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
|
|---|---|---|---|---|---|
MAVITPQGVTNWTYQELEATHQALTREGYVFVGYHGTNHVAAQTIVNRIAPVEKWGGLYVATHAEVAHGYARIKEGTGEYGLPTRAERDARGVMLRVYIPRASLERFYRTNTPLENAEEHITQVIGHSLPLRNEAFTGPESAGGEDETVIGWDMAIHAVAIPSTIPGNAYEELAIDEEAVAKEQSISTKPPYKERKDEL
|
O=C1NC(=O)c2c3c1cccc3ccc2
| 0.411
| 6.386158
|
O=C1NC(=O)c2cccc3cccc1c23
| -0.076857
|
FAGLPALEKGSVWLVGAGPGDPGLLTLHAANALRQADVIVHDALVNEDCLKLARPGAVLEFAGKRGPSPKQRDISLRLVELARAGNRVLRLKGGDPFVFGRGGEEALTLVEHQVPFRIVPGITAGIGGLAYAGIPVTHREVNHAVTFLTGHDRINWQGIASGSPVIVMYMAMKHIGAITANLIAGGRSPDEPVAFVCNAATPQQAVLETTLARAEADVAAAGLEPPAIVVVGEVVRLRAALDWIGALDGRKLAADP
|
OC(=O)[C@H](CCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[NH3+]
| 0.32
| 6.49485
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)O)[C@@H](O)[C@H]1O
| -0.007177
|
PKQIERYSRFSPSPLSIKQFLDFGRDNACEKTSYMFLRKELPVRLANTMREVNLLPDNLLNRPSVGLVQSWYMQSFLELLEYENKSPEDPQVLDNFLQVLIKVRNRHNDVVPTMAQGVIEYKEKFGFDPFISTNIQYFLDRFYTNRISFRMLINQHTLLFGTNPVHPKHIGSIDPTCNVADVVKDAYETAKMLCEQYYLVAPELEVEEFNAKAPDKPIQVVYVPSHLFHMLFELFKNSMRATVELYEDRKEGYPAVKTLVTLGKEDLSIKISDLGGGVPLRKIDRLFNYMYSGYGLPISRLYARYFQGDLKLYSMEGVGTDAVIYLKALSSESFERLPVFNKSAWRHYKTTPEADDWSNPSSEPRDASK
|
C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=O)Cc2c(C(=O)O1)c(O)cc(c2Cl)O
| 400
| 3.39794
|
C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
| -1.992541
|
DVYAQEKQDFVQHFSQIVRVLTEDEMGHPEIGDAIARLKEVLEYNAIGGKYNRGLTVVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSSLTRRGQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIELFLQSSYQTEIGQTLDLLTAPQGNVDLVRFTEKRYKSIVKYKTAFYSFYLPIAAAMYMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKIGTDIQDNKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEELDLPAVFLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIYKRRK
|
O=C1C=CC(=O)C(=C1)C[C@@]1(C)[C@H](C)CC[C@]2([C@@H]1CCC[C@H]2C)C
| 1.1
| 5.958607
|
C[C@@H]1CC[C@@]2(C)[C@H](CCC[C@H]2C)[C@@]1(C)CC1=CC(=O)C=CC1=O
| -0.350951
|
MKIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYAYDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSAVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVINAASGRQTVDEALKDAQTGSELYRQSLEIISRYLREQATGAADTAPMGASGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFH
|
CCc1sc2c(c1C1=CC3=CC=NC3=CC1)c(ncn2)O[C@@H](C(=O)O)C
| 2.8
| 5.552842
|
CCc1sc2ncnc(O[C@H](C)C(=O)O)c2c1C1=CC2=CC=NC2=CC1
| -0.611079
|
AMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
|
OC[C@@H](N1CC=C(CC1=O)c1ccnc(n1)Nc1ccnn1C)c1ccc(c(c1)F)Cl
| 0.0775
| 7.110698
|
Cn1nccc1Nc1nccc(C2=CCN([C@H](CO)c3ccc(Cl)c(F)c3)C(=O)C2)n1
| 0.38763
|
SDWSGSVPANAENGKSTGLILKQGDTISVVAHGWVKYGRDNVEWAAPDGPVPNNPQPSSIATLVAKIANKKFAIGNGVLHKTVPVDGELILLFNDVPGTFGDNSGEFQVEVIIESRYSPLK
|
OC[C@H]1O[C@H](OCCNC(=S)Nc2ccc(c(c2)C(=O)O)c2c3-c(cc(=O)cc3)oc3c2ccc(c3)O)[C@@H]([C@H]([C@H]1O)O)O
| 62.700001
| 4.202733
|
O=C(O)c1cc(NC(=S)NCCO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
| -1.476605
|
QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPA
|
OC[C@H]1O[C@@H](NC(=O)COc2ccc(cc2)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O
| 8.25
| 5.083546
|
O=C(COc1ccc(-c2ccccc2)cc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
| -0.911934
|
PSPYVEFDRRQWRALRMSTPLALTEEELVGLRGLGEQIDLLEVEEVYLPLARLIHLQVAARQRLFAATAEFLGEPQQNPDRPVPFIIGVAGSVAVGKSTTARVLQALLARWDHHPRVDLVTTDGFLYPNAELQRRNLMHRKGFPESYNRRALMRFVTSVKSGSDYACAPVYSHLHYDIIPGAEQVVRHPDILILEGLNVLQTGPTLMVSDLFDFSLYVDARIEDIEQWYVSRFLAMRTTAFADPESHFHHYAAFSDSQAVVAAREIWRTINRPNLVENILPTRPRATLVLRKDADHSINRLRLRKL
|
N#Cc1ccc(cc1)c1ccc(cc1C[NH+]1CCN(CC1)c1ccccn1)OCC(=O)O
| 0.12
| 6.920819
|
N#Cc1ccc(-c2ccc(OCC(=O)O)cc2C[NH+]2CCN(c3ccccn3)CC2)cc1
| 0.265902
|
WLLLKLAIVFAVLIAIYGVYLDQKIRSRIDGKVWQLPAAVYGRMVNLEPDMTISKNEMVKLLEATQYRQVSKMTRPGEFTVQANSIEMIRRPFDFPDSKEGQVRARLTFDGDHLATIVNMENNRQFGFFRLDPRLITMISSPNGEQRLFVPRSGFPDLLVDTLLATEDRHFYEHDGISLYSIGRAVLANLTAGRTVQGASTLTQQLVKNLFLSSERSYWRKANEAYMALIMDARYSKDRILELYMNEVYLGQSGDNEIRGFPLASLYYFGRPVEELSLDQQALLVGMVKGASIYNPWRNPKLALERRNLVLRLLQQQQIIDQELYDMLSARPLGVQPRGGVISPQPAFMQLVRQELQAKLGDKVKDLSGVKIFTTFDSVAQDAAEKAAVEGIPALKKQRKLSDLETAIVVVDRFSGEVRAMVGGSEPQFAGYNRAMQARRSIGSLAKPATYLTALSQPKIYRLNTWIADAPIALRQPNGQVWSPQNDDRRYSESGRVMLVDALTRSMNVPTVNLGMALGLPAVTETWIKLGVPKDQLHPVPAMLLGALNLTPIEVAQAFQTIASGGNRAPLSALRSVIAEDGKVLYQSFPQAERAVPAQAAYLTLWTMQQVVQRGTGRQLGAKYPNLHLAGKTGTTNNNVDTWFAGIDGSTVTITWVGRDNNQPTKLYGASGAMSIYQRYLANQTPTPLNLVPPEDIADMGVDYDGNFVCSGGMRILPVWTSDPQSLCQQSEM
|
O=C[C@H]([C@@H](NS(=O)(=O)O)C)NC(=O)/C(=N\OC(C(=O)O)(C)C)/c1csc(n1)N
| 98.5
| 4.006564
|
C[C@H](NS(=O)(=O)O)[C@@H](C=O)NC(=O)/C(=N\OC(C)(C)C(=O)O)c1csc(N)n1
| -1.602365
|
LPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHCGIASFPSYPEI
|
N=C[C@@H](NC(=O)[C@@H](NC(=O)N1CCOCC1)CC(C)C)COCc1ccccc1
| 0.0003
| 9.522879
|
CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C=N)COCc1ccccc1
| 1.934028
|
GTVNWSVEDIVKGINSNNLESQLQATQAARKLLSREKQPPIDNIIRAGLIPKFVSFLGKTDCSPIQFESAWALTNIASGTSEQTKAVVDGGAIPAFISLLASPHAHISEQAVWALGNIAGDGSAFRDLVIKHGAIDPLLALLAVPDLSTLACGYLRNLTWTLSNLCRNKNPAPPLDAVEQILPTLVRLLHHNDPEVLADSCWAISYLTDGPNERIEMVVKKGVVPQLVKLLGATELPIVTPALRAIGNIVTGTDEQTQKVIDAGALAVFPSLLTNPKTNIQKEATWTMSNITAGRQDQIQQVVNHGLVPFLVGVLSKADFKTQKEAAWAITNYTSGGTVEQIVYLVHCGIIEPLMNLLSAKDTKIIQVILDAISNIFQAAEKLGETEKLSIMIEECGGLDKIEALQRHENESVYKASLNLIEKYFS
|
CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CCCC[NH3+])NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)[NH3+])C)CCCC[NH3+])CCCC[NH3+]
| 0.175
| 6.756962
|
CSCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C(=O)O)C(C)C
| 0.160857
|
TLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIR
|
CC(=O)N1CCC(CC1)c1nc2ccccc2nc1OC1CN(C1)c1ccc2c(n1)cccc2
| 0.0026
| 8.585027
|
CC(=O)N1CCC(c2nc3ccccc3nc2OC2CN(c3ccc4ccccc4n3)C2)CC1
| 1.332791
|
PGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
|
CC[C@@H](Nc1cc(cc(n1)S(=O)(=O)C)C(=O)N[C@H]([C@@H]([C@@H]1[NH2+]CCC1)O)Cc1ccccc1)C
| 0.005
| 8.30103
|
CC[C@H](C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@H]2CCC[NH2+]2)cc(S(C)(=O)=O)n1
| 1.150727
|
AVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL
|
Ic1ccc2c(c1)C[NH2+]CC2
| 0.37
| 6.431798
|
Ic1ccc2c(c1)C[NH2+]CC2
| -0.047598
|
XMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
|
C[NH+](C[C@H](COc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1)Br)O)C
| 28
| 4.552842
|
C[NH+](C)C[C@@H](O)COc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1
| -1.252157
|
GPLGSMKDILSNYSNLIYLNKYVKEKDKYINDYRIIRTLNQGKFNKIILCEKDNKFYALKKYEKSLLEKKRDFTKSNNDKISIKSKYDDFKNELQIITDIKNEYCLTCEGIITNYDEVYIIYEYMENDSILKFDEYFFVLDKNYTCFIPIQVIKCIIKSVLNSFSYIHNEKNICHRDVKPSNILMDKNGRVKLSDFGESEYMVDKKIKGSRGTYEFMPPEFFSNESSYNGAKVDIWSLGICLYVMFYNVVPFSLKISLVELFNNIRTKNIEYPLDRNHFLYPLTNFLSNEDIDFLKLFLRKNPAERITSEDALKHEWLADTNIEDLREFSKELYKKRKKL
|
OC[C@H](C(C)C)Nc1ccc2n(n1)c(cn2)c1ccc(cc1)C#N
| 6.3
| 5.200659
|
CC(C)[C@@H](CO)Nc1ccc2ncc(-c3ccc(C#N)cc3)n2n1
| -0.836855
|
VKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC
|
[NH3+]CCCC[C@@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)[NH3+])CC(=O)N)CS)C)CCCNC(=N)N)CO)CCC(=O)O
| 0.075
| 7.124939
|
CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)O
| 0.396759
|
TLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDAR
|
Brc1cc(cc(c1O)C[NH2+]CCCc1ccccc1)C(C)(C)C
| 0.244
| 6.61261
|
CC(C)(C)c1cc(Br)c(O)c(C[NH2+]CCCc2ccccc2)c1
| 0.068316
|
GEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGRAKLVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYDMDDVVDADEYLIP
|
NC(=O)[C@]1(C)CCN(C1)c1nccc(n1)Nc1ncc2c(c1)n(C(C)C)c(n2)C
| 0.124
| 6.906579
|
Cc1nc2cnc(Nc3ccnc(N4CC[C@@](C)(C(N)=O)C4)n3)cc2n1C(C)C
| 0.256773
|
TAPKVLFTGVVDARGERAVLALGGSLAGSAAEASHLVTDRIRRTVKFLCALGRGIPILSLDWLHQSRKAGFFLPPDEYVVTDPEQEKNFGFSLQDALSRARERRLLEGYEIYVTPGVQPPPPQMGEIISCCGGTYLPSMPRSYKPQRVVITCPQDFPHCSIPLRVGLPLLSPEFLLDGVLKQEAKPEAFVLSP
|
OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@H](COP(=O)(O)O)[NH3+])CCC(=O)N
| 14
| 4.853872
|
NC(=O)CC[C@H](NC(=O)[C@@H]([NH3+])COP(=O)(O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
| -1.059173
|
AKDAWEIPRESLRVKLGQGCGEVWMGTWNGTTRVAIKTFLQAQVMKKLRHEKLVQLYAVVSEPIYIVTEYMSKGCLLDFLKGEMGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGENL
|
CCC(=O)Nc1ccc2c(c1)c(ncn2)Nc1cccc(c1)Br
| 0.073
| 7.136677
|
CCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
| 0.404285
|
MDTSKLKPNDPRVKYETKQIRGKTYSYILGEPAGPKLETVVLVHGWPDMAFGWRHQIPYLMSLGFQVVAPNMLGYAGTDAPRDLSQFTLKSVSADIAELARSFVGQDGQIVLGGHDWGGAVVWRTAYYHPELVKAVFSVCTPLHPLSAEYKPLEDIVAAGHMLNFKYQLQLKGPDVEARIQGKDMLRRFFRAMFGGRGPNGEAGFSTSDGVHFDVLDKIGAPPLLDEQELEYYVEQYALQEAPELRGPLNWYRTRELNAKDEMDRAKNGPPLRFEMPALFVAASKDNALPPAMSKGMDAFYKDLTRAEVDATHWALTQAGDEVNRVIGEWLNKALG
|
CNC(=O)c1ccc(cc1)O[C@@H]1CC[C@H](CC1)NC(=O)Nc1ccc(cc1)OC(F)(F)F
| 0.2593
| 6.586197
|
CNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
| 0.051384
|
NRIKLVPIAPSRGIIYDRNGIPLALNRTIYQIEMMPEKVDNVQQTLDALRSVVDLTDDDIAAFRKERARSHRFTSIPVKTNLTEVQVARFAVNQYRFPGVEVKGYKRRYYPYGSALTHVIGYVSKINDKDVERLNNDGKLANYAATHDIGKLGIERYYEDVLHGQTGYEEVEVNNRGRVIRQLKEVPPQAGHDIYLTLDLKLQQYIETLLAGSRAAVVVTDPRTGGVLALVSTPSYDPNLFVDGISSKDYSALLNDPNTPLVNRATQGVYPPASTVKPYVAVSALSAGVITRNTTLFDPGWWQLPGSEKRYRDWKKWGHGRLNVTRSLEESADTFFYQVAYDMGIDRLSEWMGKFGYGHYTGIDLAEERSGNMPTREWKQKRFKKPWYQGDTIPVGIGQGYWTATPIQMSKALMILINDGIVKVPHLLMSTAEDGKQVPWVQPHEPPVGDIHSGYWELAKDGMYGVANRPNGTAHKYFASAPYKIAAKSGTAQRDHKLMTAFAPYNNPQVAVAMILENGGAGPAVGTLMRQILDHIML
|
[NH3+]C[C@@H]1C=C(c2ocnc2)[C@H](CN1C=O)[NH2+]OS(=O)(=O)O
| 0.01
| 8
|
[NH3+]C[C@@H]1C=C(c2cnco2)[C@@H]([NH2+]OS(=O)(=O)O)CN1C=O
| 0.957743
|
RGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVADPDHDHTGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFDMELDDLPKEKLKELIFEETARFQPGY
|
Clc1cccc(c1)C1=CN=N[C@@H]1C1=CN=C(C1)C(=O)NCc1ccccc1
| 0.086
| 7.065502
|
O=C(NCc1ccccc1)C1=NC=C([C@H]2N=NC=C2c2cccc(Cl)c2)C1
| 0.358656
|
PVAGSELQYLGQIQHILRCGVRKDDRTGTGTLSVFGMQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDSLGFSTREEGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMCAWNPRDLPLMALPPCHALCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHITGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEGYNPHPTI
|
N=c1[nH]c(=O)c2c([nH]1)[nH]cc2Cc1ccc(cc1)C(=O)Nc1cc(ccc1C(=O)O)C(=O)O
| 18
| 4.744728
|
N=c1[nH]c(=O)c2c(Cc3ccc(C(=O)Nc4cc(C(=O)O)ccc4C(=O)O)cc3)c[nH]c2[nH]1
| -1.129144
|
VLLLDVTPLSLGIETMGGVMTTLIAKNTTIPTKHSQVFSTAEDNQSAVTIHVLQGERKRAADNKSLGQFNLDGINPAPRGMPQIEVTFDIDADGILHVSAKDKNSGKEQKITIKASSGLNEDEIQKMVRDAEANAEADRKFEELVQTRNQGDHLLHSTRKQVEEAGDKLPADDKTAIESALTALETALKGEDKAAIEAKMQELAQVSQKLMEIA
|
CC[C@@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)[NH3+])Cc1ccc(cc1)O)C
| 5.8
| 5.236572
|
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCNC(=N)N)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(N)=O
| -0.813833
|
ATMKYVGSIDQGTTSTRFIIFDERQRPVSVHQVPHTQHTPHPGWLEHDPMEIFRSACKCMSVAIAKLRQKDASFRKIEAIGITNQRETTVAWDRVTKEPLCYAPVWNDLRTYDITKKVTAELGGGDSMFASKITGLPVSTYFAAFKMRWMLENVPAVADACRRGTLCFGTIDTWLMYKLSGGKAFVTDVTNASRTFLMDLRTRKWSPELCEKLKIPMETLPEIRSNSELFGYVETDECGVAAALNERTPIMGSIGDQQSALFGNMCFEKGEAKNTYGTGCFLLMNVGEEARFSKHGLLSTVGFQVGRDGPCYYALEGAIACAGATVEWMRRNMNLFSHITECEKLARSVPGTQGIVFVPAFSGLLAPYWDPSARGTIVGMTLKTTRAHVIRAALQAIALQLNDVVGSMKRDAGLNLSSLRVDGGLSKNGLLMEIQASLLGVDILVPSMHETTALGAALCAGLAAGVWTSLEEVKAVSRRENSWKTVSPSGSAMEREAMIAEWREALKRTKWAK
|
COc1ccc(cc1)N1CCN(CC1)/C=C/1\CC(=O)Oc2c1ccc(c2O)O
| 0.104
| 6.982966
|
COc1ccc(N2CCN(/C=C3\CC(=O)Oc4c3ccc(O)c4O)CC2)cc1
| 0.305744
|
MVETEPVQGCRDFPPEAMRCRRHLFDVFHATAKTFGFEEYDAPVLESEELYIRKAGEEITEQMFNFITKGGHRVALRPEMTPSLARLLLGKGRSLLLPAKWYSIPQCWRYERRREHYQWNMDIVGVKSVSAEVELVCAACWAMRSLGLSSKDVGIKVNSRKVLQTVVEQAGTSDKFAPVCVIVDKMPREEVEAQLAVVDAITTTLSLKSIDEIAQRVGEEHEAVKELRQFFEQVEAYGYGDWVLFDASVVRGLAYYTGIVFEGFDREGKFRALCGGGRYDNLLTTYGSPTPIPCAGFGFGDCVIVELLQEKRLLPDIPHVVDDVVIPFDESMRPHALAVLRRLRDAGRSADIILDKKKVVQAFNYADRVGAVRAVLVAPEEWERGEVQVKMLRGFAVPLDRLV
|
OCc1cccc(n1)Br
| 2,000
| 2.69897
|
OCc1cccc(Br)n1
| -2.440636
|
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY
|
CCO[C@H](C(=O)O)Cc1ccc2c(c1)ccn2Cc1nc(oc1C)c1ccccc1Cl
| 0.251
| 6.600326
|
CCO[C@@H](Cc1ccc2c(ccn2Cc2nc(-c3ccccc3Cl)oc2C)c1)C(=O)O
| 0.060442
|
QPIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAKALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDGLKNQKFFDELRMNYIKELDRIIACKRKNPTSCSRRFYQLTKLLDSVQPIARELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHTQ
|
O[C@@H]1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C
| 0.0039
| 8.408936
|
C[C@]12CC[C@H]3[C@@H](CCC4=C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
| 1.219903
|
SIPLGVIHNSALQVSDVDKLVCRDKLSSTNQLRSVGLNLEGNGVATDVPSATKRWGFRSGVPPKVVNYEAGEWAENCYNLEIKKPDGSECLPAAPDGIRGFPRCRYVHKVSGTGPCAGDFAFHKEGAFFLYDRLASTVIYRGTTFAEGVVAFLILPQAGYYSTTIRYQATGFGTNETEYLFEVDNLTYVQLESRFTPQFLLQLNETIYTSGKRSNTTGKLIWKVNPEIDTTWAFWETSEELSFTVV
|
C[NH2+][C@H]1CC[C@H](c2c1cccc2)c1ccc(c(c1)Cl)Cl
| 950
| 3.022276
|
C[NH2+][C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
| -2.233371
|
YRVRKNVLHLTDTEKRDFVRTVLILKEKGIYDRYIAWHGAAGKFHTPPGSDRNAAHMSSAFLPWHREYLLRFERDLQSINPEVTLPYWEWETDAQMQDPSQSQIWSADFMGGNGNPIKDFIVDTGPFAAGRWTTIDEQGNPSGGLKRNFGATKEAPTLPTRDDVLNALKITQYDTPPWDMTSQNSFRNQLEGFINGPQLHNRVHRWVGGQMGVVPTAPNDPVFFLHHANVDRIWAVWQIIHRNQNYQPMKNGPFGQNFRDPMYPWNTTPEDVMNHRKLGYVYDIEL
|
OC[C@@H]1OC=C(C(=C1)O)O
| 377
| 3.423659
|
OC[C@H]1C=C(O)C(O)=CO1
| -1.976053
|
FEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPPASFLNFLFKVRESGSLSPEHGPVVVHSSAGIGRSGTFCLADTCLLLMDKRPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAK
|
NC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)CCC(=O)N)Cc1ccc(cc1)C(P(=O)(O)O)(F)F)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)[NH3+])C
| 0.36
| 6.443697
|
C[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)O
| -0.03997
|
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE
|
CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
| 12.6
| 4.89963
|
CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
| -1.029839
|
RAGPVTWVMMIACVVVFIAMQILGDQEVMLWLAWPFDPTLKFEFWRYFTHALMHFSLMHILFNLLWWWYLGGAVEKRLGSGKLIVITLISALLSGYVQQKFSGPWFGGLSGVVYALMGYVWLRGERDPQSGIYLQRGLIIFALIWIVAGWFDLFGMSMANGAHIAGLAVGLAMAFVDSL
|
COC(=O)Cc1ccc(cc1C=O)N
| 6
| 5.221849
|
COC(=O)Cc1ccc(N)cc1C=O
| -0.823271
|
QWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAPSSRRTTLAGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSKPS
|
OCc1c(C)onc1c1c(Cl)cccc1Cl
| 894
| 3.048662
|
Cc1onc(-c2c(Cl)cccc2Cl)c1CO
| -2.216455
|
GTVIPNNYCDFCLGGSNMNKKSGRPEELVSCADCGRSGHPTCLQFTLNMTEAVKTYKWQCIECKSCILCGTSENDDQLLFCDDCDRGYHMYCLNPPVAEPPEGSWSCHLCWELLK
|
C[NH2+]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)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CCCCNC(=O)C)[C@H](O)C)CO)CCCC[NH3+])CCCNC(=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]([NH3+])C)CCCNC(=N)N
| 20.4
| 4.69037
|
C[NH2+]CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)[NH3+])[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O)[C@@H](C)O
| -1.163991
|
ASIKLQSSDGEIFEVDVEIAKQSVTIKTMLEDLGMDPVPLPNVNAAILKKVIQWCTHHKDDPGTDDIPVWDQEFLKVDQGTLFELILAANYLDIKGLLDVTCKTVANMIKGKTPEEIRKTFNIKNDFTEEEEAQVRKENQWCEEK
|
CC[C@@H]([C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H]1[NH2+]CCC1)CC(=O)O)CCCNC(=N)N)CC(=O)O)CC(=O)O)C
| 2.7
| 5.568636
|
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCC[NH2+]1)[C@@H](C)O)C(C)C)C(C)C)C(=O)O
| -0.600953
|
SAFITFEGPEGSGKTTVINEVYHRLVKDYDVIMTREPGGVPTGEEIRKIVLEGNDMDIRTEAMLFAASRREHLVLKVIPALKEGKVVLCDRYIDSSLAYQGYARGIGVEEVRALNEFAINGLYPDLTIYLNVSAEVGRERIIKNDQEDLKFHEKVIEGYQEIIHNESQRFKSVNADQPLENVVEDTYQTIIKYLEK
|
Clc1cccc(c1)Oc1c(F)c(ccc1C(=O)O)C[N@@H+]1CCC[C@@H](C1)n1cc(C)c(=O)[nH]c1=O
| 0.012
| 7.920819
|
Cc1cn([C@H]2CCC[N@@H+](Cc3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3F)C2)c(=O)[nH]c1=O
| 0.906981
|
MPPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGKQ
|
CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O
| 12
| 4.920819
|
C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
| -1.016255
|
NTRLRIAIQKSGRLSKESIELLSECGVKMHIHEQSLIAFSTNLPIDILRVRDDDIPGLIFDGVVDLGIIGENVLEENELERQSLGENPSYKLLKKLDFGYCRLSLALPQENKFQNLKDFEGLRIATSYPQLLKRFMKENGINYKNCTLTGSVEVAPRANLADAICDLVSSGATLQANNLKEVKVIYESRACLIQKENALSKEKQALVDKIMLRVAGVMQARESKYIMLHAPKEKLDKIQALLPGVERPTILPLAHDEKNVALHMVSKENLFWETMEALKEEGASSILVLPIEKMLK
|
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
| 158
| 3.801343
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
| -1.733928
|
AAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF
|
Brc1ccc(cc1)/C=C/C[NH2+]CCNS(=O)(=O)c1cccc2c1ccnc2
| 1.2
| 5.920819
|
O=S(=O)(NCC[NH2+]C/C=C/c1ccc(Br)cc1)c1cccc2cnccc12
| -0.375176
|
NVAHGLAWSYYIGYLRLILPGLQARIRMFNQLHNNMLSGAGSRRLYILFPLDCGVPDNLSVVDPNIRFRDMLPQQNIDRAGIKNRVYSNSVYEILENGQPAGVCILEYATPLQTLFAMSQDAKAGFSREDRLEQAKLFCRTLEEILEDVPESRNNCRLIVYQEPFSLSQEVLRHIRQE
|
O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@H]3O[C@H]([C@@H]([C@@H]3O[P@@](=O)(OC[C@H]2O[C@H]1n1cnc2c1ncnc2N)O)O)n1cnc2c1ncnc2N
| 9.1
| 5.040958
|
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@@H]3[C@@H](CO[P@@](=O)(O)O[C@H]2[C@H]1O)O[C@@H](n1cnc2c(N)ncnc21)[C@@H]3O
| -0.939236
|
LLEYDYEYDENGDRVVLGKGTYGIVYAGRDLSNQVRIAIKEIPELHEEIALHKHLKHKNIVQYLGSFSENGFIKIFMEQVPGGSLSALLRSKWGPLKDNEQTIGFYTKQILEGLKYLHDNQIVHRDIKGDNVLINTYSGVLKISDFGTSKREEFTGTLQYMAPEIIDKGPRGYGKAADIWSLGCTIIEMATGKPPFYELGEPQAAMFKVGMFKVHPEIPESMSAEAKAFILKCFEPDPDKRACANDLLVDEFLK
|
N#CC1=C2C(=CC=C([C@@H]2N=C1)C(=O)N)OC1CC[NH2+]CC1
| 0.25
| 6.60206
|
N#CC1=C2C(OC3CC[NH2+]CC3)=CC=C(C(N)=O)[C@@H]2N=C1
| 0.061553
|
RVLDVEVYSSRSKVYVAVDGTTVLEDEAREQGRGIHVIVLNQATGHVMAKRVFDTYSPHEDEAMVLFLNMVAPGRVLICTVKDEGSFHLKDTAKALLRSLGSQAGPALGWRDTWAFVGRKGGPVFGEKHSKSPALSSWGDPVLLKTDVPLSSA
|
OC[C@H]1O[C@@H](Oc2ccc(cc2)N(=O)=O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
| 220
| 3.657577
|
CC(=O)N[C@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@@H](O)[C@@H]1O
| -1.826093
|
NKMEAKIDELINNDPVWSSQNESLISKPYNHILLKPGKNFRLNLIVQINRVMNLPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTINTANYMYFRAMQLVSQLTTKEPLYHNLITIFNEELINLHRGQGLDIYWRDFLPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSHGHSLVPFINLLGIIYQIRDDYLNLKDFQFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRILLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKNDNENKYLPELLYIIDHLSEL
|
CCCCC/C=C/CC(P(=O)(O)O)(P(=O)(O)O)C/C=C/CCCCC
| 1.86
| 5.730487
|
CCCCC/C=C/CC(C/C=C/CCCCC)(P(=O)(O)O)P(=O)(O)O
| -0.497194
|
MASMERFLSVYDEVQAFLLDQLQSKYEIDPNRARYLRIMMDTTCLGGKYFRGMTVVNVAEGFLAVTQHDEATKERILHDACVGGWMIEFLQAHYLVEDDIMDGSVMRRGKPCWYRFPGVTTQCAINDGIILKSWTQIMAWHYFADRPFLKDLLCLFQKVDYATAVGQMYDVTSMCDSNKLDPEVAQPMTTDFAEFTPAIYKRIVKYKTTFYTYLLPLVMGLFVSEAAASVEMNLVERVAHLIGEYFQVQDDVMDCFTPPEQLGKVGTDIEDAKCSWLAVTFLGKANAAQVAEFKANYGDKDPAKVAVVKRLYSEANLQADFAAYEAEVVREVESLIEQLKVKSPTFAESVAVVWEKTHKRKK
|
[NH3+]CCCC(P(=O)(O)O)(P(=O)(O)O)O
| 147
| 3.832683
|
[NH3+]CCCC(O)(P(=O)(O)O)P(=O)(O)O
| -1.713836
|
ALFDYNATGDTFDSPAKQGWMQDNTNNGSGVLTNAMPAWLVQGIGGRAQWTYSLSTNQHAQASSFGWRMTTEMKVLSGGMITNYYANGTQRVLPIISLDSSGNLVVEFEGQTGRTVLATGTAATEYHKFELVFLPGSNPSASFYFDGKLIRDNIQPTASKQNMIVWGNGSSNTDGVAAYRDIKFEIQGDVIFRGPDRIPSIVASSVTPGVVTAFAEKRVGGGDPGALSNTNDIITRTSRDGGITWDTELNLTEQINVSDEFDFSDPRPIYDPSSNTVLVSYARWPTDAAQNGDRIKPWMPNGIFYSVYDVASGNWQAPIDVTDQVKERSFQIAGWGGSELYRRNTSLNSQQDWQSNAKIRIVDGAANQIQVADGSRKYVVTLSIDESGGLVANLNGVSAPIILQSEHAKVHSFHDYELQYSALNHTTTLFVDGQQITTWAGEVSQENNIQFGNADAQIDGRLHVQKIVLTQQGHNLVEFDAFYLAQQTPEVEKDLEKLGWTKIKTGNTMSLYGNASVNPGPGHGITLTRQQNISGSQNGRLIYPAIVLDRFFLNVMSIYSDDGGSNWQTGSTLPIPFRWKSSSILETLEPSEADMVELQNGDLLLTARLDFNQIVNGVNYSPRQQFLSKDGGITWSLLEANNANVFSNISTGTVDASITRFEQSDGSHFLLFTNPQGNPAGTNGRQNLGLWFSFDEGVTWKGPIQLVNGASAYSDIYQLDSENAIVIVETDNSNMRILRMPITLLKQKL
|
CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)[NH3+])C(=O)O)CC
| 144
| 3.841638
|
CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H]([NH3+])[C@H]1NC(C)=O
| -1.708096
|
MELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEAFSAEENFLILTEMATNHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSGHSDLLEARIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHHHAEMLMSWRVNKFTPLLCEIWDV
|
COc1cc(ccc1OC)N(S(=O)(=O)c1ccc(cc1)C)CC(=O)NC(C(C)C)C(C)C
| 56.099998
| 4.251037
|
COc1ccc(N(CC(=O)NC(C(C)C)C(C)C)S(=O)(=O)c2ccc(C)cc2)cc1OC
| -1.445638
|
QVQFKLVLVGDGGTGKTTFVKRHLTGEFEKKYVATLGVEVHPLVFHTNRGPIKFNVWDTAGQEKFGGLRDGYYIQAQCAIIMFDVTSRVTYKNVPNWHRDLVRVCENIPIVLCGNKVDIKDRKVKAKSIVFHRKKNLQYYDISAKSNYNFEKPFLWLARKLIGDPNLEFVAMPALAPPEVVMDPALAAQYEHDLEVAQTTALPDEDDDL
|
CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)C)CCCNC(=N)N)CC(C)C)CCCNC(=N)N)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)[NH3+])CCC(=O)O)C)CC(C)C)C
| 1.6
| 5.79588
|
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)O
| -0.455272
|
YAQEKQDFVQHFSQIVRVLTEHPEIGDAIARLKEVLEYNAIGGKYNRGLTVVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSSLTRRGQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIELFLQSSYQTEIGQTLDLLTAPQNVDLVRFTEKRYKSIVKYKTAFYSFYLPIAAAMYMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKIGTDIQDNKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEELDLPAVFLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIYK
|
Cc1ccc(cc1)c1cc2c(s1)ncnc2N[C@H](P(=O)(O)O)c1ccc2c(c1)cco2
| 3
| 5.522879
|
Cc1ccc(-c2cc3c(N[C@@H](c4ccc5occc5c4)P(=O)(O)O)ncnc3s2)cc1
| -0.630287
|
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE
|
O=C1Nc2ccc(cc2CN1C)S(=O)(=O)N1CCCC1
| 1.9
| 5.721246
|
CN1Cc2cc(S(=O)(=O)N3CCCC3)ccc2NC1=O
| -0.503118
|
DEEILEKLRSIVSVGDPKKKYTRFEKIGQSGTVYTAMDVATGQEVAIKQMNKKELIINEILVMRENKNPNIVNYLDSYLVGDELWVVMEYLAGGSLTDVVTETCMDEGQIAAVCRECLQALEFLHSNQVIHRDIKSDNILLGMDGSVKLTDFGSKRSTMVGTPYWMAPEVVTRKAYGPKVDIWSLGIMAIEMIEGEPPYLNENPLRALYLIATNGTPELQNPEKLSAIFRDFLNRCLEMDVEKRGSAKELLQHQFLKIAKPLSSLTPLIAAAKEATKN
|
C[N@@H+]1CCN(CC1)C1=Nc2cc(F)ccc2Nc2c1cc(F)cc2
| 12
| 4.920819
|
C[NH+]1CCN(C2=Nc3cc(F)ccc3Nc3ccc(F)cc32)CC1
| -1.016255
|
TTIVGVKFNNGVVIAADTRSTQGPIVADKNCAKLHRISPKIWCAGAGTAADTEAVTQLIGSNIELHSLYTSREPRVVSALQMLKQHLFKYQGHIGAYLIVAGVDPTGSHLFSIHAHGSTDVGYYLSLGSGSLAAMAVLESHWKQDLTKEEAIKLASDAIQAGIWNDLGSGSNVDVCVMEIGKDAEYLRNYLTPNVREEKQKSYKFPRGTTAVLKESIVNICD
|
OC[C@H]([C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(cc1)OC)NC(=O)[C@@H](NC(=O)C[NH+]1CCOCC1)C)O)C
| 3.085
| 5.510745
|
COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)C[NH+]2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](C)CO)cc1
| -0.638066
|
SAEHVLTMLNEHEVKFVDLRFTDTKGKEQHVTIPAHQVNAEFFEEGKMFDGSSIGGWKGINESDMVLMPDASTAVIDPFFADSTLIIRCDILEPGTLQGYDRDPRSIAKRAEDYLRATGIADTVLFGPEPEFFLFDDIRFGASISGSHVAIDDIEGAWNSSTKYEGGNKGHRPGVKGGYFPVPPVDSAQDIRSEMCLVMEQMGLVVEAHHHEVATAGQNEVATRFNTMTKKADEIQIYKYVVHNVAHRFGKTATFMPKPMFGDNGSGMHCHMSLAKNGTNLFSGDKYAGLSEQALYYIGGVIKHAKAINALANPTTNSYKRLVPGYEAPVMLAYSARNRSASIRIPVVASPKARRIEVRFPDPAANPYLCFAALLMAGLDGIKNKIHPGEPMDKNLYDLPPEEAKEIPQVAGSLEEALNALDLDREFLKAGGVFTDEAIDAYIALRREEDDRVRMTPHPVEFELYYSV
|
OC(=O)[C@H](CC[P@](=O)(O)C)[NH3+]
| 1
| 6
|
C[P@@](=O)(O)CC[C@H]([NH3+])C(=O)O
| -0.324415
|
MLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
|
OC[C@H]1O[C@@H]2O[C@H]3C[C@H](NC(=O)[C@H]3S[C@@H]2[C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)C(=O)O
| 166
| 3.779892
|
O=C(O)[C@@H]1C[C@@H]2O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3S[C@@H]2C(=O)N1
| -1.747679
|
ERLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSPYDNLEKYHLPYPEAIFEISYFKKHPEPFFALAKELYPGQFKPTICHYFMRLLKDKGLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASYPLSWMKEKIFSEVTPKCEDCQSLVKPDIVFFGESLPARFFSCMQSDFLKVDLLLVMGTSLQVQPFASLISKAPLSTPRLLINKEKAGQSGGMDFDSKKAYRDVAWLGECDQGCLALAELLGWKKELEDLVRREHASIDAQS
|
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[NH3+])CCC(=O)O)Cc1ccccc1)CCC(=O)O)CCCCNC(=O)C(F)(F)F
| 1.3
| 5.886056
|
CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCCNC(=O)C(F)(F)F)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)C[NH3+])C(=O)O
| -0.397462
|
LSLLYHLTAVSSPAPGTPAFWVSGWLGPQQYLSYNSLRGEAEPCGAWVWENQVSWYWEKETTDLRIKEKLFLEAFKALGGKGPYTLQGLLGCELGPDNTSVPTAKFALNGEEFMNFDLKQGTWGGDWPEALAISQRWQQQDKAANKELTFLLFSCPHRLREHLERGRGNLEWKEPPSMRLKARPSSPGFSVLTCSAFSFYPPELQLRFLRNGLAAGTGQGDFGPNSDGSFHASSSLTVKSGDEHHYCCIVQHAGLAQPLRVEL
|
OC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)Cc2ccc(cc2)O)Cc2ccccc2)C(=O)N[C@@H]([C@H](O)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1)CC1=CN=C2[C@H]1C=CC=C2)C)C)CC1=CN=C2[C@@H]1C=CC=C2)C)C
| 0.5
| 6.30103
|
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CN=C3C=CC=C[C@H]23)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC2=CN=C3C=CC=C[C@@H]23)C(=O)N1)C(=O)NCC(=O)O
| -0.131431
|
MMYIQVLGSAAAGGFPQWNCNCVNCKGYRDGTLKATARTQSSIALSDDGVHWILCNASPDIRAQLQAFAPMQPARALRDTGINAIVLLDSQIDHTTGLLSLREGCPHQVWCTDMVHQDLTTGFPLFNMLSHWNGGLQWNRIELEGSFVIDACPNLKFTPFPLRSAAPPYSPHRFDPHPGDNLGLMVEDTRTGGKLFYAPGLGQVDEKLLAMMHGADCLLVDGTLWEDDEMQRRGVGTRTGREMGHLAQNGPGGTLEVLDGFPRQRKVLIHINNTNPILDENSPERAEVLRRGVEVAFDGMSIELLEHH
|
[NH3+][C@@H](C(=O)O)CSc1cc(C[C@@H](C(=O)O)[NH3+])cc(c1O)O
| 0.2
| 6.69897
|
[NH3+][C@H](CSc1cc(C[C@H]([NH3+])C(=O)O)cc(O)c1O)C(=O)O
| 0.12368
|
KHNMKAFLDELKAENIKKFLYNFTQIPHLAGTEQNFQLAKQIQSQWKEFGLDSVELAHYDVLLSYPNKTHPNYISIINEDGNEIFNTSLFEPPPPGYENVSDIVPPFSAFSPQGMPEGDLVYVNYARTEDFFKLERDMKINCSGKIVIARYGKVFRGNKVKNAQLAGAKGVILYSDPADYFAPGVKSYPDGWNLPGGGVQRGNILNLNGAGDPLTPGYPANEYAYRRGIAEAVGLPSIPVHPIGYYDAQKLLEKMGGSAPPDSSWRGSLKVPYNVGPGFTGNFSTQKVKMHIHSTNEVTRIYNVIGTLRGAVEPDRYVILGGHRDSWVFGGIDPQSGAAVVHEIVRSFGTLKKEGWRPRRTILFASWDAEEFGLLGSTEWAEENSRLLQERGVAYINADSSIEGNYTLRVDCTPLMYSLVHNLTKELKSPDEGFEGKSLYESWTKKSPSPEFSGMPRISKLGSGNDFEVFFQRLGIASGRARYTKNWETGYPLYHSVYETYELVEKFYDPMFKYHLTVAQVRGGMVFELANSIVLPFDCRDYAVVLRKYADKIYSISMKHPQEMKTYSVSFDSLFSAVKNFTEIASKFSERLQDFDKSNPIVLRMMNDQLMFLERAFIDPLGLPDRPFYRHVIYAPSSHNKYAGESFPGIYDALFDIESKVDPSKAWGEVKRQIYVAAFTVQAAAETLSEVA
|
O=C(N[C@H](C(=O)O)CCC(=O)O)N[C@H](C(=O)O)CCCCNC(=O)Nc1ccc(cc1OCCNC(=O)C)Br
| 0.00388
| 8.411168
|
CC(=O)NCCOc1cc(Br)ccc1NC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
| 1.221334
|
KPHPWFFGKIPRAKAEEMLSKQRHDGAFLIRESESAPGDFSLSVKFGNDVQHFKVLRDGAGKYFLWVVKFNSLNELVDYHRSTSVSRNQQIFLRDIEQ
|
[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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)CCC(=O)O)C(C)C)CC(=O)N)C(C)C)Cc1ccc(cc1)OP(=O)(O)O)Cc1ccccc1)[NH3+]
| 0.7
| 6.154902
|
CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCC[NH3+])C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
| -0.225111
|
PAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRE
|
OP(=O)(C(P(=O)(O)O)(Cc1cccc(c1)c1cccc(c1)NS(=O)(=O)c1cccc(c1)S(=O)(=O)Nc1cccc(c1)c1cccc(c1)CC(P(=O)(O)O)(P(=O)(O)O)O)O)O
| 0.36
| 6.443697
|
O=P(O)(O)C(O)(Cc1cccc(-c2cccc(NS(=O)(=O)c3cccc(S(=O)(=O)Nc4cccc(-c5cccc(CC(O)(P(=O)(O)O)P(=O)(O)O)c5)c4)c3)c2)c1)P(=O)(O)O
| -0.03997
|
KTSFKIAFIQARWHADIVDEARKSFVAELAAKTGGSVEVEIFDVPGAYEIPLHAKTLARTGRYAAIVGAAFVIDGGIYRHDFVATAVINGMMQVQLETEVPVLSVVLTPHHFHESKEHHDFFHAHFKVKGVEAAHAALQIVSERSRIAAL
|
OC[C@H]([C@H]([C@H](CNc1[nH]c(=O)[nH]c(=O)c1N(=O)=O)O)O)O
| 0.042
| 7.376751
|
O=c1[nH]c(NC[C@H](O)[C@H](O)[C@H](O)CO)c([N+](=O)[O-])c(=O)[nH]1
| 0.558191
|
MVPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFAAQNPDIVICQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLV
|
N#Cc1ccc2c(c1)c(C)c(cc2N(C(=O)C)C)Oc1ccccc1OCCn1ccc(=O)[nH]c1=O
| 0.48
| 6.318759
|
CC(=O)N(C)c1cc(Oc2ccccc2OCCn2ccc(=O)[nH]c2=O)c(C)c2cc(C#N)ccc12
| -0.120065
|
DNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQHPYINVWYDPLDEREHTIEEWKELIYKEVMN
|
O=C(Nc1ccc(cc1)F)Nc1cnn(c1)c1cccc(c1)C(=O)Nc1ccnc(c1)C
| 0.1028
| 6.988007
|
Cc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccc(F)cc4)cn3)c2)ccn1
| 0.308975
|
EHVIIQAEFYLNPDQSGEFMFDFDGDEIFHVDMAKKETVWRLEEFGRFASFEAQGALANIAVDKANLEIMTKRSNYTPITNVPPEVTVLTNSPVELREPNVLICFIDKFTPPVVNVTWLRNGKPVTTGVSETVFLPREDHLFRKFHYLPFLPSTEDVYDCRVEHWGLDEPLLKHWEF
|
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)O)CC(C)C)CO)CC(=O)O)CC(C)C)CC(=O)N)[C@H](O)C)CCC(=O)O)CCCNC(=O)N)CC(C)C)CC(=O)N)CC(C)C)NC(=O)[C@H](CO)[NH3+]
| 0.03
| 7.522879
|
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(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CO)[C@@H](C)O)C(=O)O
| 0.65187
|
NLKDKILGVAKELFIKNGYNATTTGEIVKLSESSKGNLYYHFKTKENLFLEILNIQESKWQEQWKKEQIKAKTNREKFYLYNELSLTTEYYYPLQNAIIEFYTEYYKTNSINEKMNKLENKYIDAYHVIFKEGNLNGEWSINDVNAVSKIAANAVNGIVTFTHEQNINERIKLMNKFSQIFLNGLS
|
[NH3+][C@H]1C=C(C)N(c2c1cccc2)CCCCCCCCCCN1[C@H](C)C=C(c2c1cccc2)N
| 1.95
| 5.709965
|
CC1=C[C@H]([NH3+])c2ccccc2N1CCCCCCCCCCN1c2ccccc2C(N)=C[C@H]1C
| -0.51035
|
VVGGTEAQRNSWPSQISLQYRSGSSWAHTCGGTLIRQNWVMTAAHCVDRELTFRVVVGEHNLNQNNGTEQYVGVQKIVVHPYWNTDDVAAGYDIALLRLAQSVTLNSYVQLGVLPRAGTILANNSPCYITGWGLTRTNGQLAQTLQQAYLPTVDYAICSSSSYWGSTVKNSMVCAGGDGVRSGCQGDSGGPLHCLVNGQYAVHGVTSFVSRLGCNVTRKPTVFTRVSAYISWINNVIASN
|
CC[C@@H]([C@H](C(=O)O)CNS(=O)(=O)c1ccc(cc1)C)C=O
| 1,320
| 2.879426
|
CC[C@H](C=O)[C@@H](CNS(=O)(=O)c1ccc(C)cc1)C(=O)O
| -2.324949
|
SMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQPEKGGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGVQEDAASLRVFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASQLDLSGWFVAGYSGGDIYHS
|
CC(CCn1c(=O)c(C2=Nc3ccccc3S(=O)(=O)N2)c(c2c1cccc2)O)C
| 0.032
| 7.49485
|
CC(C)CCn1c(=O)c(C2=Nc3ccccc3S(=O)(=O)N2)c(O)c2ccccc21
| 0.633902
|
FACKTANGTAIPIGGGSANVYVNLAPVVNVGQNLVVDLSTQIFCHNDAPETITDYVTLQRGSAYGGVLSNFSGTVKYSGSSYPFPTTSETPRVVYNSRTDKPWPVALYLTPVSSAGGVAIKAGSLIAVLILRQTNNYNSDDFQFVWNIYANNDVVVPT
|
CCCCCCCO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O
| 0.0655
| 7.183759
|
CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
| 0.434468
|
RQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAPSSRRAALCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSS
|
Cc1nsc(c1)Nc1nccn2c1ncc2C1=CN=NC1
| 0.004
| 8.39794
|
Cc1cc(Nc2nccn3c(C4=CN=NC4)cnc23)sn1
| 1.212854
|
TLPPAWQPFLKDHRISTFKNWPFLEGCACTPERMAEAGFIHCPTENEPDLAQCFFCFKELEGWEPDDDPIEEHKKHSSGCAFLSVKKQFEELTLGEFLKLDRERAKNKIAKETNNKKKEFEETAKKVRRAIEQLAA
|
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)O)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N
| 21
| 4.677781
|
C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O
| -1.172062
|
AAGAVILRRFAFNAAEQLIRDINDVASQSPFRQMVTPGGYTMSVAMTNCGHLGWTTHRQGYLYSPIDPQTNKPWPAMPQSFHNLCQRAATAAGYPDFQPDACLINRYAPGAKLSLHQDKDEPDLRAPIVSVSLGLPAIFQFGGLKRNDPLKRLLLEHGDVVVWGGESRLFYHGIQPLKAGFHPLTIDCRYNLTFRQAGK
|
OC(=O)/C=N/C(=O)c1ncccc1O
| 3.4
| 5.468521
|
O=C(O)/C=N/C(=O)c1ncccc1O
| -0.665135
|
SKARVYADVNVLRPKEYWDYEALTVQWGEQDDYEVVRKVGRGKYSEVFEGINVNNNEKCIIKILKPVKKKKIKREIKILQNLCGGPNIVKLLDIVRDQHSKTPSLIFEYVNNTDFKVLYPTLTDYDIRYYIYELLKALDYCHSQGIMHRDVKPHNVMIDHELRKLRLIDWGLAEFYHPGKEYNVRVASRYFKGPELLVDLQDYDYSLDMWSLGCMFAGMIFRKEPFFYGHDNHDQLVKIAKVLGTDGLNVYLNKYRIELDPQLEALVGRHSRKPWLKFMNADNQHLVSPEAIDFLDKLLRYDHQERLTALEAMTHPYFQQVRAAE
|
N#C/C(=C\c1ccc(c(c1)O)O)/C(=O)N
| 0.57
| 6.244125
|
N#C/C(=C\c1ccc(O)c(O)c1)C(N)=O
| -0.167911
|
EQLTTKDHGPVFGPCSQLPRHTLQKAKDELNEREETREEAVRELQEMVQAQAASGEELAVAVAERVQEKDSGFFLRFIRARKFNVGRAYELLRGYVNFRLQYPELFDSLSPEAVRCTIEAGYPGVLSSRDKYGRVVMLFNIENWQSQEITFDEILQAYCFILEKLLENEETQINGFCIIENFKGFTMQQAASLRTSDLRKMVDMLQDSFPARFKAIHFIHQPWYFTTTYNVVKPFLKSKLLERVFVHGDDLSGFYQEIDENILPSDFGGTLPKYDGKAVAEQLF
|
OCC[C@@H](/C=C\C[C@H](/C=C/[C@H]1[C@H](C)CCCC1(C)C)C)C
| 0.02
| 7.69897
|
C[C@H](/C=C\C[C@@H](C)/C=C/[C@H]1[C@H](C)CCCC1(C)C)CCO
| 0.764759
|
DVYAQEKQDFVQHFSQIVRVLTEDEMGHPEIGDAIARLKEVLEYNAIGGKYNRGLTVVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSSLTRRGQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIELFLQSSYQTEIGQTLDLLTAPQGNVDLVRFTEKRYKSIVKYKTAFYSFYLPIAAAMYMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKIGTDIQDNKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEELDLPAVFLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIYK
|
Cc1ccc(cc1Cl)c1sc2c(c1)c(ncn2)N[C@@H](P(=O)(O)O)Cc1ccccc1
| 3.7
| 5.431798
|
Cc1ccc(-c2cc3c(N[C@H](Cc4ccccc4)P(=O)(O)O)ncnc3s2)cc1Cl
| -0.688677
|
QALLRILKETEFKKIKVLGSGAFGTVYKGLWIPVKIPVAIKELANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDVVDADEYL
|
O=C(CC(O)(C)C)NCCn1ccc2c1c(ncn2)Nc1ccc(c(c1)Cl)Oc1cccc(c1)C(F)(F)F
| 0.023
| 7.638272
|
CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
| 0.725847
|
YRIEHDTMGEVRVPAKALWRAQTQRAVENFPISGRGLERTQIRALGLLKGACAQVNSDLGLLAPEKADAIIAAAAEIADGQHDDQFPIDVFQTGSGTSSNMNTNEVIASIAAKGGVTLHPNDDVNMSQSSNDTFPTATHIAATEAAVAHLIPALQQLHDALAAKALDWHTVVKSGRTHLMDAVPVTLGQEFSGYARQIEAGIERVRACLPRLGELAIGGTAVGTGLNAPDDFGVRVVAVLVAQTGLSELRTAANSFEAQAARDGLVEASGALRTIAVSLTKIANDIRWMGSGPLTGLAEIQLPDLGKVNPVLPEAVTQVAAQVIGNDAAIAWGGANGAFELNVYIPMMARNILESFKLLTNVSRLFAQRCIAGLTANVEHLRRLAESSPSIVTPLNSAIGYEEAAAVAKQALKERKTIRQTVIDRGLIGDRLSIEDLDRRLDVLAMAKAE
|
COc1ccc(cc1NC(=O)Cc1n[nH]c(=O)c2c1cccc2)S(=O)(=O)N1CCc2c(CC1)cccc2
| 0.67
| 6.173925
|
COc1ccc(S(=O)(=O)N2CCc3ccccc3CC2)cc1NC(=O)Cc1n[nH]c(=O)c2ccccc12
| -0.212915
|
ARTEKIYIYGHGLVCEDVAKNMGYKECIFLDFESTLPKYDFFIAIGNNEIRKKIYQKISENGFKIVNLIHKSALISPSAIVEENAGILIMPYVVINAKAKIEKGVILNTSSVIEHECVIGEFSHVSVGAKCAGNVKIGKNCFLGINSCVLPNLSLADDSILGGGATLVKNQDEKGVFVGVPAKRM
|
OC(=O)c1n[nH]c(c1)c1ccco1
| 8,400
| 2.075721
|
O=C(O)c1cc(-c2ccco2)[nH]n1
| -2.840188
|
KIEMNFLNKPIVPDTTKVISNFLTHYLITEPVEHVEIEAKLGTLIDLETQNRFEFPVMNETILNPEFNLRTRFESDMTASEHKYLNEFLNQAFRDSQKPGRLPFAYKHTKQVDLFYETEDNDKIRVSKNQSDNQVLACVKKRRVADLFLYCPNDAFDIRISISDELPVSMPSGNQQPSLTRLKDRVGYVHQEIKIDLTKTTQNDPVYDTTERHELEVEFGNIADLRDRAQKAKDGMEAPLFRRVQLFMDNVRILRREHS
|
NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CN=C2[C@H]1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]([NH3+])C)C
| 0.68
| 6.167491
|
C[C@H]([NH3+])C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@@H]12)C(=O)N[C@@H](CC(N)=O)C(=O)O)[C@@H](C)O
| -0.21704
|
NIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGGLADKSSRKTYTFDMVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGERSPNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFDLLNPSSDVSERLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAKRTTAATLMNAYSSRSHSVFSVTIHMKETTIDGEELVKIGKLNLVDLAGSENNINQSLLTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATISPASLNLEETLSTLEYAHRAKNILNK
|
CC(=O)[C@@H]1N=[N+](C[C@@]1(CCC[NH+]1CCN(CC1)C(=O)C)c1ccccc1)c1cc(C)ccc1F
| 0.002
| 8.69897
|
CC(=O)[C@@H]1N=[N+](c2cc(C)ccc2F)C[C@@]1(CCC[NH+]1CCN(C(C)=O)CC1)c1ccccc1
| 1.405838
|
QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLNVGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPA
|
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1cc(O)c(cc1O)Cl
| 95
| 4.022276
|
OC[C@H]1O[C@@H](c2cc(O)c(Cl)cc2O)[C@H](O)[C@@H](O)[C@@H]1O
| -1.592292
|
HPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW
|
CC(=O)N[C@H](B(O)O)Cc1cccc(c1O)C(=O)O
| 0.013
| 7.886056
|
CC(=O)N[C@@H](Cc1cccc(C(=O)O)c1O)B(O)O
| 0.884696
|
HVKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALKMLQDCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDGGELFSRIQDRGDQAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLLYTSKRPNAILKLTDFGFAKETTSVAPEVLYDKSCDMWSLGVIMYILLCGYPPFYSPGMKTRIRMGQYEFPNPEWSEVSEEVKMLIRNLLKTEPTQRMTITEFMNHPWIMQSTKVPQTPLHTSRVLKE
|
CCOc1ccc(cc1)Nc1c(C)c(N[C@H]2CCC[NH2+]C2)nc2n1ncc2
| 0.126
| 6.89963
|
CCOc1ccc(Nc2c(C)c(N[C@H]3CCC[NH2+]C3)nc3ccnn23)cc1
| 0.252318
|
KWTYFGPDGENSWSKKYPSCGGLLQSPIDLHSDILQYDASLTPLEFQGYNLSANKQFLLTNNGHSVKLNLPSDMHIQGLQSRYSATQLHLHWGNPNDPHGSEHTVSGQHFAAELHIVHYNSDLYPDASTASNKSEGLAVLAVLIEMGSFNPSYDKIFSHLQHVKYKGQEAFVPGFNIEELLPERTAEYYRYRGSLTTPPCNPTVLWTVFRNPVQISQEQLLALETALYCTHMDDPSPREMINNFRQVQKFDERLVYTSFSQ
|
Fc1c(F)c(c(c(c1S(=O)(=O)CCc1ccccc1)NCc1ccccc1)F)S(=O)(=O)N
| 0.04
| 7.39794
|
NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCc2ccccc2)c(NCc2ccccc2)c1F
| 0.571775
|
MAMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDFGHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSE
|
O=C1C=C(N=C([C@@H]1O)C(=O)O)c1ccc(cc1C)c1nnn[nH]1
| 0.00011
| 9.958608
|
Cc1cc(-c2nnn[nH]2)ccc1C1=CC(=O)[C@@H](O)C(C(=O)O)=N1
| 2.213365
|
SVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADILVGVLAIPFAITISTGFCAACHGCLFIACFVLVLAQSSIFSLLAIAIDRYIAIAIPLRYNGLVTGTRAAGIIAICWVLSFAIGLTPMLGWNNCGQPGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFAAARRQLKQMESQPLPGERARSTLQKEVHAAKSAAIIAGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLAHTNSVVNPFIYAYRIREFRQTFRKIIRS
|
CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)c1ccc(cc1)OCC(=O)NCC[NH3+]
| 0.01
| 8
|
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCC[NH3+])cc3)nc2n(CCC)c1=O
| 0.957743
|
DNLTELSQQLKQLTAIAALAEMGEGGQGILLDYLAKNVPLEKPVLAVGNVYQTLRNLEQETITTQLQRNYPTGIFPLQSAQGIDYLPLQEALGSQDFETADEITRDKLCELAGPGASQRQWLYFTEVEKFPALDLHTINALWWLHSNGNFGFSVQRRLWLASGKEFTKLWPKIGWKSGNVWTRWPKGFTWDLSAPQGHLPLLNQLRGVRVAESLYRHPVWSQYGW
|
OC(=O)CCC1=C(C)C2=N/C/1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)/C=C4C)/C=C3C)/C(=C1CCC(=O)O)C
| 0.8
| 6.09691
|
CC1=C/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(C)=C5CCC(=O)O)C(CCC(=O)O)=C4C)C=C3C
| -0.262288
|
NYTFRCLQMSSFANRSWSRTDSVVWLGDLQTHRWSNDSATISFTKPWSQGKLSNQQWEKLQHMFQVYRVSFTRDIQELVKMMSPKEDYPIEIQLSAGCEMYPASESFLHVAFQGKYVVRFWGTSWQTVPGAPSWLDLPIKVLNADQGTSATVQMLLNDTCPLFVRGLLEAGKSDLEKQEKPVAWLSSVPGHRQLVCHVSGFYPKPVWVMWMRGDQEQQGTHRGDFLPNADETWYLQATLDVEAGEEAGLACRVKHSSLGGQDIILYW
|
CCCCCCCC(=O)N[C@H]([C@@H]([C@@H](CCCC(=O)NCCCCCCc1ccccc1)O)O)CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O
| 0.0497
| 7.303644
|
CCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCCCc1ccccc1
| 0.511323
|
APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTSDNNKYWLVKNSWGEEWGMGGYVKMAKDRRNHCGIASAASYPTV
|
N=CC1(CC1)NC(=O)[C@@H]1C[C@H](CN1C(=O)C1(CC1)c1ccc(cc1)Br)S(=O)(=O)c1ccccc1Cl
| 0.012
| 7.920819
|
N=CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(Br)cc3)CC2)CC1
| 0.906981
|
EQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMP
|
CC(OC(=O)N[C@@H]1C[C@H](C)N(c2c1cc(cc2)c1ccco1)C(=O)C)C
| 0.047
| 7.327902
|
CC(=O)N1c2ccc(-c3ccco3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
| 0.526875
|
SLVMSSPALPAFLLCSTLLVIKMYVVAIITGQVRLRKKAFANPEDALRHGGPQYCRSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPFVAWMHFLVFLVGRVAHTVAYLGKLRAPIRSVTYTLAQLPCASMALQILWEAARHL
|
CC(Oc1ccc(cc1)n1c(cc2c1ccc(c2)c1ccc(cc1)C(C)(C)C)C(=O)O)C
| 0.216
| 6.665546
|
CC(C)Oc1ccc(-n2c(C(=O)O)cc3cc(-c4ccc(C(C)(C)C)cc4)ccc32)cc1
| 0.102253
|
ATPHINAEMGDFADVVLMPGDPLRAKYIAETFLEDAREVNNVRGMLGFTGTYKGRKISVMGHGMGIPSCSIYTKELITDFGVKKIIRVGSCGAVLPHVKLRDVVIGMGACTDSKVNRIRFKDHDFAAIADFDMVRNAVDAAKALGIDARVGNLFSADLFYSPDGEMFDVMEKYGILGVEMEAAGIYGVAAEFGAKALTICTVSDHRQTTFNDMIKIALESVLLGDK
|
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)[C@H]1N=Nc2c1nc[nH]c2=O
| 5
| 5.30103
|
O=c1[nH]cnc2c1N=N[C@@H]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
| -0.77251
|
HMQEPLKVAFVYAGPVSDAGYTYAHDQGRLAMEKNLGAKVKSSYVENVPEGADAERVIRKLAADGNKLIFTTSFGFMNPTERVAKAFPNVVFEHATGVKLAKNLGVYESRQYEGTYLQGVLAAKMTKTGVIGFVGSFPVPEVIRNINAYTLGAQSVNPKIKTKVIWVSTWYDPAKERQAAETLIAQGADVLTQNTNSPATLQVAQEKGKYAFGCDADMSKFAPKAHLTASISNWGDFYTKTAQAVMAGTWKSEEVHWGMAEGMVKMAPLNAAVPPDAAKLFEEKKAAMVSGKIKPFQGPLKDQSGAVKVAAGSDLPLASLKGMNWYVQGVEGTIPK
|
N=C1NC(=O)C2=NC=N[C@@H]2N1
| 0.11
| 6.958607
|
N=C1NC(=O)C2=NC=N[C@@H]2N1
| 0.290128
|
SQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGETRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHL
|
Oc1cc(O)c2c(c1)oc(c(c2=O)O)C1=CC=C(C(=O)C1)O
| 0.055
| 7.259637
|
O=C1CC(c2oc3cc(O)cc(O)c3c(=O)c2O)=CC=C1O
| 0.483112
|
NPWTEYMAKYDIEEVHGSGIRVDLGEDAEVGTQYRLPSGKCPVFGKGIIIETTFLKPVAKDGGFAFPPTNPLISPMTLNGMRDFYKNNEYVKNLDELTLCSRHAGNMNPDNKNSNYKYPAVYDYNDKKCHILYIAAQENNGFCFRPAKDKLFENYTYLSKNVVDNWEEVCPRKNLENAKFGLWVDGNCEDIPHVNEFSANDLFECNKLVFELSASDQPKDRYKSHGKGYNWGNYNRETQKCEIFNVKPTCLINNSSYIATTALSHPIEVE
|
CSCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@H]3N(C(=O)[C@@H](NC1=O)C)CCC3)CCC2)CCC(=O)N)C)[C@H](CC)C)C(=O)O)CC1=CN=C2[C@H]1C=CC=N2)[C@H](O)C)[C@H](O)C
| 5
| 5.30103
|
CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC2=CN=C3N=CC=C[C@@H]23)NC(=O)[C@@H]([NH3+])CSSC[C@@H](C(=O)O)NC1=O
| -0.77251
|
LVPVYIYSPEYVSMCDSLAKIPKRASMVHSLIEAYALHKQMRIVKPKVASMEEMATFHTDAYLQHLQKVSQEGDDDHPDSIEYGLGYDCPATEGIFDYAAAIGGATITAAQCLIDGMCKVAINWSGGWHHAKKDEASGFCYLNDAVLGILRLRRKFERILYVDLDLHHGDGVEDAFSFTSKVMTVSLHKFSPGFFPGTGDVSDVGLGKGRYYSVNVPIQDGIQDEKYYQICESVLKEVYQAFNPKAVVLQLGADTISGDRLGCFNMTPVGIGKCLKYILQWQLATLILGGGGYNLANTARCWTYLTGVILGKTLSSEIPDHEFFTAYGPDYVLEITPSCRPDRNEPHRIQQILNYIKGNLKHVV
|
ONC(=O)c1cnc(nc1)N1CCC(CC1)C[NH2+]Cc1cn(c2c1cccc2)C
| 0.093
| 7.031517
|
Cn1cc(C[NH2+]CC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21
| 0.336869
|
TGLAADIRWTAYGVPHIRAKDERGLGYGIGYAYARDNACLLAEEIVTARGERARYFGSEGKSSAELDNLPSDIFYAWLNQPEALQAFWQAQTPAVRQLLEGYAAGFNRFLREADGKTTSCLGQPWLRAIATDDLLRLTRRLLVEGGVGQFADALVAAAPPGAEK
|
N#C[C@H](c1cccc(n1)Cl)c1ccc(cc1)Cl
| 0.04
| 7.39794
|
N#C[C@@H](c1ccc(Cl)cc1)c1cccc(Cl)n1
| 0.571775
|
MSVPTDGAVTTSQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV
|
OC(=O)Cc1cnc(s1)C[C@@]1(C)C[C@H](c2cccc(c2)Cl)[C@H](N(C1=O)[C@@H](C1CC1)CS(=O)(=O)C(C)(C)C)c1ccc(c(c1)F)Cl
| 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
|
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.