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
|
|---|---|---|---|---|---|
YSLFPNSPKWTSKVVTYRIVSYTRDLPHITVDRLVSKALNMWGKEIPLHFRKVVWGTADIMIGFARGAHGDSYPFDGPGNTLAHAFAPGTGLGGDAHFDEDERWTDGSSLGINFLYAATHELGHSLGMGHSSDPNAVMYPTYGNGDPQNFKLSQDDIKGIQKLYGKRSNS
|
CC(C[C@@H](C(=O)N[C@H]1Cc2cn(c3c2cccc3)CCCCCCNC1=O)CC(=O)O)C
| 0.85
| 6.070581
|
CC(C)C[C@H](CC(=O)O)C(=O)N[C@H]1Cc2cn(c3ccccc23)CCCCCCNC1=O
| -0.279167
|
DNLLFGDEIITNGSDWTPRPRIGPYTFVQQHLMIGTDPRTILKDLLPETIPPPELDDMTLWQIVINILSEPPKRKKRKDINTIEDAVKLLQESKKIIVLTGAGVSVSSGIPDFRSRDGIYARLAVDFPDLPDPQAMFDIEYFRKDPRPFFKFAKEIYPGQFQPSLCHKFIALSDKEGKLLRNYTQNIDTLEQVAGIQRIIQCHGSFATASCLICKYKVDCEAVRGDIFNQVVPRCPRCPADEPLAIMKPEIVFFGENLPEQFHRAMKYDKDEVDLLIVIGSSLKVRPVALIPSSIPHEVPQILINREPLPHLHFDVELLGDCDVIINELCHRLGGEYAKLSSNPVKLSEITEQYLFLPPNRYIFHGAEVY
|
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CCCCNC(=O)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)[NH3+])CC1=NC=NC1
| 7.3
| 5.136677
|
CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
| -0.877873
|
ADKELKFLVVDDFSTMRRIVRNLLKELGFNNVEEAEDGVDALNKLQAGGFGFIISDWNMPNMDGLELLKTIRADSAMSALPVLMVTAEAKKENIIAAAQAGASGYVVKPFTAATLEEKLNKIFEKLGM
|
OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)Cc1ccccc1)CC(C)C)CO)CC(=O)O)CC(C)C)CC(C)C)CC(=O)O)CC(=O)O)C(C)C)CCC(=O)N)CC(=O)O)CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H]([NH3+])C)C
| 67.400002
| 4.17134
|
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)[NH3+])C(C)C)C(C)C)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
| -1.49673
|
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE
|
CCOC(=O)Nc1cc(nn2c1nnc2C)c1ccc(c(c1)NS(=O)(=O)C)C
| 0.0418
| 7.378824
|
CCOC(=O)Nc1cc(-c2ccc(C)c(NS(C)(=O)=O)c2)nn2c(C)nnc12
| 0.55952
|
LKIEDFELHKMLGKGSFGKVFLAEFKKTNQFFAIKALKKDVVLMDDDVECTMVEKRVLSLAWEHPFLTHMFCTFQTKENLFFVMEYLNGGDLMYHIQSCHKFDLSRATFYAAEIILGLQFLHSKGIVYRDLKLDNILLDKDGHIKIADFGMCKENMLGDAKTNEFCGTPDYIAPEILLGQKYNHSVDWWSFGVLLYEMLIGQSPFHGQDEEELFHSIRMDNPFYPRWLEKEAKDLLVKLFVREPEKRLGVRGDIRQHPLFREINWEELERKEIDPPFRPKVKSPFDCSNFDKEFLNEKPRLSFADRALINSMDQNMFRNFSFMNPGMERLISH
|
O=C1NN=C2N([C@@H]1C)c1cc(NC3C[NH2+]C3)c(cc1OC2)C
| 0.055
| 7.259637
|
Cc1cc2c(cc1NC1C[NH2+]C1)N1C(=NNC(=O)[C@H]1C)CO2
| 0.483112
|
EAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGRAKLLGAEEVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPYRALMDEEDMDDVVDADEYLIPQ
|
C[NH+]1CCN(CC1)c1ccc(cc1)Nc1ncc2c(n1)n(C1CCCCC1)c(n2)Nc1ccccc1
| 0.004
| 8.39794
|
C[NH+]1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C5CCCCC5)c4n3)cc2)CC1
| 1.212854
|
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
|
NC(=N)C1=CC=C2C(=NC(=N2)c2ccccc2O)C1
| 3.4
| 5.468521
|
N=C(N)C1=CC=C2N=C(c3ccccc3O)N=C2C1
| -0.665135
|
QAVQPVDFRHHHFSDMEIFLRRYANEYPSITRLYSVGKSVELRELYVMEISDNPGIHEAGEPEFKYIGNMHGNEVVGRELLLNLIEYLCKNFGTDPEVTDLVQSTRIHIMPSMNPDGYEKSQEGDRGGTVGRNNSNNYDLNRNFPDQFFQVTDPPQPETLAVMSWLKTYPFVLSANLHGGSLVVNYPFDDDEQGIAIYSKSPDDAVFQQLALSYSKENKKMYQGSPCKDLYPTEYFPHGITNGAQWYNVPGGMQDWNYLNTNCFEVTIELGCVKYPKAEELPKYWEQNRRSLLQFIKQVHRGIWGFVLDATDGRGILNATISVADINHPVTTYKDGDYWRLLVQGTYKVTASARGYDPVTKTVEVDSKGGVQVNFTLSRT
|
NC(=N)NCCS[C@H](C(=O)O)CC(=O)O
| 0.034
| 7.468521
|
N=C(N)NCCS[C@@H](CC(=O)O)C(=O)O
| 0.617023
|
VEKVFFVTSPIYYVNAAPHIGHVYSTLITDVIGRYHRVKGERVFALTGTDEHGQKVAEAAKQKQVSPYDFTTAVAGEFKKCFEQMDYSIDYFIRTTNEQHKAVVKELWTKLEQKGDIYLGRYEGWYSISDESFLTPQNITDGVDKDGNPCKVSLESGHVVTWVSEENYMFRLSAFRERLLEWYHANPGCIVPEFRRREVIRAVEKGLPDLSVSRARATLHNWAIPVPGNPDHVYVWLDALTNYLTGSRLRVDESGKEVSLVDDFNELERFPADVHVIGKDILKFHAIYWPAFLLSAGLPLPKKIVAHGWWTKNVFDPVEKAEEFGYDALKYFLLRESGFSDDGDYSDKNMIARLNGELADTLGNLVMRCTSAKINVNGEWPSPAAYTEEDESLIQLIKDLPGTADHYYLIPDIQKAIIAVFDVLRAINAYVTDMAPWKLVKTDPERLRTVLYITLEGVRVTTLLLSPILPRKSVVIFDMLGVPEVHRKGIENFEFGAVPPGTRLGPAVEGEVLFSKRST
|
FC1=CCC2=NC(=NC2=N1)NCCC[NH2+][C@@H]1CCNc2c1cc(Cl)cc2Cl
| 0.01
| 8
|
FC1=CCC2=NC(NCCC[NH2+][C@@H]3CCNc4c(Cl)cc(Cl)cc43)=NC2=N1
| 0.957743
|
SGEYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRSV
|
O=C(Nc1nc2c(s1)cccc2)CSC1=N[C@H](N=N1)c1ccccc1C(=O)O
| 20
| 4.69897
|
O=C(CSC1=N[C@@H](c2ccccc2C(=O)O)N=N1)Nc1nc2ccccc2s1
| -1.158478
|
SLQPPPQQLIVNKTIDLPAVYQLNGGEEANPHAVKVLKELLSSKKGMLISIGEKGDKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERGTYYALQTFAQLLKDGKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLKFYGKNKMNTYIYGPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVDFVWAIHPGQDIKWNKEDRDLLLAKFEKMYQLGVRSFAVFFDDISGEGTNPQKQAELLNYIDEKFAQVKPDINQLVMCPTEYNKSWSNPNGNYLTTLGDKLNPSIQIMWTGDRVISDITRDGISWINERIKRPAYIWWNFPVSDYVRDHLLLGPVYGNDTTIAKEMSGFVTNPMEHAESSKIAIYSVASYAWNPAKYDTWQTWKDAIRTILPSAAEELECFAMHNSDLGPNGHGYRREESMDIQPAAERFLKAFKEGKNYDKADFETLQYTFERMKESADILLMNTENKPLIVEITPWVHQFKLTAEMGEEVLKMVEGRNESYFLRKYNHVKALQQQMFYIDQTSNQNPYQPGVKTATRVIKPLIDRTFATVVKFFNQKFNAHLDATTDYMPHKMISNVEQIKNLPLQVKANRVLISPANEVVKWAAGNSVEIELDAIYPGENIQINFGCTWGRLEISTDGKEWKTVDLKQKESRLSAGLQKAPVKFVRFTNVSDEEQQVYLRQFVLTIEK
|
C=CCNC1=N[C@H]2[C@@H](S1)O[C@@H]([C@H]([C@@H]2O)O)CO
| 0.0032
| 8.49485
|
C=CCNC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1
| 1.274981
|
SLFELGKMILQETGKNPAKSYGAYGCNCGVLGRGQPKDATDRCCYVHKCCYKKLTGCDPKKDRYSYSWKDKTIVCGENNPCLKELCECDKAVAICLRENLGTYNKKYRYHLKPFCKKADPC
|
OC(=O)/C=C/c1ccccc1
| 300
| 3.522879
|
O=C(O)/C=C/c1ccccc1
| -1.912445
|
ETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV
|
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
| 29
| 4.537602
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
| -1.261927
|
HMSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEE
|
Cc1ccc2c(c1)nc(n2c1ccccc1)CCc1nc(c2n1cccn2)C
| 0.21
| 6.677781
|
Cc1ccc2c(c1)nc(CCc1nc(C)c3ncccn13)n2-c1ccccc1
| 0.110096
|
KKCKYSFKCVNSLKEDHNQPLFGVQFNWHSKEGDPLVFATVGSNRVTLYECHSQGEIRLLQSYVDADADENFYTCAWTYDSNTSHPLLAVAGSRGIIRIINPITMQCIKHYVGHGNAINELKFHPRDPNLLLSVSKDHALRLWNIQTDTLVAIFGGVEGHRDEVLSADYDLLGEKIMSCGMDHSLKLWRINSKRMMNAIKESYDYNPNKTNRPFISQKIHFPDFSTRDIHRNYVDCVRWLGDLILSKSCENAIVCWKPGKMEDDIDKIKPSESNVTILGRFDYSQCDIWYMRFSMDFWQKMLALGNQVGKLYVWDLEVEDPHKAKCTTLTHHKCGAAIRQTSFSRDSSILIAVCDDASIWRWDRL
|
Cc1nn(c(c1)C)c1cc(ccc1N(=O)=O)N1CCc2c(C1)cccc2
| 8.76
| 5.057496
|
Cc1cc(C)n(-c2cc(N3CCc4ccccc4C3)ccc2[N+](=O)[O-])n1
| -0.928634
|
LRCMQCKTNGDCRVEECALGQDLCRTTIVRLWEEGEELELVEKSCTHSEKTNRTLSYRTGLKITSLTEVVCGLDLCNQGNSGRSRYLECISCGSSDMSCERGRHQSLQCRSPEEQCLDVVTHWIQRPKDDRHLRGCGYLPGCPGSNGFHNNDTFHFLKCCNTTKCNEGPILELENLPQNGRQCYSCKGQSTHGCSSEETFLIDCRGPMNQCLVATGTHEPKNQSYMVRGCATASMCQHAHLGDAFSMNHIDVSCCTKSGCNHPDLDVQ
|
[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)O)CCCC[NH3+])CO)CO)CC1=CN=C2[C@H]1C=CC=C2)CC(C)C)Cc1ccc(cc1)O)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])[NH3+])CO)CC(=O)O)CC1CCCCC1)Cc1ccccc1)CO
| 0.0164
| 7.785156
|
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@@H]12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)O
| 0.820011
|
GHMPEEVHHGEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNASDALDKIRYESLTDPSKLDSGKELKIDIIPNPQERTLTLVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVVVITKHNDDEQYAWESSAGGSFTVRADHGEPIGRGTKVILHLKEDQTEYLEERRVKEVVKKHSQFIGYPITLYL
|
OCc1c(O)c(cc(c1O)C(C)C)C(=O)n1cc2c(c1)cccc2
| 4.27
| 5.369572
|
CC(C)c1cc(C(=O)n2cc3ccccc3c2)c(O)c(CO)c1O
| -0.728569
|
KIPRGNGPYSVGCTDLMFDHTNKGTFLRLYYPSQDNDRLDTLWIPNKEYFWGLSKFLGTHWLMGNILRLLFGSMTTPANWNSPLRPGEKYPLVVFSHGLGAFRTLYSAIGIDLASHGFIVAAVEHRDRSASATYYFKDQSAAEIGDKSWLYLRTLKQEEETHIRNEQVRQRAKECSQALSLILDIDHGKPVKNALDLKFDMEQLKDSIDREKIAVIGHSFGGATVIQTLSEDQRFRCGIALDAWMFPLGDEVYSRIPQPLFFINSEYFQYPANIIKMKKCYSPDKERKMITIRGSVHQNFADFTFATGKIIGHMLKLKGDIDSNVAIDLSNKASLAFLQKHLGLHKDFDQWDCLIEGDDENLIPGTNINTT
|
Cc1ccc(cc1c1ccccc1C)Nc1nccs1
| 1.7
| 5.769551
|
Cc1ccccc1-c1cc(Nc2nccs2)ccc1C
| -0.472151
|
ENLYFQGASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSGG
|
N#Cc1cccc(c1)COc1ncccc1c1csc(c1)NC(=O)Cc1ccc(cc1)S(=O)(=O)CC
| 0.019
| 7.721246
|
CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3OCc3cccc(C#N)c3)cs2)cc1
| 0.77904
|
DKICLGHHAVSNGTKVNTLTERGVEVVNATETVERTNIPRICSKGKRTVDLGQCGLLGTITGPPQCDQFLEFSADLIIERREGSDVCYPGKFVNEEALRQILRESGGIDKEAMGFTYSGIRTNGATSSCRRSGSSFYAEMKWLLSNTDNAAFPQMTKSYKNTRKNPALIVWGIHHSGSTAEQTKLYGSGNKLVTVGSSNYQQSFVPSPGARTQVNGQSGRIDFHWLMLNPNDTVTFSFNGAFIAPDRASFLRGKSMGIQSGVQVDADCEGDCYYSGGTIISNLPFQNIDSRAVGKCPRYVKQRSLLLATGMKNVPE
|
OC[C@H]([C@H]([C@@H]1O[C@](O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O
| 1,000
| 3
|
CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
| -2.247652
|
ADTIVAVELDTYPNTDIGDPSYPHIGIDIKSVRSKKTAKWNMQNGKVGTAHIIYNSVDKRLSAVVSYPNADSATVSYDVDLDNVLPEWVRVGLSASTGLYKETNTILSWSFTSKLKSNSTHETNALHFMFNQFSKDQKDLILQGDATTGTDGNLELTRVSSNGSPQGSSVGRALFYAPVHIWESSAVVASFEATFTFLIKSPDSHPADGIAFFISNIDSSIPSGSTGRLLGLFPDAN
|
OC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)O)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)[NH3+])Cc1ccccc1)Cc1ccc(cc1)O)Cc1ccc(cc1)O)Cc1ccc(cc1)O)C
| 100
| 4
|
CC(C)[C@H](NC(=O)[C@@H]([NH3+])CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)O
| -1.606573
|
SELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSSKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNAT
|
COc1cc(CNC(=O)Cc2nnn(c2)CCNc2c3ccccc3nc3c2ccc(c3)Cl)ccc1O
| 0.00718
| 8.143875
|
COc1cc(CNC(=O)Cc2cn(CCNc3c4ccccc4nc4cc(Cl)ccc34)nn2)ccc1O
| 1.049978
|
MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIM
|
CCc1oc2c(c1C(=O)c1cc(Br)c(c(c1)Br)O)ccc(c2)S(=O)(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1
| 8
| 5.09691
|
CCc1oc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
| -0.903367
|
SMIPDFMSFTSHIDELYESAKKQSGGKVADYIPQLAKFSPDLWGVSVCTVDGQRHSTGDTKVPFCLQSCVKPLKYAIAVNDLGTEYVHRYVGKEPSGLNKLFLNEDDKPHNPMVNAGAIVVTSLIKQGVNNAEKFDYVMQFLNKMAGNEYVGFSNATFQSERESGDRNFAIGYYLKEKKCFPEGTDMVGILDFYFQLCSIEVTCESASVMAATLANGGFCPITGERVLSPEAVRNTLSLMHSCGMYDFSGQFAFHVGLPAKSGVAGGILLVVPNVMGMMCWSPPLDKMGNSVKGIHFCHDLVSLCNFHNYD
|
CCCc1nnc(s1)N
| 11.1
| 4.954677
|
CCCc1nnc(N)s1
| -0.994549
|
MDKNELVQKAKLAEQAERYDDMAACMKSVTEQGAELSNEERNLLSVAYKNVVGARRSSWRVVSSIEQKTEGAEKKQQMAREYREKIETELRDICNDVLSLLEKFLIPNASQAESKVFYLKMKGDYYRYLAEVAAGDDKKGIVDQSQQAYQEAFEISKKEMQPTHPIRLGLALNFSVFYYEILNSPEKACSLAKTAFDEAIAELDTLSEESYKDSTLIMQLLRDNLTLWTS
|
CCCC[C@@](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)C)CC(C)C)CC(=O)O)CC(C)C)(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@](NC(=O)CNC(=O)[C@H](CCC(=O)N)[NH3+])(CCCC)C)CC(C)C)CC(=O)O)C
| 0.55
| 6.259637
|
CCCC[C@](C)(NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@](C)(CCCC)NC(=O)CNC(=O)[C@@H]([NH3+])CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O
| -0.157967
|
NIVTLTRFVMEQGRKARGTGEMTQLLNSLCTAVKAISTAVRKAGIAHLYGIAGVKKLDVLSNDLVINVLKSSFATCVLVTEEDKNAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSIGTIFGIYRKNSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMVNGVNCFMLDPAIGEFILVDRNVKIKKKGSIYSINEGYAKEFDPAITEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFMYPANKKSPKGKLRLLYECNPMAYVMEKAGGLATTGKEAVLDIVPTDIHQRAPIILGSPEDVTELLEIYQKHA
|
CCOc1cc2c(ncnc2cc1OCC)Nc1cccc(c1)c1csc(n1)CO
| 0.83
| 6.080922
|
CCOc1cc2ncnc(Nc3cccc(-c4csc(CO)n4)c3)c2cc1OCC
| -0.272538
|
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ
|
OC(=O)/C=C/c1ccc(cc1)B(O)O
| 4.2
| 5.376751
|
O=C(O)/C=C/c1ccc(B(O)O)cc1
| -0.723967
|
KKLFLKRDNLLIADIELGCGNFGSVRQGVYRKQIDVAIKVLKQGTEKADTEEMMREAQIMHQLDNPYIVRLIGVCQAEALMLVMEMAGGGPLHKFLVGKREEIPVSNVAELLHQVSMGMKYLEEKNFVHRDLAARNVLLVNRHYAKISDFGLSKALGADDSYYTARSAGKWPLKWYAPECINFRKFSSRSDVWSYGVTMWEALSYGQKPYKKMKGPEVMAFIEQGKRMECPPECPPELYALMSDCWIYKWEDRPDFLTVEQRMRACYYSLASKVEGHHHHHH
|
C[NH2+][C@@H]1C[C@H]2O[C@]([C@@H]1OC)(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O
| 0.0558
| 7.253366
|
C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
| 0.479091
|
MTMMDMNFKYCHKIMKKHSKSFSYAFDLLPEDQRKAVWAIYAVCRKIDDSIDIQFLNQIKEDIQSIEKYPYEYHHFQSDRRIMMALQHVAQHKNIAFQSFYNLIDTVYKDQHFTMFETDAELFGYCYGVAGTVGEVLTPILSDHETHQTYDVARRLGESLQLINILRDVGEDFENERIYFSKQRLKQYEVDIAEVYQNGVNNHYIDLWEYYAAIAEKDFRDVMDQIKVFSIEAQPIIELAARIYIEILDEVRQANYTLHERVFVEKRKKAKLFHEINSKY
|
C/C(=C\C[NH2+]CC[NH2+][C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3)/C/C=C/C(C)C
| 0.36
| 6.443697
|
C/C(=C\C[NH2+]CC[NH2+][C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C/C=C/C(C)C
| -0.03997
|
ADCGLRPLFEKKSLEDKTERELLESY
|
OC[C@@H](NC(=O)CN1CCC[C@@H](C1=O)NS(=O)(=O)Cc1ccccc1)C[C@@H]1CCCN(C1)C(=N)N
| 0.00032
| 9.49485
|
N=C(N)N1CCC[C@@H](C[C@@H](CO)NC(=O)CN2CCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1
| 1.91606
|
ECISVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTLDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKKKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDFGIANQMQPDGTVNYMPPEAIKDMSISPKSDVWSLGCILYYMTYGKTPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQIQ
|
O=C(c1ccc(cc1)c1cnc2n1ccnc2NCc1cccs1)NC1CC1
| 0.058
| 7.236572
|
O=C(NC1CC1)c1ccc(-c2cnc3c(NCc4cccs4)nccn23)cc1
| 0.468325
|
KQTGYLTIGGQRYQAEINDLENLGEMGSGTCGQVWKMRFRKTGHVIAVKQMRRSGNKEENKRILMDLDVVLKSHDCPYIVQCFGTFITNTDVFIAMELMGTCAEKLKKRMQGPIPERILGKMTVAIVKALYYLKEKHGVIHRDVKPSNILLDERGQIKLCDFGISGRLAGCAAYMAPERIDPPYDIRADVWSLGISLVELATGQFPYKNCKTDFEVLTKVLQEEPPLLPGHMGFSGDFQSFVKDCLTKDHRKRPKYNKLLEHSFIKRYETLEVDVASWFKDVMAKT
|
CCC(=O)N1CCC[C@H](C1)n1nc(c2c1ncnc2N)c1c[nH]c2-c(c1)ccn2
| 0.019
| 7.721246
|
CCC(=O)N1CCC[C@@H](n2nc(-c3c[nH]c4nccc-4c3)c3c(N)ncnc32)C1
| 0.77904
|
SDEEILEKLRSIVSVGDPKKKYTRFEKIGQGASGTVYTAMDVATGQEVAIKQQPKKELIINEILVMRENKNPNIVNYLDSYLVGDELWVVMEYLAGGSLTDVVTETCMDEGQIAAVCRECLQALEFLHSNQVIHRNIKSDNILLGMDGSVKLTDFGFCAQITPEQSKRSTMVGTPYWMAPEVVTRKAYGPKVDIWSLGIMAIEMIEGEPPYLNENPLRALYLIATNGTPELQNPEKLSAIFRDFLNRCLEMDVEKRGSAKELLQHQFLKIAKPLSSLTPLIAAAKEAT
|
[NH3+]C1CCN(CC1)c1nc(Nc2n[nH]c(c2)C2CC2)c2c(n1)ccs2
| 0.022
| 7.657578
|
[NH3+]C1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3sccc3n2)CC1
| 0.738223
|
IIIATKNGKVRGMQLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDQYTKAEEILSRSIVKRWANFAKYGNPQETQNQSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKV
|
CCCC[NH2+][C@H](C(=O)NCC[C@@H]1CC[C@H](CC1)[NH+](C)C)CC1=C2CC=CC=C2N=C1
| 0.014
| 7.853872
|
CCCC[NH2+][C@@H](CC1=C2CC=CC=C2N=C1)C(=O)NCC[C@H]1CC[C@H]([NH+](C)C)CC1
| 0.864063
|
HHSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGVQEDAASLRAFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASQLDLSGWFVAGYSGGDIYHSL
|
CCc1ccc(o1)/C=C/1\S/C(=N\[C@H](c2[nH]nnn2)c2ccc(cc2)F)/NC1=O
| 9.7
| 5.013228
|
CCc1ccc(/C=C2\S/C(=N\[C@@H](c3ccc(F)cc3)c3nnn[nH]3)NC2=O)o1
| -0.957013
|
RMKQLEDKVEELLSKAYHLENEVARLKKLVG
|
c1ccccc1
| 800
| 3.09691
|
c1ccccc1
| -2.185525
|
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNVPRLMTQDCLQQSRKVGDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP
|
COc1ccc(c(n1)C(=O)Nc1cccc(c1)C(=O)N)c1ccc(cc1C(=O)O)C(=O)N[C@@H](C(C)(C)C)CO
| 0.175
| 6.756962
|
COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2cccc(C(N)=O)c2)n1
| 0.160857
|
VEYLQVPSASMGRDIKVQFQGGGPHAVYLLDGLRAQDDYNGWDINTPAFEEYYQSGLSVIMPVGGQSSFYTDWYQPSQSNGQNYTYKWETFLTREMPAWLQANKGVSPTGNAAVGLSMSGGSALILAAYYPQQFPYAASLSGFLNPSEGWWPTLIGLAMNDSGGYNANSMWGPSSDPAWKRNDPMVQIPRLVANNTRIWVYCGNGTPSDLGGDNIPAKFLEGLTLRTNQTFRDTYAADGGRNGVFNFPPNGTHSWPYWNEQLVAMKADIQHVLNG
|
COC(=O)[C@H]([C@@H](/C=C/[P@@](=O)(OC)O)CC)C(=O)C
| 15
| 4.823909
|
CC[C@H](/C=C/[P@](=O)(O)OC)[C@H](C(C)=O)C(=O)OC
| -1.078382
|
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE
|
ClC1=C[C@H](C=NC1=O)c1nc(nn1c1ncccc1C)c1ccccc1
| 4.7
| 5.327902
|
Cc1cccnc1-n1nc(-c2ccccc2)nc1[C@H]1C=NC(=O)C(Cl)=C1
| -0.755283
|
TGLSKEELLKVAGSPGWVRTRWALLLLFWLGWLGMLAGAVVIIVRAPRCRELPAQKWWHTGALYRIGDLQAFQGHGAGNLAGLKGRLDYLSSLKVKGLVLGPIHKNQKDDVAQTDLLQIDPNFGSKEDFDSLLQSAKKKSIRVILDLTPNYRGENSWFSTQVDTVATKVKDALEFWLQAGVDGFQVRDIENLKDASSFLAEWQNITKGFSEDRLLIAGTNSSDLQQILSLLESNKDLLLTSSYLSDSGSTGEHTKSLVTQYLNATGNRWCSWSLSQARLLTSFLPAQLLRLYQLMLFTLPGTPVFSYGDEIGLDAAALPGQPMEAPVMLWDESSFPDIPGAVSANMTVKGQSEDPGSLLSLFRRLSDQRSKERSLLHGDFHAFSAGPGLFSYIRHWDQNERFLVVLNFGDVGLSAGLQASDLPASASLPAKADLLLSTQPGREEGSPLELERLKLEPHEGLLLRFPYAA
|
OC(=O)[C@@]1(C[C@H]2C[C@@H]1C=C2)[NH3+]
| 155.100006
| 3.809388
|
[NH3+][C@@]1(C(=O)O)C[C@@H]2C=C[C@H]1C2
| -1.72877
|
LPYDASKWEFPRDRLKLGKPLGRQVIEADAFGIDKTATCRTVAVKMLTHSEHRALMSELKILIHIGHHLNVVNLLGACTKPGGPLMVIVEFCKFGNLSTYLRSKRNEFVPYDFLTLEHLICYSFQVAKGMEFLASRKCIHRDLAARNILLSEKNVVKICDFPLKWMAPETIFDRVYTIQSDVWSFGVLLWEIFSLGASPYPGVKIDEEFCRRLKEGTRMRAPDYTTPEMYQTMLDCWHGEPSQRPTFSELVEHLGNLLQAN
|
COc1ccc(cc1Nc1ncc(o1)c1cccc(c1)c1ccccn1)S(=O)(=O)CC
| 0.022
| 7.657578
|
CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(-c4ccccn4)c3)o2)c1
| 0.738223
|
DDEYTKLLHDGIQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQDMNFINNYKIDCPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLELTNYLEDIEIFALFISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSVMERHHFAQAIAILNTHGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRIFKDLQKMAEVGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELIYKEFFSQGDLEKAMGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDLFPKAAELYERVASNREHWTKVSHKFTIRGLPSNNSLDFL
|
COc1ccccc1CCOc1cncc2n1c(nn2)CC(C)C
| 0.3896
| 6.409381
|
COc1ccccc1CCOc1cncc2nnc(CC(C)C)n12
| -0.061969
|
SQEDFELIQRIGSGTYGDVYKARNVNTGELAAIKVIKLEPGEDFAVVQQEIIMMKDCKHPNIVAYFGSYLRRDKLWICMEFCGGGSLQDIYHVTGPLSELQIAYVSRETLQGLYYLHSKGKMHRDIKGANILLTDNGHVKLADFGVSAQITATIAAFIGTPYWMAPEVAAVERKGGYNQLCDLWAVGITAIELAELQPPMFDLHPMRALFLMTKSNFQPPKLKDKMKWSNSFHHFVKMALTKNPKKRPTAEKLLQHPFVTQHLTRSLAIELLDKVNNPSTYHDFDDDDPEPLVAVPHR
|
Nc1ncc(cc1OCc1ccncc1)c1cnc(s1)C1CC[NH2+]CC1
| 0.11
| 6.958607
|
Nc1ncc(-c2cnc(C3CC[NH2+]CC3)s2)cc1OCc1ccncc1
| 0.290128
|
ASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV
|
Nc1nc(SCCc2ccccc2)c2=NCN=c2n1
| 0.17
| 6.769551
|
Nc1nc(SCCc2ccccc2)c2c(n1)=NCN=2
| 0.168928
|
TNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPT
|
COc1cc(ccc1Nc1ncc2c(n1)N(C(C)C)c1ccccc1C(=O)N2C)C(=O)N1CCC(CC1)[N@@H+]1CC[N@H+](CC1)C
| 4.59
| 5.338187
|
COc1cc(C(=O)N2CCC([NH+]3CC[NH+](C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C(C)C)c1ccccc1C(=O)N2C
| -0.748689
|
AMGSMAEAEGESLESWLNKATNPSNRQEDWEYIIGFCDQINKELEGPQIAVRLLAHKIQSPQEWEALQALTVLEACMKNCGRRFHNEVGKFRFLNELIKVVSPKYLGDRVSEKVKTKVIELLYSWTMALPEEAKIKDAYHMLKRQGIVQSDPPIPVDRTLI
|
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](NC(=O)[C@@H](NC(=O)[C@H](CO)[NH3+])CC(=O)O)CCC(=O)O)CC(=O)O)CC(C)C)CC(C)C)CC1=NC=NC1)C
| 10
| 5
|
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]([NH3+])CO)C(=O)O
| -0.965494
|
VKKLINSQISLLIGKGLHEFDSLRDPEVNDFRTKMRQFCEEAAAHRQQLGWVEWLQYSFPLQLEPNRALLVNVKFEGSEESFTFQVSTKDMPLALMACALRKKATVFRQQPEEYALQVNGRHEYLYGNYPLCHFQYICSCLHSGLTPHLTMVHSSSILAMRDEQSNLWSLEQPFSIELIEGRKVNAMKLVVQAGLFHGNEMLCKTVSSSEVNVCSEPVWKQRLEFDISVCDLPRMARLCFALYAVVCPIAWANLMLFDYKDQLKTGERCLYMWPSVLLNPAGTVRGNPNTESAAALVIYLPEVAPVYFPALEKILELLREILEYEHEKDLVWKMRHEVQEHFPEALARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCYVGSFAIKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLGRALANRKIGHFLFWHLRSEMHVPSVALRFGLIMEAYCRGSTHHMKVLMKQGEALSKLKALNDFVKVSSQKTTKPQTKEMMHMCMRQETYMEALSHLQSPLDPSTLLEEVCVEQCTFMDSKMKPLWIMYSSEEAGSAGNVGIIFKNGDDLRQDMLTLQMIQLMDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLHSDTIANIQLNKSNMAATAAFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIMIRESGQLFHIDFGHFLGNRVPFILTYDFVHVIQQGKTNNSEKFERFRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALGKTEEEALKHFRVKFNEALRE
|
CC[C@@H](c1nc2cccc(c2c(=O)n1c1ccccc1)F)Nc1[nH]cnc2-c1ncn2
| 0.019
| 7.721246
|
CC[C@H](Nc1[nH]cnc2ncnc1-2)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
| 0.77904
|
PILKEILIEAPSYAPNSFTFDSTNKGFYTSVQDGRVIKYEGPNSGFVDFAYASPYWNKAFCENSTDAEKRPLCGRTYDISYNLQNNQLYIVDCYYHLSVVGSEGGHATQLATSVDGVPFKWLYAVTVDQRTGIVYFTDVSTLYDDRGVQQIMDTSDKTGRLIKYDPSTKETTLLLKELHVPGGAEVSADSSFVLVAEFLSHQIVKYWLEGPKKGTAEVLVKIPNPGNIKRNADGHFWVSSSEELDGNMHGRVDPKGIKFDEFGNILEVIPLPPPFAGEHFEQIQEHDGLLYIGTLFHGSVGILVY
|
C=C[C@H]1[C@@H](OC=C([C@H]1CC[NH2+]CCC1=CN=C2C1=CCC=C2)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
| 0.003
| 8.522879
|
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC[NH2+]CCC1=CN=C2C=CCC=C12
| 1.292949
|
LRVGNRYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLECVKTKHPQLHIESKIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNML
|
Fc1ccc(cc1)c1nn(cc1c1ccnc2c1C(=O)N(C2)C)C
| 0.008
| 8.09691
|
CN1Cc2nccc(-c3cn(C)nc3-c3ccc(F)cc3)c2C1=O
| 1.01987
|
PQFSLWRRPVVTAHIEGQPVEVLLDTGADDSIVTGIELGPHYTPKIVGGIGGFINTKEYKNVKIEVLGKRIKGTIMTGDTPINIFGRNLLTALGMSLNL
|
O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@H](c1ncc[nH]1)C(C)C)Cc1ccccc1)O)Cc1ccccc1
| 0.96
| 6.017729
|
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1ncc[nH]1
| -0.313049
|
ETLEQVHLTEDGGVVKTILRKGEGGEENAPKKGNEVTVHYVGKLESSGKVFDSSRERNVPFKFHLGQGEVIKGWDICVASMTKNEKCSVRLDSKYGYGEEGCGESIPGNSVLIFEIELISFRE
|
CCC[C@@H]1/C=C(\C)/C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@@H](C[C@@H]2OC)C)[C@@H](C(=O)N2[C@H](C(=O)O[C@@H]([C@@H]([C@H](C[C@@H]1O)O)C)/C(=C/[C@@H]1CC[C@H]([C@@H](C1)OC)O)/C)CCCC2)O
| 0.16
| 6.79588
|
CCC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)([C@H](O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)C[C@@H]1O)[C@H](C)C[C@@H]2OC
| 0.185807
|
RVRDFVAKLANNTHQHVFGSVSLSWVGDSTGVILVLTTFHVPGQSKLYRSEDYGKNFKDITDLINNTFIRTEFGMAIGPENSGKVVLTAEVSGGSRGGRIFRSSDFAKNFVQTDLPFHPLTQMMYSPQNSDYLLALSTENGLWVSKNFGGKWEEIHKAVCLAKWGSDNTIFFTTYANGSCKADLGALELWRTSDLGKSFKTIGVKIYSFGLGGRFLFASVMADKDTTRRIHVSTDQGDTWSMAQLPSVGQEQFYSILAANDDMVFMHVDEPGDTGFGTIFTSDDRGIVYSKSLDRHLYTTTGGETDFTNVTSLRGVYITSVLSEDNSIQTMITFDQGGRWTHLRKPENSECDATAKNKNECSLHIHASYSISQKLNVPMAPLSEPNAVGIVIAHGSVGDAISVMVPDVYISDDGGYSWTKMLEGPHYYTILDSGGIIVAIEHSSRPINVIKFSTDEGQCWQTYTFTRDPIYFTGLASEPGARSMNISIWGFTWVSYTIDFKDILERNCEEKDYTIWLAHSTDPEDYEDGCILGYKEQFLRLRKSSMCQNGRDYVVTKQPSICLCSLEDFLCDFGYYRPENDSKCVEQPELKGHDLEFCLHLTTNGYRKIPGDKCQGGVNPVREVKDLKKKCTSNFLSPE
|
CC(CC[N@H+]1[NH2+]NC(=O)C1)C
| 63
| 4.200659
|
CC(C)CC[N@@H+]1CC(=O)N[NH2+]1
| -1.477934
|
ALRWGIVSVGLISSDFTAVLQTLPRSEHQVVAVAARDLSRAKEFAQKHDIPKAYGSYEELAKDPNVEVAYVGTQHPQHKAAVMLCLAAGKAVLCEKPMGVNAAEVREMVTEARSRGLFLMEAIWTRFFPASEALRSVLAQGTLGDLRVARAEFGKNLTHVPRAVDWAQAGGALLDLGIYCVQFISMVFGGQKPEKISVMGRRHETGVDDTVTVLLQYPGEVHGSFTCSITAQLSNTASVSGTKGMAQLLNPCWCPTELVVKGEHKEFLLPPVPKNCNFDNGAGMSYEAKHVRECLRKGLKESPVIPLVESELLADILEEVRRAIGVTFPQD
|
CC(=O)c1ccc(cc1)O
| 0.97
| 6.013228
|
CC(=O)c1ccc(O)cc1
| -0.315935
|
YDNREIVMKYIHYKLSQRGYEWDVVHLALRQAGDDFSRRYRGDFAEMSSQLHLTPFTARGRFATVVEELFRDGVNWGRIVAFFEFGGVMCVESVNREMSPLVDNIALWMTEYLNRHLHTWIQDNGGWDAFVELYG
|
CCCCN(C(=O)c1nn(c(c1Cl)C)c1ccc(cc1C(=O)N1CCc2c(C1)cccc2)C(=O)NS(=O)(=O)c1ccc2c(c1)cc(cc2)I)CCCC
| 0.037
| 7.431798
|
CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccc(I)cc4c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
| 0.593481
|
HMIQAYLGLGSNIGDRESQLNDAIKILNEYDGISVSNISPIYETAPVGYTEQPNFLNLCVEIQTTLTVLQLLECCLKTEECLHRIRKERWGPRTLDVDILLYGEEMIDLPKLSVPHPRMNERAFVLIPLNDIAANVVEPRSKLKVKDLVFVDDSVKRYK
|
O=C(c1ccc(cc1)c1ccccc1)CSc1nc2c([nH]1)c(=O)[nH]c(=N)[nH]2
| 0.81
| 6.091515
|
N=c1[nH]c(=O)c2[nH]c(SCC(=O)c3ccc(-c4ccccc4)cc3)nc2[nH]1
| -0.265747
|
GWNAYIDNLMADGTCQDAAIVGYKDSPSVWAAVPGKTFVNITPAEVGVLVGKDRSSFYVNGLTLGGQKCSVIRDSLLQDGEFSMDLRTKSTGGAPTFNVTVTKTDKTLVLLMGKEGVHGGLINKKCYEMASHLRRSQY
|
OC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1
| 90
| 4.045757
|
O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1
| -1.577239
|
GPLGSDTKLYCICKTPYDESKFYIGCDRCQNWYHGRCVGILQSEAELIDEYVCPQCQSTEDA
|
[NH3+]CCCC[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)CCCC[NH3+])[C@H](O)C)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N)CCCC[N+](C)(C)C)CCC(=O)N)C)CCCNC(=N)N
| 2.7
| 5.568636
|
C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
| -0.600953
|
DKICLGHHAVSNGTKVNTLTERGVEVVNATETVERTNVPRICSKGKRTVDLGQCGLLGTITGPPQCDQFLEFSADLIIERREGSDVCYPGKFVNEEALRQILRESGGIDKETMGFTYSGIRTNGTTSACRRSGSSFYAEMKWLLSNTDNAAFPQMTKSYKNTRKDPALIIWGIHHSGSTTEQTKLYGSGNKLITVGSSNYQQSFVPSPGARPQVNGQSGRIDFHWLILNPNDTVTFSFNGAFIAPDRASFLRGKSMGIQSEVQVDANCEGDCYHSGGTIISNLPFQNINSRAVGKCPRYVKQESLLLATGMKNVPE
|
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O)[C@@H]([C@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)O)O
| 0.5
| 6.30103
|
CC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]3O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
| -0.131431
|
KRAIYPGTFDPITNGHIDIVTRATQMFDHVILAIAASPSKKPMFTLEERVALAQQATAHLGNVEVVGFSDLMANFARNQHATVLIRGLRAVADFEYEMQLAHMNRHLMPELESVFLMPSKEWSFISSSLVKEVARHQGDVTHFLPENVHQALMAKLA
|
C=Cc1cncn1[C@@H]1c2ccccc2C(=O)OC1(C)C
| 136
| 3.866461
|
C=Cc1cncn1[C@@H]1c2ccccc2C(=O)OC1(C)C
| -1.692182
|
DPKIVNIGAVLSTKKHEQIFREAVNQANKRHFTRKIQLQATSVTHRPNAIQMALSVCEDLISSQVYAILVSHPPAHLTPTPISYTAGFYRIPVIGLTTRMSIYSDKSIHLSFLRTVPPYSHQALVWFEMMRLFNWNHVILIVSDDHEGRAAQKKLETLLEGGPKADKVLQFEPGTKNLTALLLEAKELEARVIILSASEDDATAVYKSAAMLDMTGAGYVWLVGEREISGSALRYAPDGIIGLQLINGKNESAHISDAVAVVAQAIHELFEMENITDPPRGCVGNTNIWKTGPLFKRVLMSSKYPDGVTGRIEFNEDGDRKFAQYSIMNLQNRKLVQVGIFNGSYIIQNDRKIIWPGG
|
O[C@@H](C[N@@H+](CC(C)C)CCc1ccc(c(c1)Cl)Cl)COc1ccc(cc1)NS(=O)(=O)C
| 0.175
| 6.756962
|
CC(C)C[N@@H+](CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1
| 0.160857
|
GPSCKHCKDDVNRLCRVCACHLCGGRQDPDKQLMCDECDMAFHIYCLDPPLSSVPSEDEWYCPECR
|
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)[NH3+])CCCNC(=N)N
| 2.2
| 5.657578
|
CC(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)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O
| -0.543935
|
DDWEIPDGQITVGQRIGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKFEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLATVKSRSGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARSLPK
|
CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)Nc1cnc(c(c1)Br)N)F
| 0.11
| 6.958607
|
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc(N)c(Br)c2)c1F
| 0.290128
|
SGSMKDYDELLKYYELHETIGTAKVKLACHILTGEMVAIKIMDKNIKTEIEALKNLRHQHICQLYHVLETANKIFMVLEYCPGGELFDYIISQDRLSEEETRVVFRQIVSAVAYVHSQGYAHRDLKPENLLFDEYHKLKLIDFGLGSLAYAAPELIQGKGSEADVWSMGILLYVLMCGFLPFDDDNVMALYKKIMRGKYDVPKWLSPSSILLLQQMLQVDPKKRISMKNLLNHPWIMQDYNYPVEWQSKNPFIHLDDDCVTELSVHHRNNRQTMEDLISLWQYDHLTATYLLLLAKKARGKPVRLR
|
O[C@@H]1N(c2c(C1(C)C)cnc(n2)Nc1cccc(c1)C[NH+]1CCCC1)[C@H]1CCc2c1cccc2O
| 0.0014
| 8.853872
|
CC1(C)c2cnc(Nc3cccc(C[NH+]4CCCC4)c3)nc2N([C@H]2CCc3c(O)cccc32)[C@H]1O
| 1.505142
|
PTFNPPVPYFGRLQGGLTARRTIIIKGYVPPTGKSFAINFKVGSSGDIALHINPRMGNGTVVRNSLLNGSWGSEEKKITHNPFGPGQFFDLSIRCGLDRFKVYANGQHLFDFAHRLSAFQRVDTLEIQGDVTLSYVQI
|
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)OS(=O)(=O)O)O
| 1,400
| 2.853872
|
O=S(=O)(O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
| -2.341331
|
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE
|
Cc1cccc(c1)CC1=C2CC(=C(C=C2N=N1)O)C(=O)N(Cc1ccccc1)C
| 0.25
| 6.60206
|
Cc1cccc(CC2=C3CC(C(=O)N(C)Cc4ccccc4)=C(O)C=C3N=N2)c1
| 0.061553
|
TQQPIVTGTSVISMKYDNGVIIAADNLGSYGSLLRFNGVERLIPVGDNTVVGISGDISDMQHIERLLKDLVTENAYDNPLADAEEALEPSYIFEYLATVMYQRRSKMNPLWNAIIVAGVQSNGDQFLRYVNLLGVTYSSPTLATGFGAHMANPLLRKVVDRESDIPKTTVQVAEEAIVNAMRVLYYRDARSSRNFSLAIIDKNTGLTFKKNLQVENMKWDFAKDIKGYGTQKI
|
O=C(N[C@H](C(=O)O)C(C)C)N[C@H](C(=O)N[C@H]1CCCCNC(=O)CC[C@@H](NC1=O)C(C)C)C(C)C
| 7.8
| 5.107905
|
CC(C)[C@H](NC(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)CC[C@H](C(C)C)NC1=O)C(C)C)C(=O)O
| -0.896318
|
EMQLTPFLILLRKTLEQLQEKDTGNIFSEPVPLSEVPDYLDHIKKPMDFFTMKQNLEAYRYLNFDDFEEDFNLIVSNCLKYNAKDTIFYAAVRLREQGGAVLRQARRQAEKM
|
CCN1C(=O)C(=C)Nc2c1ccc(c2)C(=O)N[C@H](c1cnn(c1C)C)C
| 20
| 4.69897
|
C=C1Nc2cc(C(=O)N[C@@H](C)c3cnn(C)c3C)ccc2N(CC)C1=O
| -1.158478
|
VPTGGDDPTKIAMLGLTFDDVLLLPAASDVLPANADTSSQLTKKIRLKVPLVSSAMDTVTEARMAIAMARAGGMGVLHRNLPVAEQAAQVETVKRSGGLLVGAAVGVGDDAWERAMALRDAGVDVLVVDTAHAHNRKVLDMVHRLKTTVGDEIEVVGGNVATRAAAAALVEAGADAVKVGVGPGSICTTRVVAGVGAPQITAILEAVAACAPHGVPVIADGGLQYSGDIAKALAAGASTAMLGSLLAGTAESPGELILVNGKQFKSYRGMGSLGAMQLVPEGIEGRVPFRGPLSTVIHQLVGGLRAAMGYTGSATIEELQQAQFVQITAAG
|
O=C(N1CCN(CC1)S(=O)(=O)c1cccc2c1ccnc2)Nc1cccc(c1Cl)Cl
| 0.9
| 6.045757
|
O=C(Nc1cccc(Cl)c1Cl)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1
| -0.295081
|
TTIVGVKFNNGVVIAADTRSTQGPIVADKNCAKLHRISPKIWCAGAGTAADTEAVTQLIGSNIELHSLYTSREPRVVSALQMLKQHLFKYQGHIGAYLIVAGVDPTGSHLFSIHAHGSTDVGYYLSLGSGSLAAMAVLESHWKQDLTKEEAIKLASDAIQAGIWNDLGSGSNVDVCVMEIGKDAEYLRNYLTPNVREEKQKSYKFPRGTTAVLKESIVNICD
|
OC[C@H]([C@@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[NH+]1CCOCC1)CCc1ccccc1)CC(C)C)Cc1ccccc1)CC(C)C)O)C
| 0.113
| 6.946921
|
CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)C[NH+]1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@H](C)CO
| 0.282636
|
MADLELERAADVRWEEQAEISGSSLEDGAYRIKQKGILGYSQIGAGVYKEGTFHTMWHVTRGAVLMHKGKRIEPSWADVKKDLISYGGGWKLEGEWKEGEEVQVLALEPGKNPRAVQTKPGLFKTNTGTIGAVSLDFSPGTSGSPIVDKKGKVVGLYGIANTEK
|
[NH3+]Cc1ccc(cc1)c1ncc(nc1c1ccc(cc1)c1cocc1)OCC1CC[NH2+]CC1
| 0.59
| 6.229148
|
[NH3+]Cc1ccc(-c2ncc(OCC3CC[NH2+]CC3)nc2-c2ccc(-c3ccoc3)cc2)cc1
| -0.177513
|
DSQIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKRNLSVINLDPEINPEGFNILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKAS
|
N#Cc1cnn2c1nc(Nc1ccc(c(c1)NC(=O)C)N1CC[C@H](C1)[NH+](C)C)cc2N[C@@H]1C=C1
| 61
| 4.21467
|
CC(=O)Nc1cc(Nc2cc(NC3C=C3)n3ncc(C#N)c3n2)ccc1N1CC[C@@H]([NH+](C)C)C1
| -1.468952
|
ALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLLLEMLDAHRLHA
|
Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(cc1)OC[C@H]([NH+]1CCCC1)C
| 0.0017
| 8.769551
|
C[C@H](COc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1)[NH+]1CCCC1
| 1.451086
|
QHLVLIGFMGSGKSSLAQELGLALKLEVLDTDMIISERVGLSVREIFEELGEDNFRMFEKNLIDELKTLKTPHVISTGGGIVMHENLKGLGTTFYLKMDFETLIKRLNQKEREKRPLLNNLTQAKELFEKRQALYEKNASFIIDARGGLNNSLKQVLQFI
|
O[C@H]1[C@H](O)CC(=C[C@H]1OP(=O)(O)O)C(=O)O
| 0.32
| 6.49485
|
O=C(O)C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O)C1
| -0.007177
|
SMFLPPPECPVFEPSWEEFADPFAFIHKIRPIAEQTGICKVRPPPDWQPPFACDVDKLHFTPRIQRLNELEAQTRVKRDYTLRTFGEMADAFKSDYFNMPVHMVPTELVEKEFWRLVSTIEEDVTVEYGADIASKEFGSGFPVRDIKLSPEEEEYLDSGWNLNNMPVMEQSVLAHITADICGMKLPWLYVGMCFSSFCWHIEDHWSYSINYLHWGEPKTWYGVPGYAAEQLENVMKKLAPELFVSQPDLLHQLVTIMNPNTLMTHEVPVYRTNQCAGEFVITFPRAYHSGFNQGFNFAEAVNFCTVDWLPLGRQCVEHYRLLHRYCVFSHDEMICKMASKADVLDVVVASTVQKDMAIMIEDEKALRETVRKLGVIDSERMDFELLPDDERQCVKCKTTCFMSAISCSCKPGLLVCLHHVKELCSCPPYKYKLRYRYTLDDLYPMMNALKLRAE
|
CCN(C(=O)C[NH2+]Cc1nccc(c1)C(=O)O)CC[NH+](C)C
| 0.004
| 8.39794
|
CCN(CC[NH+](C)C)C(=O)C[NH2+]Cc1cc(C(=O)O)ccn1
| 1.212854
|
NVIKMKSSDFLEKVSLAFHRTQGLMIMKTVYKGPNCIEHNEALLEEAKMMNRLRHSRVVKLLGVIIEEGKYSLVMEYMEKGNLMHVLKAEMSTPLSVKGRIILEIIEGMAYLHGKGVIHKDLKPENILVDNDFHIKIADLGLASFKMWSKLNNEEHNEGTLYYMAPEHLNDVNAKPTEKSDVYSFAVVLWAIFANKEPYENAIAEQQLIMAIKSGNRPDVDDITEYCPREIISLMKLCWEANPEARPTFPGIEEKFRPFYLSQLE
|
COc1ncc2c(c1)CC[C@@H](C(=O)N2C)NC(=O)c1nn2c(n1)CC[C@H]2c1ccccc1
| 0.021
| 7.677781
|
COc1cc2c(cn1)N(C)C(=O)[C@@H](NC(=O)c1nc3n(n1)[C@H](c1ccccc1)CC3)CC2
| 0.751175
|
SMLWVGVVSIFPEMFRAISDYGITSRAVKQGLLTLTCWNPRVYTEDRHQTVDDRPFGGGPGMVMKIKPLEGALADARQAAGGRKAKVIYLSPQGRQLTQAGVRELAEEEALILIAGRYEGIDERFIEEHVDEEWSIGDYVLSGGELPAMVLVDAVTRLLPGALTDGLLDCPHYTRPEVYADKRVPEVLLSGNHEHIRRWRLQQALGRTWERRADLLDSRSLSGEEQKLLAEYIRQR
|
CCCCCCCC[NH2+]Cc1ccc(cc1)CNC(=O)c1csc2c1c(=O)nc[nH]2
| 0.0016
| 8.79588
|
CCCCCCCC[NH2+]Cc1ccc(CNC(=O)c2csc3[nH]cnc(=O)c23)cc1
| 1.467965
|
SDWSGSVPANAENGKSTGLILKQGDTISVVAHGWVKYGRDNVEWAAPDGPVPNNPQPSSIATLVAKIANKKFAIGNGVLHKTVPVDGELILLFNDVPGTFGDNSGEFQVEVIIESRYSPLK
|
OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O
| 110
| 3.958607
|
OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
| -1.633109
|
WRQQWSGPGTTKRFPETVLARCVKYTEIHPEMRHVDCQSVWDAFKGAFISKHPCDITEEDYQPLMKLGTQTVPCNKILLWSRIKDLAHQFTQVQRDMFTLEDTLLGYLADDLTWCGEFATSKINYQSCPDWRKDCSNNPVSVFWKTVSRRFAEAACDVVHVMLDGSRSKIFDKDSTFGSVQVHNLQPEKVQTLEAWVIHGSRDLCQDPTIKELESIISKRNIQFSCKNIYRPDKFLQCVKN
|
Cc1cc(NCc2c(C)cccc2C)c2c(n1)c(ccc2)C(=O)N
| 7.2
| 5.142667
|
Cc1cc(NCc2c(C)cccc2C)c2cccc(C(N)=O)c2n1
| -0.874033
|
FACKTANGTAIPIGGGSANVYVNLAPVVNVGQNLVVDLSTQIFCHNDYPETITDYVTLQRGSAYGGVLSNFSGTVKYSGSSYPFPTTSETPRVVYNSRTDKPWPVALYLTPVSSAGGVAIKAGSLIAVLILRQTNNYNSDDFQFVWNIYANNDVVVPT
|
OC[C@H]1O[C@H](OCC#Cc2ccc(cc2)OC)[C@H]([C@H]([C@@H]1O)O)O
| 0.1046
| 6.980468
|
COc1ccc(C#CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1
| 0.304143
|
MERYENLFAQLNDRREGAFVPFVTLGDPGIEQSLKIIDTLIDAGADALELGVPFSDPLADGPTIQNANLRAFAAGVTPAQCFEMLALIREKHPTIPIGLLMYANLVFNNGIDAFYARCEQVGVDSVLVADVPVEESAPFRQAALRHNIAPIFICPPNADDDLLRQVASYGRGYTYLLSHHLIEKLKEYHAAPALQGFGISSPEQVSAAVRAGAAGAISGSAIVKIIEKNLASPKQMLAELRSFVSAMKAASRA
|
O=C(c1ccc(cc1)OC(F)(F)F)NCCOP(=O)(O)O
| 280
| 3.552842
|
O=C(NCCOP(=O)(O)O)c1ccc(OC(F)(F)F)cc1
| -1.893236
|
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI
|
N=C1N[C@](C(=O)N1C)(CCC1CCCCC1)C[C@H]1CCC[C@H](C1)NC(=O)c1ccncc1
| 0.039
| 7.408936
|
CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)c3ccncc3)C2)C1=O
| 0.578824
|
SKISEAVKRARAAFSSGRTRPLQFRIQQLEALQRLIQEQEQELVGALAADLHKNEWNAYYEEVVYVLEEIEYMIQKLPEWAADEPVEKTPQTQQDELYIHSEPLGVVLVIGTWNYPFNLTIQPMVGAIAAGNAVVLKPSELSENMASLLATIIPQYLDKDLYPVINGGVPETTELLKERFDHILYTGSTGVGKIIMTAAAKHLTPVTLELGGKSPCYVDKNCDLDVACRRIAWGKFMNSGQTCVAPDYILCDPSIQNQIVEKLKKSLKEFYGEDAKKSRDYGRIISARHFQRVMGLIEGQKVAYGGTGDAATRYIAPTILTDVDPQSPVMQEEIFGPVLPIVCVRSLEEAIQFINQREKPLALYMFSSNDKVIKKMIAETSSGGVAANDVIVHITLHSLPFGGVGNSGMGSYHGKKSFETFSHRRSCLVRPLMNDEGLKVRYPPSPA
|
CCC(=O)c1ccccc1
| 12
| 4.920819
|
CCC(=O)c1ccccc1
| -1.016255
|
AHAEERLLKKLFSGYNKWSRPVANISDVVLVRFGLSIAQLIDVDEKNQMMTTNVWVKQEWHDYKLRWDPADYENVTSIRIPSELIWRPDIVLYNNADGDFAVTHLTKAHLFHDGRVQWTPPAIYKSSCSIDVTFFPFDQQNCTMKFGSWTYDKAKIDLVNMHSRVDQLDFWESGEWVIVDAVGTYNTRKYECCAEIYPDITYAFVIRRLPLFYTINLIIPCLLISCLTVLVFYLPSECGEKITLCISVLLSLTVFLLLITEIIPSTSLVIPLIGEYLLFTMIFVTLSIVITVFVLNVHHRSPRTHTMPTWVRRVFLDIVPRLLLERSVKEDWKYVAMVIDRIFLWMFIIVCLLGTVGLFLPPW
|
C[N@@H+]1CCC[C@H]1c1cccnc1
| 0.0182
| 7.739929
|
C[N@@H+]1CCC[C@H]1c1cccnc1
| 0.791017
|
KETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV
|
O[P@]1(=O)O[P@@](=O)(O)O[P@](=O)(O)O[P@](=O)(O[P@](=O)(O[P@@](=O)(O1)O)O)O
| 6.2
| 5.207608
|
O=[P@]1(O)O[P@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)O1
| -0.832401
|
NWSVEDIVKGINSNNLESQLQATQAARKLLSREKQPPIDNIIRAGLIPKFVSFLGKTDCSPIQFESAWALTNIASGTSEQTKAVVDGGAIPAFISLLASPHAHISEQAVWALGNIAGDGSAFRDLVIKHGAIDPLLALLAVPDLSTLACGYLRNLTWTLSNLCRNKNPAPPLDAVEQILPTLVRLLHHNDPEVLADSCWAISYLTDGPNERIEMVVKKGVVPQLVKLLGATELPIVTPALRAIGNIVTGTDEQTQKVIDAGALAVFPSLLTNPKTNIQKEATWTMSNITAGRQDQIQQVVNHGLVPFLVGVLSKADFKTQKEAAWAITNYTSGGTVEQIVYLVHCGIIEPLMNLLSAKDTKIIQVILDAISNIFQAAEKLGETEKLSIMIEECGGLDKIEALQRHENESVYKASLNLIEKYFS
|
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)NCC(=O)N[C@@H]([C@H](CC)C)C(=O)O)[C@H](O)C)CC1=CN=C2[C@H]1C=CC=C2)CC1=NC=NC1)CCCC[NH3+])NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)C[NH3+])CCCC[NH3+]
| 0.0458
| 7.339135
|
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC1=CN=C2C=CC=C[C@@H]12)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)C[NH3+])[C@@H](C)CC)[C@@H](C)O)C(=O)O
| 0.534076
|
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
|
Oc1ccc(cc1)O
| 0.09
| 7.045757
|
Oc1ccc(O)cc1
| 0.345998
|
VEKVFFVTSPIYYVNAAPHIGHVYSTLITDVIGRYHRVKGERVFALTGTDEHGQKVAEAAKQKQVSPYDFTTAVAGEFKKCFEQMDYSIDYFIRTTNEQHKAVVKELWTKLEQKGDIYLGRYEGWYSISDESFLTPQNITDGVDKDGNPCKVSLESGHVVTWVSEENYMFRLSAFRERLLEWYHANPGCIVPEFRRREVIRAVEKGLPDLSVSRARATLHNWAIPVPGNPDHCVYVWLDALTNYLTGSRLRVDESGKEVSLVDDFNELERFPADVHVIGKDILKFHAIYWPAFLLSAGLPLPKKIVAHGWWTKNVFDPVEKAEEFGYDALKYFLLRESGFSDDGDYSDKNMIARLNGELADTLGNLVMRCTSAKINVNGEWPSPAAYTEEDESLIQLIKDLPGTADHYYLIPDIQKAIIAVFDVLRAINAYVTDMAPWKLVKTDPERLRTVLYITLEGVRVTTLLLSPILPRKSVVIFDMLGVPEVHRKGIENFEFGAVPPGTRLGPAVEVLFSKRS
|
Clc1ccc2-c([nH]1)nc(n2)N(CC[NH2+][C@@H]1CCNc2c1cc(Cl)cc2Cl)C
| 0.05
| 7.30103
|
CN(CC[NH2+][C@@H]1CCNc2c(Cl)cc(Cl)cc21)c1nc2ccc(Cl)[nH]c-2n1
| 0.509648
|
GLFVTLEGPEGAGKSTNRDYLAERLRERGIEVQLTREPGGTPLAERIRELLLAPSDEPMAADTELLLMFAARAQHLAGVIRPALARGAVVLCDRFTDATYAYQGGGRGLPEARIAALESFVQGDLRPDLTLVFDLPVRLDRFEQEDRRFFEAVRQTYLQRAAQAPERYQVLDAGLPLAEVQAGLDRLLPNLLER
|
NC(=O)c1cccc(c1)c1cnc2c(c1)n(C)c(=O)[nH]2
| 0.44
| 6.356547
|
Cn1c(=O)[nH]c2ncc(-c3cccc(C(N)=O)c3)cc21
| -0.09584
|
NYLMLNKSLCKVEGWVVVAKDNAIRFGESEQIIVTREPYVSCDPLGCKMYALHQGTTIRNKHSNGTIHDRTAFRGLISTPLGSPPIVSNSDFLCVGWSSTSCHDGIGRMTICVQGNNDNATATVYYDRRLTTTIKTWAGNILRTQESECVCHNGTCVVIMTDGSASSQAYTKVLYFHKGLVIKEEALKGSARHIEECSCYGHNSKVTCVCRDNWQGANRPVIEIDMNAMEHTSQYLCTGVLTDTSRPSDKSIGDCNNPITGSPGAPGVKGFGFLDSGNTWLGRTISPRSRSGFEMLKIPNAGTDPNSRITERQEIVDNNNWSGYSGSFIDYWDESSECYNPCFYVELIRGRPEEAKYVWWTSNSLVALCGSPVPVGSGSFPDGAQIQYFS
|
CCC(O[C@@H]1C[C@@H](C[C@@H]([C@H]1NC(=O)C)[NH3+])C(=O)O)CC
| 0.00084
| 9.075721
|
CCC(CC)O[C@@H]1C[C@H](C(=O)O)C[C@H]([NH3+])[C@H]1NC(C)=O
| 1.647365
|
MLSFQYPDVYRDETAIQDYHGHKVCDPYAWLEDPDSEQTKAFVEAQNKITVPFLEQCPIRGLYKERMTELYDYPKYSCHFKKGKRYFYFYNTGLQNQRVLYVQDSLEGEARVFLDPNILSDDGTVALRGYAFSEDGEYFAYGLSASGSDWVTIKFMKVDGAKELPDVLERVKFSCMAWTHDGKGMFYNAYPQQDGKSDGTETSTNLHQKLYYHVLGTDQSEDILCAEFPDEPKWMGGAELSDDGRYVLLSIREGCDPVNRLWYCDLQQESNGITGILKWVKLIDNFEGEYDYVTNEGTVFTFKTNRHSPNYRLINIDFTDPEESKWKVLVPEHEKDVLEWVACVRSNFLVLCYLHDVKNTLQLHDLATGALLKIFPLEVGSVVGYSGQKKDTEIFYQFTSFLSPGIIYHCDLTKEELEPRVFREVTVKGIDASDYQTVQIFYPSKDGTKIPMFIVHKKGIKLDGSHPAFLYGYGGFNISITPNYSVSRLIFVRHMGGVLAVANIRGGGEYGETWHKGGILANKQNCFDDFQCAAEYLIKEGYTSPKRLTINGGSNGGLLVATCANQRPDLFGCVIAQVGVMDMLKFHKYTIGHAWTTDYGCSDSKQHFEWLIKYSPLHNVKLPEADDIQYPSMLLLTADHDDRVVPLHSLKFIATLQYIVGRSRKQNNPLLIHVDTKAGHGAGKPTAKVIEEVSDMFAFIARCLNIDWIP
|
OC[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
| 0.00033
| 9.481486
|
O=C([C@@H]1CCCN1C(=O)OCc1ccccc1)N1CCC[C@H]1CO
| 1.907492
|
MQTFQADLAIVGAGGAGLRAAIAAAQANPNAKIALISKVYPMRSHTVAAEGGSAAVAQDHDSFEYHFHDTVAGGDWLCEQDVVDYFVHHCPTEMTQLELWGCPWSRRPDGSVNVRRFGGMKIERTWFAADKTGFHMLHTLFQTSLQFPQIQRFDEHFVLDILVDDGHVRGLVAMNMMEGTLVQIRANAVVMATGGAGRVYRYNTNGGIVTGDGMGMALSHGVPLRDMEFVQYHPTGLPGSGILMTEGCRGEGGILVNKNGYRYLQDYGMGPETPLGEPKNKYMELGPRDKVSQAFWHEWRKGNTISTPRGDVVYLDLRHLGEKKLHERLPFICELAKAYVGVDPVKEPIPVRPTAHYTMGGIETDQNCETRIKGLFAVGECSSVGLHGANRLGSNSLAELVVFGRLAGEQATERAATAGNGNEAAIEAQAAGVEQRLKDLVNQDGGENWAKIRDEMGLAMEEGCGIYRTPELMQKTIDKLAELQERFKRVRITDTSSVFNTDLLYTIELGHGLNVAECMAHSAMARKESRGAHQRLDEGCTERDDVNFLKHTLAFRDADGTTRLEYSDVKITTLPPA
|
OC(=O)CC(=O)C(=O)O
| 0.3
| 6.522879
|
O=C(O)CC(=O)C(=O)O
| 0.010792
|
TTIVALKYPGGVVMAGDRRSTQGNMISGRDVRKVYITDDYTATGIAGTAAVAVEFARLYAVELEHYEKLEGVPLTFAGKINRLAIMVRGNLAAAMQGLLALPLLAGYDIHASDPQSAGRIVSFDAAGGWNIEEEGYQAVGSGSLFAKSSMKKLYSQVTDGDSGLRVAVEALYDAADDDSATGGPDLVRGIFPTAVIIDADGAVDVPESRIAELARAIIESRS
|
COC[C@@H](C(=O)NCc1cccc2c1cccc2)NC(=O)[C@H](CC(=O)N(CC)CC)NC(=O)CCc1ccccc1
| 0.023
| 7.638272
|
CCN(CC)C(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](COC)C(=O)NCc1cccc2ccccc12
| 0.725847
|
AMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLSVAYKNVVGGQRAAWRVLSSIEQKSNGPEVREYREKVETELQGVCDTVLGLLDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATGDDKKRIIDSARSAYQEAMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKTTFDEAMADLHTLSEDSYKDSTLIMQLLRDNLTLWT
|
O=C(Nc1cccc(c1)C(F)(F)F)COc1ccccc1P(=O)(O)O
| 165
| 3.782516
|
O=C(COc1ccccc1P(=O)(O)O)Nc1cccc(C(F)(F)F)c1
| -1.745997
|
GPLGSDHGETLCGACGDSDGADEFWICCDLCEKWFHGKCVKITPARAEHIKQYKCPSCSN
|
[NH3+]CCCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N)CCCC[NH+](C)C)CCC(=O)N)C)CCCNC(=N)N
| 14.2
| 4.847712
|
C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH+](C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[NH3+])C(=O)O)[C@@H](C)O)[C@@H](C)O
| -1.063123
|
NQFYSVEVSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLASFMMVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQHPYINVWYDPAEVEAPPEHTIEEWKELIYKEVMN
|
COc1ccc(cc1)Nc1ncc2c(n1)n(C1CCCC1)c(n2)Nc1ccccc1F
| 0.21
| 6.677781
|
COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C4CCCC4)c3n2)cc1
| 0.110096
|
SKPQPIAAANWKCNGSQQSLSELIDLFNSTSINHDVQCVVASTFVHLAMTKERLSHPKFVIAAQNAIAKSGAFTGEVSLPILKDFGVNWIVLGHSERRAYYGETNEIVADKVAAAVASGFMVIACIGETLQERESGRTAVVVLTQIAAIAKKLKKADWAKVVIAYEPVWAIGTGKVATPQQAQEAHALIRSWVSSKIGADVAGELRILYGGSVNGKNARTLYQQRDVNGFLVGGASLKPEFVDIIKATQ
|
OC(=O)CCP(=O)(O)O
| 27,000
| 1.568636
|
O=C(O)CCP(=O)(O)O
| -3.165269
|
SMNPPPPETSNPNKPKAQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINE
|
CCOc1cc(ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C)N1CCC(CC1)O
| 1.6
| 5.79588
|
CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
| -0.455272
|
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVIEENLPGWKPKIGGIGGFIKVRQYDQIPVEIGHKAIGTVLVGPTPVNIIGRNLLTQIGTLNF
|
CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCNC(=N)N)CCC(=O)N)[NH2+]C[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H]([C@H](O)C)NC(=O)C)CCCC
| 0.42
| 6.376751
|
CCCC[C@@H](C[NH2+][C@@H](CCCC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC
| -0.082888
|
MQKAVVMDEQAIRRALTRIAHEIIERNKGIDGCVLVGIKTRGIYLARRLAERIEQIEGASVPVGELDITLYRDVPFPVTERNVILVDDVLFTGRTVRAAMDAVMDLGRPARIQLAVLVDRGHRELPIRADFVGKNVPTSRSELIVVELSEVDGIDQVSIHEK
|
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COP(=O)(O)O
| 30
| 4.522879
|
O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
| -1.271366
|
MKQQNFCVVELLPSDPEYNTVASKFNQTCSHFRIEKIERIQNPDLWNSYQAKKKTMDAKNGQTMNEKQLFHGTDAGSVPHVNRNGFNRSYAGKNAVAYGKGTYFAVNANYSANDTYSRPDANGRKHVYYVRVLTGIYTHGNHSLIVPPSKNPQNPTDLYDTVTDNVHHPSLFVAFYDYQAYPEYLITFRK
|
CC#Cc1ccc2c(c1C)nc([nH]c2=O)CSc1ccc(cc1)C(=O)O
| 0.917
| 6.037631
|
CC#Cc1ccc2c(=O)[nH]c(CSc3ccc(C(=O)O)cc3)nc2c1C
| -0.300291
|
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.