQSSHAGAILEAIAHFDFLS | 2b1r | 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 | 101,000 | 0.995679 | OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O | -2.885603 |
MTVAYIAIGSNLASPLEQVNAALKALGDIPESHILTVSSFYRTPPLGPQDQPDYLNAAVALETSLAPEELLNHTQRIELQQGRVRKAERWGPRTLDLDIMLFGNEVINTERLTVPHYDMKNRGFMLWPLFEIAPELVFPDGEMLRQILHTRAFDKLNKW | 4m5g | O=C(c1ccccc1)CSc1[nH]c2c(n1)c(=O)[nH]c(n2)N | 9.7 | 5.013228 | Nc1nc2[nH]c(SCC(=O)c3ccccc3)nc2c(=O)[nH]1 | -0.72287 |
DNEIERVFVWDLDETIIIFHSLLTGTFASRYGKDTTTSVRIGLMMEEMIFNLADTHLFFNDLEDCDQIHVDDVSSDDNGQDLSTYNFSADGFHSGVDWMRKLAFRYRRVKEMYNTYKNNVGGLIGTPKRETWLQLRAELEALTDLWLTHSLKALNLINSRPNCVNVLVTTTQLIPALAKVLLYGLGSVFPIENIYSATKTGKESCFERIMQRFGRKAVYVVIGDGVKHNMPFWRISCHADLEALRHALELEYL | 5zma | Fc1cccc(c1)C(=O)N/N=C/c1ccc(o1)Sc1ncccn1 | 3 | 5.522879 | O=C(N/N=C/c1ccc(Sc2ncccn2)o1)c1cccc(F)c1 | -0.448514 |
DTLEGSMAQLKKGLESGTVLIQFEQLYRKKPGLAITFAKLPQNLDKNRYKDVLPYDTTRVLLQGNEDYINASYVNMEIPAANLVNKYIATQGPLPHTCAQFWQVVWDQKLSLIVMLTTLTERGRTKCHQYWPDPPDVMNHGGFHIQCQSEDCTIAYVSREMLVTNTQTGEEHTVTHLQYVAWPAHGVPDDSSDFLEFVNYVRSLRVDSEPVLVHSSAGIGRTGVLVTMETAMCLTERNLPIYPLDIVRKMRDQRAMMVQTSSQYKFVCEAILRVYEEGLV | 4rh5 | OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CO)Cc1ccc(cc1)OP(=O)(O)O)C)NC(=O)[C@H](Cc1ccccc1)[NH3+] | 0.1273 | 6.895172 | C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O | 0.290221 |
MKQQEVRQRAFAMPLTSPAFPPGPYRFVNREYMIITYRTDPAAIEAVLPEPLQMAEPVVRYEFIRMPDSTGFGDYSESGQVIPVTFRGERGSYTLAMFLDDQPPLAGGRELWGFPKKAGKPRLEVHQDTLVGSLDFGPVRIATGTMGYKYEALDRSALLASLAEPNFLLKIIPHVDGSPRICELVRYHTTDVAIKGAWSAPGSLELHPHALAPVAALPVLEVLSARHFVCDLTLDLGTVVFDYL | 3bh3 | CCCC(=O)C | 0.7 | 6.154902 | CCCC(C)=O | -0.108282 |
AMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDFGLKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSE | 6e3n | O=C1C=C(N=C([C@H]1O)C(=O)O)c1ccccc1C | 0.002 | 8.69897 | Cc1ccccc1C1=CC(=O)[C@H](O)C(C(=O)O)=N1 | 1.261244 |
FRTFPGIPKWRKTHLTYRIVNYTPDLPKDAVDSAVEKALKVWEEVTPLTFSRLYEGEADIMISFAVREHGDFYPFDGPGNVLAHAYAPGPGINGDAHFDDDEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLYHSLTDLTRFRLSQDDINGIQSLYGPPP | 1g4k | O=C1NC(=O)C(C(=O)N1)(C)c1ccc(cc1)Oc1ccccc1 | 2 | 5.69897 | CC1(c2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)NC1=O | -0.35372 |
GPAIPIKHFPKHVADLHASSGFTEEFEEVQSCTVDLGITADSSNHPDNKHKNRYINIVAYDHSRVKLAQLAEKDGKLTDYINANYVDGYNRPKAYIAAQGPLKSTAEDFWRMIWEHNVEVIVMITNLVEKGRRKCDQYWPADGSEEYGNFLVTQKSVQVLAYYTVRNFTLRNTKIRVVTQYHYTQWPDMGVPEYSLPVLTFVRKAAYAKRHAVGPVVVHCSAGVGRTGTYIVLDSMLQQIQHEGTVNIFGFLKHIRSQRNYLVQTEEQYVFIHDTLVEAILS | 5h08 | CCOc1ccc(cc1CSc1ccsc1C(=O)NS(=O)(=O)c1ccccc1)C(F)(F)F | 1.1 | 5.958607 | CCOc1ccc(C(F)(F)F)cc1CSc1ccsc1C(=O)NS(=O)(=O)c1ccccc1 | -0.213952 |
QSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTLDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKKKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDFGIANQMQPDGTVNYMPPEAIKDMKISPKSDVWSLGCILYYMTYGKTPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQIQ | 5eh0 | COc1cc(ccc1Nc1ncc2c(n1)c(ncc2)NCC(C)(C)C)c1cnn(c1)C | 0.018 | 7.744728 | COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1 | 0.747555 |
MELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEAFSAEENFLILTEMATNHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSGHSDLLEARIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHHHAEMLMSWRVNDHKFTPLLCEIWDV | 5q0n | O=C([C@@H](n1c(nc2c1cc(F)c(c2)F)c1ccc(cc1)Cl)C1CCCCC1)Nc1ccc(cc1Cl)C(=O)O | 0.0087 | 8.060481 | O=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(Cl)c1 | 0.917532 |
GQDRSEATLIKRFKGEGVRYKAKLIGIDEVSAARGDKLCQDSMMKLKGVVAGARSKGEHKQKIFLTISFGGIKIFDEKTGALQHHHAVHEISYIAKDITDHRAFGYVCGKEGNHRFVAIKTAQAAEPVILDLRDLFQLIYELKQREELEKKA | 1ntv | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N)[NH3+])Cc1ccccc1)CC(=O)O)CC(=O)N)Cc1ccc(cc1)O)CCCNC(=N)N | 1.5 | 5.823909 | CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C(=O)O)[C@@H](C)O | -0.286463 |
KIPRGNGPYSVGCTDLMFDHTNKGTFLRLYYPSQDNDRLDTLWIPNKEYFWGLSKFLGTHWLMGNILRLLFGSMTTPANWNSPLRPGEKYPLVVFSHGLGAFRTLYSAIGIDLASHGFIVAAVEHRDRSASATYYFKDQSAAEIGDKSWLYLRTLKQEEETHIRNEQVRQRAKECSQALSLILDIDHGKPVKNALDLKFDMEQLKDSIDREKIAVIGHSFGGATVIQTLSEDQRFRCGIALDAWMFPLGDEVYSRIPQPLFFINSEYFQYPANIIKMKKCYSPDKERKMITIRGSVHQNFADFTFATGKIIGHMLKLKGD... | 5lp1 | CC[NH+](CCN(C(=O)Cn1c(SCc2ccc(cc2)F)nc(=O)c2c1CCC2)C[C@]12C[C@](C1)(C2)c1ccc(cc1)C(F)(F)F)CC | 0.000398 | 9.400117 | CC[NH+](CC)CCN(C[C@]12C[C@](c3ccc(C(F)(F)F)cc3)(C1)C2)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2 | 1.638687 |
KPTKVTLVKSAKNEEYGLRLASHIFVKEISQDSLAARDGNIQEGDVVLKINGTVTENMSLTDAKTLIERSKGKLKMVVQR | 3cyy | CC[C@@H]([C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)[NH3+])CCCNC(=N)N)CC(=O)O)CC(=O)O)CC(C)C)CCC(=O)O)C | 16.799999 | 4.774691 | CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)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]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)O | -0.85128 |
EMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNLNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTDLKICDFGLARVADPDHDHTGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFD... | 5nhf | O=C1N(CCc2c1cc([nH]2)c1ccnc(n1)NC1CCOCC1)Cc1ccccc1 | 0.00032 | 9.49485 | O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)[nH]c2CCN1Cc1ccccc1 | 1.689683 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | 3qts | COc1cccc(c1)[C@H](c1sc(nc1N)Nc1ccccc1)O | 3.1 | 5.508638 | COc1cccc([C@@H](O)c2sc(Nc3ccccc3)nc2N)c1 | -0.45618 |
SPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKD... | 1tkx | Fc1ccc2c(c1)c(OC#CC1CC1)c(c(=O)[nH]2)C(C)C | 0.029 | 7.537602 | CC(C)c1c(OC#CC2CC2)c2cc(F)ccc2[nH]c1=O | 0.636055 |
DTPANCTYLDLLGTWVFQVGSSGSQRDVNCSVMGPQEKKVVVYLQKLDTAYDDLGNSGHFTIIYNQGFEIVLNDYKWFAFFKYKEEGSKVTTYCNETMTGWVHDVLGRNWACFTGKKV | 6ic7 | N#C[C@@]1(NC(=O)C2([NH3+])CCCCC2)C[C@@H]1c1ccc(cc1)c1ccc(cc1)S(=O)(=O)N1CC[N@H+](CC1)C | 0.078 | 7.107905 | C[NH+]1CCN(S(=O)(=O)c2ccc(-c3ccc([C@H]4C[C@@]4(C#N)NC(=O)C4([NH3+])CCCCC4)cc3)cc2)CC1 | 0.40474 |
MACTIQKAEALDGAHLMQILWYDEEESLYPAVWLRDNCPCSDCYLDSAKARKLLVEALDVNIGIKGLIFDRKKVYITWPDEHYSEFQADWLKKRCFSKQARAKLQRELFFPECQYWGSELQLPTLDFEDVLRYDEHAYKWLSTLKKVGIVRLTGASDKPGEVSKLGKRMGFLYLTFYGHTWQVQDKIDANNVAYTTGKLSFHTDYPALHHPPGVQLLHCIKQTVTGGDSEIVDGFNVCQKLKKNNPQAFQILSSTFVDFTDIGVDYCDFSVQSKHKIIELDDKGQVVRINFNNATRDTIFDVPVERVQPFYAALKEFVDL... | 4bg1 | OC(=O)CCC[N+]1(C)CCCC1 | 0.49 | 6.309804 | C[N+]1(CCCC(=O)O)CCCC1 | -0.024895 |
ITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMSMCTSMLL... | 6dvm | ONC(=O)c1ccc(cc1)CN(C(=O)c1ccc(cc1)N(C)C)CC(=O)Nc1ccc(cc1)C | 0.003 | 8.522879 | Cc1ccc(NC(=O)CN(Cc2ccc(C(=O)NO)cc2)C(=O)c2ccc(N(C)C)cc2)cc1 | 1.16645 |
RSPGVVISDDEPGYDLDLFCIPNHYAEDLERVFIPHGLIMDRTERLARDVMKEMGGHHIVALCVLKGGYKFFADLLDYIKALNRNSDRSIPMTVDFIRLKVIGGDSTLTGKNVLIVEDIIDTGKTMQTLLSLVRQYNPKMVKVASLLVKRTPRSVGYKPDFVGFEIPDKFVVGYALDYNEYFRDLNHVCVISETGKAKYKA | 4ran | N#CCC[N@@H+](CCP(=O)(O)O)CCn1cnc2c1nc(N)[nH]c2=O | 0.07 | 7.154902 | N#CCC[N@H+](CCn1cnc2c(=O)[nH]c(N)nc21)CCP(=O)(O)O | 0.430039 |
ALPTIPYHKLADLRYLSRGASGTVSSARHADWRVQVAVKHILHKARFSYILPILGICNEPFLGIVTEYMPNGSLNELLHRKTEYPDVAWPLRFRILHEIALGVNYLHNMTPPLLHHDLKTQNILLDNEFHVKIADFTIIYMPPENYEPIKHDIYSYAVITWEVLSRKQPFEDVTNPLQIMYSVSQGHRPVINEESLPYDIPHRARMISLIESGWAQNPDERPSFLKCLIELEPVLRTFEEITFLEAVIQLK | 5w5j | Clc1ccccc1NC(=O)c1cnn2c1cccc2 | 1.5 | 5.823909 | O=C(Nc1ccccc1Cl)c1cnn2ccccc12 | -0.286463 |
GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE | 1tyr | C/C(=C\C=C/C(=C\C(=O)O)/C)/C=C/C1=C(C)CCCC1(C)C | 0.1 | 7 | CC1=C(/C=C/C(C)=C/C=C\C(C)=C/C(=O)O)C(C)(C)CCC1 | 0.346652 |
QANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKVDSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGVTCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRER | 2c9t | [NH3+]CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]3N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)C)CC1=CN=C2[C@@H]1C=CC=C2)C(=O)N)CO)CC(=O)O)CCC3 | 0.033 | 7.481486 | C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)C[NH3+])C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC3=CN=C4C=CC=C[C@H]34)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2 | 0.605846 |
EKFAFQAEVNRMMKLIINSLYKNKEIFLRELISNASDALDKIRLISLTDENALAGNEELTVKIKCDKEKNLLHVTDTGVGMTREELVKNLGTIAKSGTSQSTSELIGQFGVGFYSAFLVADKVIVTSKHNNDTQHIWESDSNEFSVIADPRGNTLGRGTTITLVLKEEASDYLELDTIKNLVKKYSQFINFPIYVWSSKTKTVWDWELMN | 5wmt | COC(=O)c1c(O)cc(c(c1CCc1nccn1Cc1ccccc1)Cl)O | 1.38 | 5.860121 | COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccc1 | -0.266969 |
DNVLPVDSDLSPNISTNTSEPNQFVQPAWQIVLWAAAYTVIVVTSVVGNVVVMWIILAHKRMRTVTNYFLVNLAFAEASMAAFNTVVNFTYAVHNEWYYGLFYCKFHNFFPIAAVFASIYSMTAVAFDRYMAIIHPLQPRLSATATKVVICVIWVLALLLAFPQGYYSTTETMPSRVVCMIEWPEHPNKIYEKVYHICVTVLIYFLPLLVIGYAYTVVGITLWASEIPGDSSDRYHEQVSAKRKVVKMMIVVVCTFAICWLPFHIFFLLPYINPDLYLKKFIQQVYLAIMWLAMSSTMYNPIIYCCLNDRFRLGFKHAFR... | 2ksb | [NH3+]CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCSC)CC(C)C)Cc1ccccc1)Cc1ccccc1)CCC(=O)N)CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)[NH3+] | 754 | 3.122629 | CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)O | -1.74062 |
EQQPLTLTAATTRAQELRKQLNQYSHEYYVKDQPSVEDYVYDRLYKELVDIETEFPDLITPDSPTQRVGGKVLSGFEKAPHDIPMYSLNDGFSKEDIFAFDERVRKAIGKPVAYCCELKIDGLAISLRYENGVFVRGATRGDGTVGENITENLRTVRSVPMRLTEPISVEVRGECYMPKQSFVALNEEREENGQDIFANPRNAAAGSLRQLDTKIVAKRNLNTFLYTVADFGPMKAKTQFEALEELSAIGFRTNPERQLCQSIDEVWAYIEEYHEKRSTLPYEIDGIVIKVNEFALQDELGFTVKAPRWAIAYKFPPEEA... | 4lh6 | Brc1cc2c(s1)c(cnc2N)C(=O)N | 77 | 4.113509 | NC(=O)c1cnc(N)c2cc(Br)sc12 | -1.207208 |
EHLSIVTLEEAPFVIVEDVDPLSGTCMRNTVPCRKQIRPENRTEEGGNYIKRCCKGFCIDILKKIAKTVKFTYDLYLVTNGKHGKKINGVWNGMIGEVVTKRAYMAVGSLTINEERSEVVDFSVPFIETGISVMVSRSNGTVAFLEPFSADVWVMMFVMLLIVSAVAVFVFESFTIGKAIWLLWGLVFNNSLPVQNPKGTTSKIMVSVWAFFAVIFLASYTANLAAFMIQRRYVDQVSGLSDKKFQRPNDFSPAFRFGTVPNGSTERNIRNNYLEMHSYMVKFNQRSVQDALLSLKSGKLDAFIYDAAVLNYMAGRDEGC... | 5un1 | C[C@]12[NH2+][C@@H](c3c2cccc3)Cc2c1cccc2 | 1.6 | 5.79588 | C[C@]12[NH2+][C@H](Cc3ccccc31)c1ccccc12 | -0.301551 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTE | 6czv | OC1=CCC(=CN1Cc1ccccc1)c1c(C)noc1C | 0.23 | 6.638272 | Cc1noc(C)c1C1=CN(Cc2ccccc2)C(O)=CC1 | 0.151926 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQ | 2gde | CO[C@@H](C(=O)N[C@@H](C(=O)N1[C@H]2C[C@H](O)[C@H](C[C@H]2C[C@H]1C(=O)NCCC1=CCN(C1)C(=N)N)O)[C@@H](C(C)C)Cl)COS(=O)(=O)O | 0.0057 | 8.244125 | CO[C@H](COS(=O)(=O)O)C(=O)N[C@@H](C(=O)N1[C@H](C(=O)NCCC2=CCN(C(=N)N)C2)C[C@@H]2C[C@H](O)[C@@H](O)C[C@@H]21)[C@H](Cl)C(C)C | 1.016391 |
KEALEIEKNSRKPPPYKHIKANKVIGKVQIQVADLSEIPRCNCKPADENPCGLESECLNRMLQYECHPQVCPAGDRCQNQCFTKRLYPDAEIIKTERRGWGLRTKRSIKKGEFVNEYVGELIDEEECRLRIKRAHENSVTNFYMLTVTKDRIIDAGPKGNYSRFMNHSCNPNCETQKWTVNGDVRVGLFALCDIPAGMELTFNYNLDCLGRTECHCGADNCSGFLG | 6cen | CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)N)CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)C | 3.2 | 5.49485 | CCCC[C@H](NC(=O)[C@@H](NC(=O)CNC(C)=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)CC | -0.463602 |
PAWEIPRESIKLVKKLGAGQFGEVWMGYYNNSTKVAVKTLKPGTMSVQAFLEEANLMKTLQHDKLVRLYAVVTKEEPIYIITEFMAKGSLLDFLKSDEGGKVLLPKLIDFSAQIAEGMAYIERKNYIHRDLRAANVLVSESLMCKIADFGLARVIEGAKFPIKWTAPEAINFGCFTIKSNVWSFGILLYEIVTYGKIPYPGRTNADVMSALSQGYRMPRMENCPDELYDIMKMCWKEKAEERPTFDYLQSVLDDFY | 2zv9 | Clc1ccc(cc1)c1nn(c2c1c(N)ncn2)C(C)(C)C | 0.009 | 8.045757 | CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21 | 0.909606 |
EVQLQQPGAELVRPGGSVKLSCKASGYSFTTYWMNWVKQRPGQGLEWIGMIQPSDSETRLNQKFKDKATLTLDRSSSTVYMQLSSPTSDDSAVYYCARTGRGDAWLTYWGQGTSVTVSSAKTTPPSVYPLAPSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPR | 5eoc | CC[C@@H]([C@@H]1NC(=O)[C@H](CC2=NC=NC2)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)O)[NH3+])CCC(=O)N)CC(C)C)[C@H](CC)C)CC(=O)N)[C@H](O)C)CC1=CN=C2[C@@H]1C=CC=C2)C | 0.0303 | 7.518558 | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=NC=NC2)NC(=O)[C@H](CC2=CN=C3C=CC=C[C@H]23)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])CSSC[C@@H](C(=O)O)NC1=O | 0.625803 |
ASEVPQVVSLDPTSIPIEYNTPIHDIKVQVYDIKGGCNVEEGLTIFLVNNPGKENGPVKISSKVNDKQVSEFLKDENMEKFNVKLGTSKHFYMFNDNKNSVAVGYVGCGSVADLSEADMKRVVLSLVTMLHDNKLSKLTVVFEINVDKNLFRFFLETLFYEYMTDERFKSTDKNVNMEYIKHLGVYINNADTYKEEVEKARVYYFGTYYASQLIAAPSNYCNPVSLSNAAVELAQKLNLEYKILGVKELEELKMGAYLSVGKGSMYPNKFIHLTYKSKGDVKKKIALVGKGITFDSGGYNLKAAPGSMIDLMKFDMSGCA... | 4zx8 | ONC(=O)[C@@H](c1ccc(cc1)Br)NC(=O)OC(C)(C)C | 0.08 | 7.09691 | CC(C)(C)OC(=O)N[C@@H](C(=O)NO)c1ccc(Br)cc1 | 0.398821 |
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