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
|
|---|---|---|---|---|---|
AKIGLFYGTQTGVTQTIAESIQQEFGGESIVDLNDIANADASDLNAYDYLIIGCPTWNVGELQSDWEGIYDDLDSVNFQGKKVAYFGAGNQVGYSDNFQDAMGILEEKISSLGSQTVGYWPIEGYDFNESKAVRNNQFVGLAIDEDNQPDLTKNRIKTWVSQLKSEFGL
|
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
| 28.571428
| 4.544068
|
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C
| -1.257782
|
GPLHMVKVALAGCPNVGKTSLFNALTGTKQYVANWPGVTVEKKEGVFTYKGYTINLIDLPGTYSLGYSSIDEKIARDYLLKGDADLVILVADSVNPEQSLYLLLEILEMEKKVILAMTAIDEAKKTGMKIDRYELQKHLGIPVVFTSSVTGEGLEELKEKIVEYAQKNTILHRMILDYGEKVESEIKKVENFLRDKKLRINPRYFALKYLSGDPEFYSEGVKLGLPELSEEERIGYRLLIAKRKREYVENVVKEAFAD
|
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
| 14.8
| 4.829738
|
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
| -1.074645
|
GAMGKQQNFVRQTTKYWVHPDNITELKLIILKHLPVLVFNTNKEFEREDSAITSIYFDNENLDLYYGRLRKDEGAEAHRLRWYGGMSTDTIFVERKTHREDWTGEKSVKARFALKERHVNDFLKGKYTVDQVFAKMRKEGKKPMNEIENLEALASEIQYVMLKKKLRPVVRSFYNRTAFQLPGDARVRISLDTELTMVREDNFDGVDRTHKNWRRTDIGVDWPFKQLDDKDICRFPYAVLEVKLQTQLGQEPPEWVRELVGSHLVEPVPKFSKFIHGVATLLNDKVDSIPFWLPQ
|
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
| 0.33
| 6.481486
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O
| -0.015744
|
MLPGTFFEVLKNEGVVAIATQGEDGPHLVNTWNSYLKVLDGNRIVVPVGGMHKTEANVARDERVLMTLGSRKVAGRNGPGTGFLIRGSAAFRTDGPEFEAIARFKWARAALVITVVSAEQTL
|
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
| 0.00043
| 9.366531
|
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C
| 1.833797
|
MLPGTFFEVLKNEGVVAIATQGEDGPHLVNTWNSYLKVLDGNRIVVPVGGMHKTEANVARDERVLMTLGSRKVAGRNGPGTGFLIRGSAAFRTDGPEFEAIARFKWARAALVITVVSAEQTL
|
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
| 0.00112
| 8.950782
|
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C
| 1.567269
|
MLPGTFFEVLKNEGVVAIATQGEDGPHLVNTWNSYLKVLDGNRIVVPVGGMHKTEANVARDERVLMTLGSRKVAGRNGPGTGFLIRGSAAFRTDGPEFEAIARFKWARAALVITVVSAEQTL
|
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
| 0.0009
| 9.045757
|
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C
| 1.628156
|
MLPGTFFEVLKNEGVVAIATQGEDGPHLVNTWNSYLKVLDGNRIVVPVGGMHKTEANVARDERVLMTLGSRKVAGRNGPGTGFLIRGSAAFRTDGPEFEAIARFKWARAALVITVVSAEQTL
|
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
| 0.00139
| 8.856985
|
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C
| 1.507138
|
MGSSHHHHHHSSGLVPRGSHMSVSDGNGPITFGSNYSDEAPKAAFASLMQQATTSTTVPVTVNTTDHNTFQNNISNYLQGTPDSLATWFAGYRLQFFAAQGLLTPIDDVWDKIGGTFNDAAKSLSKGLDGHYYLVPLYNYPWVVFYNKSVFQSKGYEVPASWEAFIALARKMQSDGLVPLAFADKDGWPALGTFDILNLRINGYDYHIKLMKHEVPWTDPGVTKVFDQWRELAAYQQKGANGRTWQDAAKALENKQAGMMFQGSNQVAANYSAKNLPDLDFFVFPAINPQYGTDYMDAPTDGFILPKKGKNAAAAKKVLQYIGTAEAEAAFLKTDHWDVGLANGLIAPTYNDIQKKSVAEIGKCKSVSQFMDRDTVPDMANAMIKLIQQFIDQPTPETIATVQKSAEDQAKTIFR
|
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
| 0.0098
| 8.008774
|
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
| 0.963368
|
MAAGGAFVSEGGGGGRSYEGGVTAFVIMTCIVAAMGGLLFGYDLGISGGVTSMEEFLTKFFPQVESQMKKAKHDTAYCKFDNQMLQLFTSSLYLAALVASFMASVITRKHGRKVSMFIGGLAFLIGALFNAFAVNVSMLIIGRLLLGVGVGFANQSTPVYLSEMAPAKIRGALNIGFQMAITIGILVANLINYGTSKMAQHGWRVSLGLAAVPAVVMVIGSFILPDTPNSMLERGKNEEAKQMLKKIRGADNVDHEFQDLIDAVEAAKKVENPWKNIMESKYRPALIFCSAIPFFQQITGINVIMFYAPVLFKTLGFGDDAALMSAVITGVVNMLSTFVSIYAVDRYGRRLLFLEGGIQMFICQLLVGSFIGARFGTSGTGTLTPATADWILAFICVYVAGFAWSWGPLGWLVPSEICPLEIRPAGQAINVSVNMFFTFLIGQFFLTMLCHMKFGLFYFFASMVAIMTVFIYFLLPETKGVPIEEMGRVWKQHWFWKKYIPEDAIIGGHDDNNTNPGLVPR
|
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
| 3.2
| 5.49485
|
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
| -0.648256
|
QSGPVIRVAGDSTAVGEGGRWMKEMVEAWGKKTGTRVEYIDSPADTNDRLALYQQYWAARSPDVDVYMIDVIWPGIVAPHALDLKPYLTEAELKEFFPRIVQNNTIRGKLTSLPFFTDAGILYYRKDLLEKYGYTSPPRTWNELEQMAERVMEGERRAGNRDFWGFVFQGKPYEGLTCDALEWIYSHGGGRIVEPDGTISVNNGRAALALNRAHGWVGRIAPQGVTSYAEEEARNVWQQGNSLFMRNWPYAYALGQAEGSPIRGKFGVTVLPKASADAPNAATLGGAQLMVSAYSRYPKEAVDLVKYLASYEVQKDNAVRLSRLPTRPALYTDRDVLARNPWFRDLLPVFQNAVSRPSDVAGARYNQVSEAIWTEVHSVLTGRKKGEQAVRDLEARIRRILRHHHHHH
|
O(C1OC(C(O)C(O)C1O)CO)C1C(O)C(OC(C1O)CO)O
| 0.058
| 7.236572
|
OCC1OC(OC2C(O)C(O)OC(CO)C2O)C(O)C(O)C1O
| 0.468325
|
QSGPVIRVAGDSTAVGEGGRWMKEMVEAWGKKTGTRVEYIDSPADTNDRLALYQQYWAARSPDVDVYMIDVIWPGIVAPHALDLKPYLTEAELKEFFPRIVQNNTIRGKLTSLPFFTDAGILYYRKDLLEKYGYTSPPRTWNELEQMAERVMEGERRAGNRDFWGFVFQGKPYEGLTCDALEWIYSHGGGRIVEPDGTISVNNGRAALALNRAHGWVGRIAPQGVTSYAEEEARNVWQQGNSLFMRNWPYAYALGQAEGSPIRGKFGVTVLPKASADAPNAATLGGAQLMVSAYSRYPKEAVDLVKYLASYEVQKDNAVRLSRLPTRPALYTDRDVLARNPWFRDLLPVFQNAVSRPSDVAGARYNQVSEAIWTEVHSVLTGRKKGEQAVRDLEARIRRILRHHHHHH
|
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
| 19.799999
| 4.703335
|
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
| -1.15568
|
QSGPVIRVAGDSTAVGEGGRWMKEMVEAWGKKTGTRVEYIDSPADTNDRLALYQQYWAARSPDVDVYMIDVIWPGIVAPHALDLKPYLTEAELKEFFPRIVQNNTIRGKLTSLPFFTDAGILYYRKDLLEKYGYTSPPRTWNELEQMAERVMEGERRAGNRDFWGFVFQGKPYEGLTCDALEWIYSHGGGRIVEPDGTISVNNGRAALALNRAHGWVGRIAPQGVTSYAEEEARNVWQQGNSLFMRNWPYAYALGQAEGSPIRGKFGVTVLPKASADAPNAATLGGAQLMVSAYSRYPKEAVDLVKYLASYEVQKDNAVRLSRLPTRPALYTDRDVLARNPWFRDLLPVFQNAVSRPSDVAGARYNQVSEAIWTEVHSVLTGRKKGEQAVRDLEARIRRILRHHHHHH
|
O(C1C(O)(CO)OC(CO)C1O)C1C(O)C(O)C(O)C(CO)O1
| 1.03
| 5.987163
|
OCC1OC(OC2C(O)C(CO)OC2(O)CO)C(O)C(O)C1O
| -0.332645
|
QSGPVIRVAGDSTAVGEGGRWMKEMVEAWGKKTGTRVEYIDSPADTNDRLALYQQYWAARSPDVDVYMIDVIWPGIVAPHALDLKPYLTEAELKEFFPRIVQNNTIRGKLTSLPFFTDAGILYYRKDLLEKYGYTSPPRTWNELEQMAERVMEGERRAGNRDFWGFVFQGKPYEGLTCDALEWIYSHGGGRIVEPDGTISVNNGRAALALNRAHGWVGRIAPQGVTSYAEEEARNVWQQGNSLFMRNWPYAYALGQAEGSPIRGKFGVTVLPKASADAPNAATLGGAQLMVSAYSRYPKEAVDLVKYLASYEVQKDNAVRLSRLPTRPALYTDRDVLARNPWFRDLLPVFQNAVSRPSDVAGARYNQVSEAIWTEVHSVLTGRKKGEQAVRDLEARIRRILRHHHHHH
|
O(C1C(O)(CO)OC(CO)C1O)C1C(O)C(O)C(O)C(CO)O1
| 16.02
| 4.795338
|
OCC1OC(OC2C(O)C(CO)OC2(O)CO)C(O)C(O)C1O
| -1.096699
|
QSGPVIRVAGDSTAVGEGGRWMKEMVEAWGKKTGTRVEYIDSPADTNDRLALYQQYWAARSPDVDVYMIDVIWPGIVAPHALDLKPYLTEAELKEFFPRIVQNNTIRGKLTSLPFFTDAGILYYRKDLLEKYGYTSPPRTWNELEQMAERVMEGERRAGNRDFWGFVFQGKPYEGLTCDALEWIYSHGGGRIVEPDGTISVNNGRAALALNRAHGWVGRIAPQGVTSYAEEEARNVWQQGNSLFMRNWPYAYALGQAEGSPIRGKFGVTVLPKASADAPNAATLGGAQLMVSAYSRYPKEAVDLVKYLASYEVQKDNAVRLSRLPTRPALYTDRDVLARNPWFRDLLPVFQNAVSRPSDVAGARYNQVSEAIWTEVHSVLTGRKKGEQAVRDLEARIRRILRHHHHHH
|
O(C1C(O)(CO)OC(CO)C1O)C1C(O)C(O)C(O)C(CO)O1
| 31.5
| 4.501689
|
OCC1OC(OC2C(O)C(CO)OC2(O)CO)C(O)C(O)C1O
| -1.28495
|
QSGPVIRVAGDSTAVGEGGRWMKEMVEAWGKKTGTRVEYIDSPADTNDRLALYQQYWAARSPDVDVYMIDVIWPGIVAPHALDLKPYLTEAELKEFFPRIVQNNTIRGKLTSLPFFTDAGILYYRKDLLEKYGYTSPPRTWNELEQMAERVMEGERRAGNRDFWGFVFQGKPYEGLTCDALEWIYSHGGGRIVEPDGTISVNNGRAALALNRAHGWVGRIAPQGVTSYAEEEARNVWQQGNSLFMRNWPYAYALGQAEGSPIRGKFGVTVLPKASADAPNAATLGGAQLMVSAYSRYPKEAVDLVKYLASYEVQKDNAVRLSRLPTRPALYTDRDVLARNPWFRDLLPVFQNAVSRPSDVAGARYNQVSEAIWTEVHSVLTGRKKGEQAVRDLEARIRRILRHHHHHH
|
O(C1OC(C(O)C(O)C1O)CO)C1C(O)C(OC(C1O)CO)O
| 7.46
| 5.127261
|
OCC1OC(OC2C(O)C(O)OC(CO)C2O)C(O)C(O)C1O
| -0.883909
|
QSGPVIRVAGDSTAVGEGGRWMKEMVEAWGKKTGTRVEYIDSPADTNDRLALYQQYWAARSPDVDVYMIDVIWPGIVAPHALDLKPYLTEAELKEFFPRIVQNNTIRGKLTSLPFFTDAGILYYRKDLLEKYGYTSPPRTWNELEQMAERVMEGERRAGNRDFWGFVFQGKPYEGLTCDALEWIYSHGGGRIVEPDGTISVNNGRAALALNRAHGWVGRIAPQGVTSYAEEEARNVWQQGNSLFMRNWPYAYALGQAEGSPIRGKFGVTVLPKASADAPNAATLGGAQLMVSAYSRYPKEAVDLVKYLASYEVQKDNAVRLSRLPTRPALYTDRDVLARNPWFRDLLPVFQNAVSRPSDVAGARYNQVSEAIWTEVHSVLTGRKKGEQAVRDLEARIRRILRHHHHHH
|
O(C1OC(C(O)C(O)C1O)CO)C1C(O)C(OC(C1O)CO)O
| 1.04
| 5.982966
|
OCC1OC(OC2C(O)C(O)OC(CO)C2O)C(O)C(O)C1O
| -0.335335
|
QSGPVIRVAGDSTAVGEGGRWMKEMVEAWGKKTGTRVEYIDSPADTNDRLALYQQYWAARSPDVDVYMIDVIWPGIVAPHALDLKPYLTEAELKEFFPRIVQNNTIRGKLTSLPFFTDAGILYYRKDLLEKYGYTSPPRTWNELEQMAERVMEGERRAGNRDFWGFVFQGKPYEGLTCDALEWIYSHGGGRIVEPDGTISVNNGRAALALNRAHGWVGRIAPQGVTSYAEEEARNVWQQGNSLFMRNWPYAYALGQAEGSPIRGKFGVTVLPKASADAPNAATLGGAQLMVSAYSRYPKEAVDLVKYLASYEVQKDNAVRLSRLPTRPALYTDRDVLARNPWFRDLLPVFQNAVSRPSDVAGARYNQVSEAIWTEVHSVLTGRKKGEQAVRDLEARIRRILRHHHHHH
|
O(C1OC(C(O)C(O)C1O)CO)C1C(O)C(OC(C1O)CO)O
| 5.95
| 5.225483
|
OCC1OC(OC2C(O)C(O)OC(CO)C2O)C(O)C(O)C1O
| -0.820941
|
QSGPVIRVAGDSTAVGEGGRWMKEMVEAWGKKTGTRVEYIDSPADTNDRLALYQQYWAARSPDVDVYMIDVIWPGIVAPHALDLKPYLTEAELKEFFPRIVQNNTIRGKLTSLPFFTDAGILYYRKDLLEKYGYTSPPRTWNELEQMAERVMEGERRAGNRDFWGFVFQGKPYEGLTCDALEWIYSHGGGRIVEPDGTISVNNGRAALALNRAHGWVGRIAPQGVTSYAEEEARNVWQQGNSLFMRNWPYAYALGQAEGSPIRGKFGVTVLPKASADAPNAATLGGAQLMVSAYSRYPKEAVDLVKYLASYEVQKDNAVRLSRLPTRPALYTDRDVLARNPWFRDLLPVFQNAVSRPSDVAGARYNQVSEAIWTEVHSVLTGRKKGEQAVRDLEARIRRILRHHHHHH
|
O(C1OC(C(O)C(O)C1O)CO)C1C(O)C(OC(C1O)CO)O
| 1.61
| 5.793174
|
OCC1OC(OC2C(O)C(O)OC(CO)C2O)C(O)C(O)C1O
| -0.457007
|
QSGPVIRVAGDSTAVGEGGRWMKEMVEAWGKKTGTRVEYIDSPADTNDRLALYQQYWAARSPDVDVYMIDVIWPGIVAPHALDLKPYLTEAELKEFFPRIVQNNTIRGKLTSLPFFTDAGILYYRKDLLEKYGYTSPPRTWNELEQMAERVMEGERRAGNRDFWGFVFQGKPYEGLTCDALEWIYSHGGGRIVEPDGTISVNNGRAALALNRAHGWVGRIAPQGVTSYAEEEARNVWQQGNSLFMRNWPYAYALGQAEGSPIRGKFGVTVLPKASADAPNAATLGGAQLMVSAYSRYPKEAVDLVKYLASYEVQKDNAVRLSRLPTRPALYTDRDVLARNPWFRDLLPVFQNAVSRPSDVAGARYNQVSEAIWTEVHSVLTGRKKGEQAVRDLEARIRRILRHHHHHH
|
O(C1OC(C(O)C(O)C1O)CO)C1C(O)C(OC(C1O)CO)O
| 8.54
| 5.068542
|
OCC1OC(OC2C(O)C(O)OC(CO)C2O)C(O)C(O)C1O
| -0.921553
|
QSGPVIRVAGDSTAVGEGGRWMKEMVEAWGKKTGTRVEYIDSPADTNDRLALYQQYWAARSPDVDVYMIDVIWPGIVAPHALDLKPYLTEAELKEFFPRIVQNNTIRGKLTSLPFFTDAGILYYRKDLLEKYGYTSPPRTWNELEQMAERVMEGERRAGNRDFWGFVFQGKPYEGLTCDALEWIYSHGGGRIVEPDGTISVNNGRAALALNRAHGWVGRIAPQGVTSYAEEEARNVWQQGNSLFMRNWPYAYALGQAEGSPIRGKFGVTVLPKASADAPNAATLGGAQLMVSAYSRYPKEAVDLVKYLASYEVQKDNAVRLSRLPTRPALYTDRDVLARNPWFRDLLPVFQNAVSRPSDVAGARYNQVSEAIWTEVHSVLTGRKKGEQAVRDLEARIRRILRHHHHHH
|
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
| 111.230003
| 3.953778
|
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
| -1.636205
|
MAHHHHHHVDDDDKMCSSNNLSKSNTSNSSKTSSSSKKMCSSNNLSKSNTSNSSKTSSSSKKITLTFWNLFTGEPAKTKVKEIIDQWNKENPNVQIVESVTENDAYKTKIKAAIAANEAPDIFQTWAGGFSQPFVEAGKVLQLDSYLNDGTKDQLLPGSFDNVTYNGKIYGIPFDQQASVLYINKELFDKYNVKVPTTFSELIDAIKTFKSKGVTPFALGEKDEWPGMWYYDMIALREGGVQLTRDALNGKASFDNQAFTDAAQKLQDMVNAGAFDSGFMGLTRDEATAEFNQGKAAMYFGGNFDAAAFVSDPSSLVKGKIEAVRFPTIEGGKGDPTEYIGGTVGALMVSANSKYKDEAVRAAKYLAKQLSDMDYLIATGLPAWKYDNIDQSKVDPLEIQIMNNIVANAKGSVPAWDIYLSGDAAQTHKDLVAQLFAKQITPEEYSKQMQQKINGK
|
O(C1C(O)C(O)C(O)CO1)C1C(O)C(O)C(OC2C(O)C(O)C(O)OC2)OC1
| 0.0116
| 7.935542
|
OC1COC(OC2COC(OC3COC(O)C(O)C3O)C(O)C2O)C(O)C1O
| 0.91642
|
ACGGGSSNSGQPSQESNVKEIDVWAWDPSLKQIAADYEKKTGIKVNLKNVGTNTKEYTQLDNAIEAGSGAPDVAQIEYYALPQYAIKGNLLDITDKTSGYEDFYNPGPWSSVQIDGKVYALPIDAGPMAFFYNKEIFDKAGVDGEKIKTWDDYYEAAKKIHALGDEYYITSDSGDAGFFDSMTWLAGGKPFQTTNNGKDVTINLTGDNGVKEFEKFWQKLLDEKLLDTKTVGWSEDWFKGMQDGTIASLLTGAWMPGNLVNSAPAAAGKWRVALMPTPNGEKANAENGGSSLAVLKSSPKAQAAYDFIEYVAHGDGVKTHVETGAFPADKASLEADYFKNATTIKNSDGKEIDYFGGQKYNEVLAQASADVLTGYQFLPFEVKARGVFGDYLGKSYTGNQPLSEGVAAWQKALIDYGKEQGFTMKE
|
O(CC1C(O)C(O)C(O)C(O)O1)C1C(O)C(O)C(O)C(CO)O1
| 0.1
| 7
|
OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O
| 0.316664
|
ACGGGSSNSGQPSQESNVKEIDVWAWDPSLKQIAADYEKKTGIKVNLKNVGTNTKEYTQLDNAIEAGSGAPDVAQIEYYALPQYAIKGNLLDITDKTSGYEDFYNPGPWSSVQIDGKVYALPIDAGPMAFFYNKEIFDKAGVDGEKIKTWDDYYEAAKKIHALGDEYYITSDSGDAGFFDSMTWLAGGKPFQTTNNGKDVTINLTGDNGVKEFEKFWQKLLDEKLLDTKTVGWSEDWFKGMQDGTIASLLTGAWMPGNLVNSAPAAAGKWRVALMPTPNGEKANAENGGSSLAVLKSSPKAQAAYDFIEYVAHGDGVKTHVETGAFPADKASLEADYFKNATTIKNSDGKEIDYFGGQKYNEVLAQASADVLTGYQFLPFEVKARGVFGDYLGKSYTGNQPLSEGVAAWQKALIDYGKEQGFTMKE
|
O(C1OC(C(O)C(O)C1O)CO)C1C(O)C(OC(C1O)CO)O.O(C1OC(C(O)C(O)C1O)CO)C1C(O)C(OC(C1O)CO)O.O(C1OC(C(O)C(O)C1O)CO)C1C(O)C(OC(C1O)CO)O.O(C1OC(C(O)C(O)C1O)CO)C1C(O)C(OC(C1O)CO)O
| 0.1
| 7
|
OCC1OC(OC2C(O)C(O)OC(CO)C2O)C(O)C(O)C1O.OCC1OC(OC2C(O)C(O)OC(CO)C2O)C(O)C(O)C1O.OCC1OC(OC2C(O)C(O)OC(CO)C2O)C(O)C(O)C1O.OCC1OC(OC2C(O)C(O)OC(CO)C2O)C(O)C(O)C1O
| 0.316664
|
MKYLLPTAAAGLLLLAAQPAMAMASGGNSDSKTLNSLDKIKQNGVVRIGVFGDKPPFGYVDEKGNNQGYDIALAKRIAKELFGDENKVQFVLVEAANRVEFLKSNKVDIILANFTQTPQRAEQVDFCSPYMKVALGVAVPKDSNITSVEDLKDKTLLLNKGTTADAYFTQNYPNIKTLKYDQNTETFAALMDKRGDALSHDNTLLFAWVKDHPDFKMGIKELGNKDVIAPAVKKGDKELKEFIDNLIIKLGQEQFFHKAYDETLKAHFGDDVKADDVVIEGGKILEHHHHHH
|
C([C@@H](C(=O)O)N)S
| 0.14
| 6.853872
|
N[C@@H](CS)C(=O)O
| 0.222984
|
GPLGSDNKVLHVYNWSDYIAPDTLEKFTKETGIKVVYDVYDSNEVLEAKLLAGKSGYDVVVPSNSFLAKQIKAGVYQKLDKSKLPNWKNLNKDLMHTLEVSDPGNEHAIPYMWGTIGIGYNPDKVKAAFGDNAPVDSWDLVFKPENIQKLKQCGVSFLDSPTEILPAALHYLGYKPDTDNPKELKAAEELFLKIRPYVTYFHSSKYISDLANGNICVAIGYSGDIYQAKSRAEEAKNKVTVKYNIPKEGAGSFFDMVAIPKDAENTEGALAFVNFLMKPEIMAEITDVVQFPNGNAAATPLVSEAIRNDPGIYPSEEVMKKLYTFPDLPAKTQRAMTRSWTKIKSG
|
C(CCN)CN
| 0.003
| 8.522879
|
NCCCCN
| 1.292949
|
MKKHGILNSHLAKILADLGHTDKIVIADAGLPVPDGVLKIDLSLKPGLPAFQDTAAVLAEEMAVEKVIAAAEIKASNQENAKFLENLFSEQEIEYLSHEEFKLLTKDAKAVIRTGEFTPYANCILQAGVLF
|
C1[C@H]([C@H]([C@H]([C@@H](O1)O)O)O)O
| 930
| 3.031517
|
O[C@@H]1CO[C@@H](O)[C@H](O)[C@@H]1O
| -2.227447
|
MNIQKSENKANPQKLVVALLPDESAATVIQNNKGLEMYLENKLNKDIELFVSTDYSSMIEVASKGRLDLAYFGPLSYVLAKTKSNIEPFAALEKDGKNTYQALVIGNAEAGINSYEKIEGKIMAYGDQASTSSHLIPKSMLKQKQLKAGENYEEVFVGAHDAVAIAVANGKAQAGGLSKPIFTALIERGTIDKNKVIIIAESKPFPQYPWTMRSDLDSELKTQIQQAFLELEDKAILKPFKADAFTLVTDQDYDVVRNLGEVLELNFEQLNKLEHHHHHH
|
[O-]P(=O)[O-]
| 0.17
| 6.769551
|
O=[PH]([O-])[O-]
| 0.168928
|
MNIQKSENKANPQKLVVALLPDESAATVIQNNKGLEMYLENKLNKDIELFVSTDYSSMIEVASKGRLDLAYFGPLSYVLAKTKSNIEPFAALEKDGKNTYQALVIGNAEAGINSYEKIEGKIMAYGDQASTSSHLIPKSMLKQKQLKAGENYEEVFVGAHDAVAIAVANGKAQAGGLSKPIFTALIERGTIDKNKVIIIAESKPFPQYPWTMRSDLDSELKTQIQQAFLELEDKAILKPFKADAFTLVTDQDYDVVRNLGEVLELNFEQLNKLEHHHHHH
|
CP(=O)(O)O
| 30.629999
| 4.513853
|
CP(=O)(O)O
| -1.277152
|
GSHMGSGQVTLDFFQFKAEAADWFKQAAQEFEKENPDIRININNSANAQTDLRTRFVKDRVPDVITFNGDYSFGTFAASGVFHDFTDDPLVSELNEGMVNIAKNLVQTSDPAKKRLYGLPFAGNASGYIYNKDLFRKVGLDPDNPPQTWDEFIAMLKKFRDAGINPVQATLADAWTTQAPLASLAGTLVPESEYAALKSGDTTFKQIWTEPIEKEIELFKYADSEKGVTYQQGTQNFAKGTAAIIPLGTYAIPQITMVNKDIDLGFAQMPATNDASKQILTAGDDVILTMGANSRHKEQSMRFIRFLMSKKQLENYADAQSAITPLKETYFGNKALEPVRPFFESNRVADFCDHYIPSSINIGGYLQSAIMSGNVNQFIDSMQNEWNKVQARDFRK
|
O(C1OC(C(O)C(OC2OC(C(O)C(O)C2O)CO)C1O)CO)C1C(O)C(OC(C1O)CO)O
| 9
| 5.045757
|
OCC1OC(OC2C(O)C(CO)OC(OC3C(O)C(O)OC(CO)C3O)C2O)C(O)C(O)C1O
| -0.93616
|
GLVPRGSHMEVVVSFNDLSQPFFVAMRRELEDEAAKLGVKVQVLDAQNNSSKQISDLQAAAVQGAKVVIVAPTDSKALAGAADDLVEQGVAVISVDRNIAGGKTAVPHVGADNVAGGRAMADWVVKTYPAGARVVVITNDPGSSSSIERVKGVHDGLAAGGPAFKIVTEQTANSKRDQALTVTQNILTSMRDTPPDVILCLNDDMAMGALEAVRAAGLDSAKVKVIGFDAIPEALARIKAGEMVATVEQNPGLQIRTALRQAVDKIKSGAALKSVSLKPVLITSGNLTEASRIGEM
|
C1(C(C(C(C(C1O)O)O)O)O)O
| 0.76
| 6.119186
|
OC1C(O)C(O)C(O)C(O)C1O
| -0.248007
|
MASEPDRLDQIDFPVRTVTVVVPFAKGGPTDTVARLITAEMAKTLGQPIEIENMLGAGGTLAATRVAHAAPDGHTLIVGHLGTHGAAVALFPKLAYRPDKDFTPVALLTEMPVLLLARKQFPPKDLSEFASYVESHTDNLNVAHAGFGSVSYASCLLLNRLLKVDPTGVPFSGTGPALQALVEGQVDYMCDQIVNAVPALREGKVKAYVIAASERDPVVPDVPTAREAGLPGFQVGAWTGLFAPRGTPEPIVAKLNAAVSRALDQSDVRTRLTDLGALVPRPEQRAPVVLAQLVQEEISRWEDVVEGTTPLEHHHHHH
|
C([C@@H](C(=O)O)O)C(=O)O
| 0.021
| 7.677781
|
O=C(O)C[C@H](O)C(=O)O
| 0.751175
|
MASEPDRLDQIDFPVRTVTVVVPFAKGGPTDTVARLITAEMAKTLGQPIEIENMLGAGGTLAATRVAHAAPDGHTLIVGHLGTHGAAVALFPKLAYRPDKDFTPVALLTEMPVLLLARKQFPPKDLSEFASYVESHTDNLNVAHAGFGSVSYASCLLLNRLLKVDPTGVPFSGTGPALQALVEGQVDYMCDQIVNAVPALREGKVKAYVIAASERDPVVPDVPTAREAGLPGFQVGAWTGLFAPRGTPEPIVAKLNAAVSRALDQSDVRTRLTDLGALVPRPEQRAPVVLAQLVQEEISRWEDVVEGTTPLEHHHHHH
|
C([C@H](C(=O)O)O)C(=O)O
| 0.021
| 7.677781
|
O=C(O)C[C@@H](O)C(=O)O
| 0.751175
|
DDIKVAVVGAMSGPIAQWGDMEFNGARQAIKDINAKGGIKGDKLVGVEYDDACDPKQAVAVANKIVNDGIKYVIGHLCSSSTQPASDIYEDEGILMISPGATNPELTQRGYQHIMRTAGLDSSQGPTAAKYILETVKPQRIAIIHDKQQYGEGLARSVQDGLKAANANVVFFDGITAGEKDFSALIARLKKENIDFVYYGGYYPEMGQMLRQARSVGLKTQFMGPEGVGNASLSNIAGDAAEGMLVTMPKRYDQDPANQGIVDALKADKKDPSGPYVWITYAAVQSLATALERTGSDEPLALVKDLKANGANTVIGPLNWDEKGDLKGFDFGVFQWHADGSSTKAK
|
c1ccc(cc1)C[C@@H](C(=O)O)N
| 0.18
| 6.744728
|
N[C@@H](Cc1ccccc1)C(=O)O
| 0.153014
|
DDIKVAVVGAMSGPIAQWGDMEFNGARQAIKDINAKGGIKGDKLVGVEYDDACDPKQAVAVANKIVNDGIKYVIGHLCSSSTQPASDIYEDEGILMISPGATNPELTQRGYQHIMRTAGLDSSQGPTAAKYILETVKPQRIAIIHDKQQYGEGLARSVQDGLKAANANVVFFDGITAGEKDFSALIARLKKENIDFVYYGGYYPEMGQMLRQARSVGLKTQFMGPEGVGNASLSNIAGDAAEGMLVTMPKRYDQDPANQGIVDALKADKKDPSGPYVWITYAAVQSLATALERTGSDEPLALVKDLKANGANTVIGPLNWDEKGDLKGFDFGVFQWHADGSSTKAK
|
CC(C)C[C@@H](C(=O)O)N
| 0.4
| 6.39794
|
CC(C)C[C@H](N)C(=O)O
| -0.069304
|
AAGTQGAEFPELCSYTWEAVDTKNNMLYKINICGNMGVAQCGPSSAVCMHDLKTDSFHSVGDSLLKTASRSLLEFNTTVNCKQQNHKIQSSITFLCGKTLGTPEFVTATDCVHYFEWRTTAACKKNIFKANKEVPCYAFDRELKKHDLNPLIKTSGAYLVDDSDPDTSLFINVCRDIEVLRASSPQVRVCPTGAAACLVRGDRAFDVGRPQEGLKLVSNDRLVLSYVKEGAGQPDFCDGHSPAVTITFVCPSERREGTIPKLTAKSNCRFEIEWVTEYACHRDYLESRSCSLSSAQHDVAVDLQPLSRVEASDSLFYTSEADEYTYYLSICGGSQAPICNKKDAAVCQVKKADSTQVKVAGRPQNLTLRYSDGDLTLIYFGGEECSSGFQRMSVINFECNQTAGNNGRGAPVFTGEVDCTYFFTWDTKYACV
|
C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)OP(=O)(O)O
| 0.001
| 9
|
O=P(O)(O)OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
| 1.598822
|
DDNNTLYFYNWTEYVPPGLLEQFTKETGIKVIYSTYESNETMYAKLKTYKDGAYDLVVPSTYYVDKMRKEGMIQKIDKSKLTNFSNLDPDMLNKPFDPNNDYSIPYIWGATAIGVNGDAVDPKSVTSWADLWKPEYKGSLLLTDDAREVFQMALRKLGYSGNTTDPKEIEAAYNELKKLMPNVAAFNSDNPANPYMEGEVNLGMIWNGSAFVARQAGTPIDVVWPKEGGIFWMDSLAIPANAKNKEGALKLINFLLRPDVAKQVAETIGYPTPNLAARKLLSPEVANDKTLYPDAETIKNGEWQNDVGAASSIYEEYYQKLKAGR
|
C(CCNCCCN)CN
| 3.2
| 5.49485
|
NCCCCNCCCN
| -0.648256
|
MDIGINSDPNSSTQSYKDAMGPLVRECMGSVSATEDDFKTVLNRNPLESRTAQCLLACALDKVGLISPEGAIYTGDDLMPVMNRLYGFNDFKTVMKAKAVNDCANQVNGAYPDRCDLIKNFTDCVRNSY
|
c1ccc(cc1)Nc2cccc3c2c(ccc3)S(=O)(=O)O
| 2.1
| 5.677781
|
O=S(=O)(O)c1cccc2cccc(Nc3ccccc3)c12
| -0.530983
|
MDIGINSDPNSSTQSYKDAMGPLVRECMGSVSATEDDFKTVLNRNPLESRTAQCLLACALDKVGLISPEGAIYTGDDLMPVMNRLYGFNDFKTVMKAKAVNDCANQVNGAYPDRCDLIKNFTDCVRNSY
|
C[C@H](C(=O)C)O
| 3.8
| 5.420217
|
CC(=O)[C@@H](C)O
| -0.696102
|
MDIGINSDPNSSTQSYKDAMGPLVRECMGSVSATEDDFKTVLNRNPLESRTAQCLLACALDKVGLISPEGAIYTGDDLMPVMNRLYGFNDFKTVMKAKAVNDCANQVNGAYPDRCDLIKNFTDCVRNSY
|
C[C@@H](C(=O)C)O
| 3.8
| 5.420217
|
CC(=O)[C@H](C)O
| -0.696102
|
GSGNGGNGTEKADKKDGGKETITVMGPAEDLDDAQGAWLKTECEAFAKANPDFNIEFKYVTSSESDAKDVVTKDPKAAADVYMFANDQLEPLIKANAIAKLGGDTAEYVKSSNSEAMAATVTYDGDIYAVPYTSNTWFMYYDKRVFSEDDVKSLDTMLTKGKVSFPFDNGWYLNAFYAANGCTIFGDGTDKAAGYDFSGDKGTAVTNYIVDLFANPNFVMDNNEGSLGLAGLKDGSINAYFNGNWNYDKVKEALGEENVGVAALPTINIGGKDCQLKAFLGSKAIGVNPNCKNQEVAVKLAAFLGSEDAQLAHFKLRGQAPVNKDLATNEEVAADPVAAAMAKVSSDCSVAQPIIDMSGYWDAATPFGDAFQNGAEGQITKDNAAQKTEDFNTQLNDSLK
|
O(C1OC(C(O)C(OC2OC(C(O)C(O)C2O)CO)C1O)CO)C1C(O)C(OC(C1O)CO)O
| 0.55
| 6.259637
|
OCC1OC(OC2C(O)C(CO)OC(OC3C(O)C(O)OC(CO)C3O)C2O)C(O)C(O)C1O
| -0.157967
|
RDENKLEELKEQGFARIAIANEPPFTAVGADGKVSGAAPDVAREIFKRLGVADVVASISEYGAMIPGLQAGRHDAITAGLFMKPERCAAVAYSQPILCDAEAFALKKGNPLGLKSYKDIADNPDAKIGAPGGGTEEKLALEAGVPRDRVIVVPDGQSGLKMLQDGRIDVYSLPVLSINDLVSKANDPNVEVLAPVEGAPVYCDGAAFRKGDEALRDAFDVELAKLKESGEFAKIIEPYGFSAKAAMSTTREKLCAAK
|
CC1=N[C@@H]([C@H](CN1)O)C(=O)O
| 0.5
| 6.30103
|
CC1=N[C@H](C(=O)O)[C@@H](O)CN1
| -0.131431
|
RDENKLEELKEQGFARIAIANEPPFTAVGADGKVSGAAPDVAREIFKRLGVADVVASISEYGAMIPGLQAGRHDAITAGLFMKPERCAAVAYSQPILCDAEAFALKKGNPLGLKSYKDIADNPDAKIGAPGGGTEEKLALEAGVPRDRVIVVPDGQSGLKMLQDGRIDVYSLPVLSINDLVSKANDPNVEVLAPVEGAPVYCDGAAFRKGDEALRDAFDVELAKLKESGEFAKIIEPYGFSAKAAMSTTREKLCAAK
|
CC1=N[C@@H](CCN1)C(=O)O
| 1.6
| 5.79588
|
CC1=N[C@H](C(=O)O)CCN1
| -0.455272
|
MIKLKNVTKTYKMGEEIIYALKNVNLNIKEGEFVSIMGPSGSGKSTMLNIIGCLDKPTEGEVYIDNIKTNDLDDDELTKIRRDKIGFVFQQFNLIPLLTALENVELPLIFKYRGAMSGEERRKRALECLKMAELEERFANHKPNQLSGGQQQRVAIARALANNPPIILADQPTGALDSKTGEKIMQLLKKLNEEDGKTVVVVTHDINVARFGERIIYLKDGEVEREEKLRGFDDR
|
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
| 800
| 3.09691
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
| -2.185525
|
MHHHHHHHHAMTNNQKVKTLTYSAFMTAFIIILGFLPGIPIGFIPVPIILQNMGIMMAGGLLGPKYGTISVGAFLALALIGLPVLTGGNGGAASFLGPSGGYRIAWLFTPFLIGFFLKKLKITTSQNWFGELIIVLLFGVIFVDFVGAIWLSFQSNIPLLTSLISNLVFIPGDCIKAILTVVIVRRLRKQGGFELYFR
|
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
| 0.0003
| 9.522879
|
O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
| 1.934028
|
MDTAGDTKTTDDGGVVNITYMHRLPDSEGMTLVNDIVAKWNKQHPDIQVKATKFDGKASDMIKKLETDVKSGEAPDLAQVGYAELPEVFTKGLLQDVTQYAEQYKNDFASGPYSLVQVGGKAYGLPQDTGPLVYFYNKAEFEKLGITEIPQTADEFIAAAKTAAAAGKYIMSYQPDEAGNMISGLAGASGGWYKVKGDSWVVNTETDGSKATADFYQQLLDAKAATTNPRWDPSFDASIKDGSLIGTVAAAWEAPLFMTSSGGTGSGEWQVAQLGDWFGNAGKTGPDGGSAVAVLKNSKHPKEAMEFLDWFNTQVPDLVSQGLVPAATTEDAETPSEWSTFFGGQDIMKEFKTANNNMGDFTYMPGFSAVAAKMNETAAKATDGSGKVADIFSDAQTTSVDTLKNFGLSVSE
|
O=C(NC1C(O)C(O)C(CO)OC1OC1C(O)C(CO)OCC1O)C
| 0.010267
| 7.988559
|
CC(=O)NC1C(OC2C(O)COC(CO)C2O)OC(CO)C(O)C1O
| 0.950408
|
MDTAGDTKTTDDGGVVNITYMHRLPDSEGMTLVNDIVAKWNKQHPDIQVKATKFDGKASDMIKKLETDVKSGEAPDLAQVGYAELPEVFTKGLLQDVTQYAEQYKNDFASGPYSLVQVGGKAYGLPQDTGPLVYFYNKAEFEKLGITEIPQTADEFIAAAKTAAAAGKYIMSYQPDEAGNMISGLAGASGGWYKVKGDSWVVNTETDGSKATADFYQQLLDAKAATTNPRWDPSFDASIKDGSLIGTVAAAWEAPLFMTSSGGTGSGEWQVAQLGDWFGNAGKTGPDGGSAVAVLKNSKHPKEAMEFLDWFNTQVPDLVSQGLVPAATTEDAETPSEWSTFFGGQDIMKEFKTANNNMGDFTYMPGFSAVAAKMNETAAKATDGSGKVADIFSDAQTTSVDTLKNFGLSVSE
|
O=C(NC1C(OC2C(O)C(O)C(O)C(CO)O2)C(O)C(CO)OC1OC1C(O)C(OC2C(O)C(O)C(O)OC2CO)OC(CO)C1O)C
| 11
| 4.958607
|
CC(=O)NC1C(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O
| -0.99203
|
MDTAGDTKTTDDGGVVNITYMHRLPDSEGMTLVNDIVAKWNKQHPDIQVKATKFDGKASDMIKKLETDVKSGEAPDLAQVGYAELPEVFTKGLLQDVTQYAEQYKNDFASGPYSLVQVGGKAYGLPQDTGPLVYFYNKAEFEKLGITEIPQTADEFIAAAKTAAAAGKYIMSYQPDEAGNMISGLAGASGGWYKVKGDSWVVNTETDGSKATADFYQQLLDAKAATTNPRWDPSFDASIKDGSLIGTVAAAWEAPLFMTSSGGTGSGEWQVAQLGDWFGNAGKTGPDGGSAVAVLKNSKHPKEAMEFLDWFNTQVPDLVSQGLVPAATTEDAETPSEWSTFFGGQDIMKEFKTANNNMGDFTYMPGFSAVAAKMNETAAKATDGSGKVADIFSDAQTTSVDTLKNFGLSVSE
|
O=C(NC1C(OC(C(O)C1OC1OC(C(O)C(O)C1O)CO)CO)O)C
| 0.0869
| 7.06098
|
CC(=O)NC1C(O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O
| 0.355757
|
IVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGADIALLELEEPVKVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKVPIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPKKP
|
c1ccc(cc1)C#Cc2ccc(o2)C(=O)N3CCC4(CC3)COc5c4cc(cc5)CN
| 0.0037
| 8.431798
|
NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4)o3)CC1)CO2
| 1.23456
|
IVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGADIALLELEEPVKVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKVPIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPKKP
|
C1=CC2=NC(N=C2C=C1)N
| 110
| 3.958607
|
NC1N=c2ccccc2=N1
| -1.633109
|
IVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGADIALLELEEPVKVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKVPIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPKKP
|
c1ccc(cc1)CCc2cc(cnc2)C(=O)N3CCC(CC3)c4cccc(c4)CN
| 0.015
| 7.823909
|
NCc1cccc(C2CCN(C(=O)c3cncc(CCc4ccccc4)c3)CC2)c1
| 0.844854
|
IVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGADIALLELEEPVKVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKVPIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPKKP
|
CCCOc1c(c(c(s1)C(=O)N2[C@@H]3CC[C@H]2CC(C3)c4cc(ccc4F)CN)C)Br
| 0.062
| 7.207608
|
CCCOc1sc(C(=O)N2[C@H]3CC[C@@H]2CC(c2cc(CN)ccc2F)C3)c(C)c1Br
| 0.449757
|
IVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGADIALLELEEPVKVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKVPIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPKKP
|
c1ccc(c(c1)C#Cc2ccc(o2)C(=O)N3CCC(CC3)c4cccc(c4)CN)F
| 0.01
| 8
|
NCc1cccc(C2CCN(C(=O)c3ccc(C#Cc4ccccc4F)o3)CC2)c1
| 0.957743
|
MHHHHHHSSGRENLYFQGTFAERYNIVCMLGKGSFGEVLKCKDRITQQEYAVKVINKASAKNKDTSTILREVELLKKLDHPNIMKLFEILEDSSSFYIVGELYTGGELFDEIIKRKRFSEHDAARIIKQVFSGITYMHKHNIVHRDLKPENILLESKEKDCDIKIIDFGLSTCFQQNTKMKDRIGTAYYIAPEVLRGTYDEKCDVWSAGVILYILLSGTPPFYGKNEYDILKRVETGKYAFDLPQWRTISDDAKDLIRKMLTFHPSLRITATQCLEHPWIQKYSSEE
|
Cc1cccc(c1)Cc2c3c(ncnc3n(n2)C(C)(C)C)N
| 0.0034
| 8.468521
|
Cc1cccc(Cc2nn(C(C)(C)C)c3ncnc(N)c23)c1
| 1.258102
|
GAMAEHAPRRCCLGWDFSTQQVKVVAVDAELNVFYEESVHFDRDLPEFGTQGGVHVHKDGLTVTSPVLMWVQALDIILEKMKASGFDFSQVLALSGAGQQHGSIYWKAGAQQALTSLSPDLRLHQQLQDCFSISDCPVWMDSSTTAQCRQLEAAVGGAQALSCLTGSRAYERFTGNQIAKIYQQNPEAYSHTERISLVSSFAASLFLGSYSPIDYSDGSGMNLLQIQDKVWSQACLGACAPHLEEKLSPPVPSCSVVGAISSYYVQRYGFPPGCKVVAFTGDNPASLAGMRLEEGDIAVSLGTSDTLFLWLQEPMPALEGHIFCNPVDSQHYMALLCFKNGSLMREKIRNESVSRSWSDFSKALQSTEMGNGGNLGFYFDVMEITPEIIGRHRFNTENHKVAAFPGDVEVRALIEGQFMAKRIHAEGLGYRVMSKTKILATGGASHNREILQVLADVFDAPVYVIDTANSACVGSAYRAFHGLAGGTDVPFSEVVKLAPNPRLAATPSPGASQVYEALLPQYAKLEQRILSQTRGPPE
|
C([C@H]([C@@H](C(=O)CO)O)O)F
| 25
| 4.60206
|
O=C(CO)[C@@H](O)[C@H](O)CF
| -1.220605
|
MYIGIDLGTSGVKVILLNEQGEVVAAQTEKLTVSRPHPLWSEQDPEQWWQATDRAMKALGDQHSLQDVKALGIAGQMHGATLLDAQQRVLRPAILWNDGRCAQECTLLEARVPQSRVITGNLMMPGFTAPKLLWVQRHEPEIFRQIDKVLLPKDYLRLRMTGEFASDMSDAAGTMWLDVAKRDWSDVMLQACDLSRDQMPALYEGSEITGALLPEVAKAWGMATVPVVAGGGDNAAGAVGVGMVDANQAMLSLGTSGVYFAVSEGFLSKPESAVHSFCHALPQRWHLMSVMLSAASCLDWAAKLTGLSNVPALIAAAQQADESAEPVWFLPYLSGERTPHNNPQAKGVFFGLTHQHGPNELARAVLEGVGYALADGMDVVHACGIKPQSVTLIGGGARSEYWRQMLADISGQQLDYRTGGDVGPALGAARLAQIAANPEKSLIELLPQLPLEQSHLPDAQRYAAYQPRRETFRRLYQQLLPLMA
|
C([C@H]([C@@H](C(=O)CO)O)O)O
| 74
| 4.130768
|
O=C(CO)[C@@H](O)[C@H](O)CO
| -1.52274
|
GTLDKFKKEGKEKYCPKTYTFDDGKVIIKAGARVEEEKVKRLYWASKEVNSQFFRVYGIDKPLEEGNPDDILTMVIYNSPEEYKLNSVLYGYDTNNGGMYIEPEGTFFTYEREAQESTYTLEELFRHEYTHYLQGRYAVPGQWGRTKLYDNDRLTWYEEGGAELFAGSTRTSGILPRKSIVSNIHNTTRNNRYKLSDTVHSKYGASFEFYNYACMFMDYMYNKDMGILNKLNDLAKNNDVDGYDNYIRDLSSNHALNDKYQDHMQERIDNYENLTVPFVADDYLVRHAYKNPNEIYSEISEVAKLKDAKSEVKKSQYFSTFTLRGSYTGGVSKGKLEDQKAMNKFIDDSLKKLDTYSWSGYKTLTAYFTNYKVDSSNKVTYDVVFHGYLPNEG
|
CC(=O)c1ccc(cc1)NC(=O)CS
| 0.017
| 7.769551
|
CC(=O)c1ccc(NC(=O)CS)cc1
| 0.810007
|
MDVVSLDKPFMYFEEIDNELDYEPESANEVAKKLPYQGQLKLLLGELFFLSKLQRHGILDGATVVYIGSAPGTHIRYLRDHFYNLGVIIKWMLIDGRHHDPILNGLRDVTLVTRFVDEEYLRSIKKQLHPSKIILISDVRSKRGGNEPSTADLLSNYALQNVMISILNPVASSLKWRCPFPDQWIKDFYIPHGNKMLQPFAPSYSAEMRLLSIYTGENMRLTRVTKSDAVNYEKKMYYLNKIVRNKVVVNFDYPNQEYDYFHMYFMLRTVYCNKTFPTTKAKVLFLQQSIFRFLNIP
|
C[N+]1=C(C=CNC1=O)N
| 85.5
| 4.068034
|
C[n+]1c(N)cc[nH]c1=O
| -1.562958
|
MDVVSLDKPFMYFEEIDNELDYEPESANEVAKKLPYQGQLKLLLGELFFLSKLQRHGILDGATVVYIGSAPGTHIRYLRDHFYNLGVIIKWMLIDGRHHDPILNGLRDVTLVTRFVDEEYLRSIKKQLHPSKIILISDVRSKRGGNEPSTADLLSNYALQNVMISILNPVASSLKWRCPFPDQWIKDFYIPHGNKMLQPFAPSYSAEMRLLSIYTGENMRLTRVTKSDAVNYEKKMYYLNKIVRNKVVVNFDYPNQEYDYFHMYFMLRTVYCNKTFPTTKAKVLFLQQSIFRFLNIP
|
C[n+]1cnc2c(c1N)nc[nH]2
| 97.900002
| 4.009217
|
C[n+]1cnc2[nH]cnc2c1N
| -1.600664
|
MDVVSLDKPFMYFEEIDNELDYEPESANEVAKKLPYQGQLKLLLGELFFLSKLQRHGILDGATVVYIGSAPGTHIRYLRDHFYNLGVIIKWMLIDGRHHDPILNGLRDVTLVTRFVDEEYLRSIKKQLHPSKIILISDVRSKRGGNEPSTADLLSNYALQNVMISILNPVASSLKWRCPFPDQWIKDFYIPHGNKMLQPFAPSYSAEMRLLSIYTGENMRLTRVTKSDAVNYEKKMYYLNKIVRNKVVVNFDYPNQEYDYFHMYFMLRTVYCNKTFPTTKAKVLFLQQSIFRFLNIP
|
CN1C=CC(=NC1=O)N
| 144
| 3.841638
|
Cn1ccc(N)nc1=O
| -1.708096
|
MDVVSLDKPFMYFEEIDNELDYEPESANEVAKKLPYQGQLKLLLGELFFLSKLQRHGILDGATVVYIGSAPGTHIRYLRDHFYNLGVIIKWMLIDGRHHDPILNGLRDVTLVTRFVDEEYLRSIKKQLHPSKIILISDVRSKRGGNEPSTADLLSNYALQNVMISILNPVASSLKWRCPFPDQWIKDFYIPHGNKMLQPFAPSYSAEMRLLSIYTGENMRLTRVTKSDAVNYEKKMYYLNKIVRNKVVVNFDYPNQEYDYFHMYFMLRTVYCNKTFPTTKAKVLFLQQSIFRFLNIPTTSTEKVSHE
|
C[n+]1cnc(c2c1[nH]cn2)N
| 86
| 4.065502
|
C[n+]1cnc(N)c2nc[nH]c21
| -1.564581
|
MSSQKVFGITGPVSTVGATAAENKLNDSLIQELKKEGSFETEQETANRVQVLKILQELAQRFVYEVSKKKNMSDGMARDAGGKIFTYGSYRLGVHGPGSDIDTLVVVPKHVTREDFFTVFDSLLRERKELDEIAPVPDAFVPIIKIKFSGISIDLICARLDQPQVPLSLTLSDKNLLRNLDEKDLRALNGTRVTDEILELVPKPNVFRIALRAIKLWAQRRAVYANIFGFPGGVAWAMLVARICQLYPNACSAVILNRFFIILSEWNWPQPVILKPIEDGPLQVRVWNPKIYAQDRSHRMPVITPAYPSMCATHNITESTKKVILQEFVRGVQITNDIFSNKKSWANLFEKNDFFFRYKFYLEITAYTRGSDEQHLKWSGLVESKVRLLVMKLEVLAGIKIAHPFTKPFESSYCCPTEDDYEMIQDKYGSHKTETALNALKLVTDENKEEESIKDAPKAYLSTMYIGLDFNIENKKEKVDIHIPCTEFVNLCRSFNEDYGDHKVFNLALRFVKGYDLPDEVFDENEKRPS
|
C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O
| 20,000
| 1.69897
|
O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]
| -3.081714
|
GSHMIKVLSPAKINLGLWVLGRLPSGYHEILTLYQEIPFYDEIYIREGVLRVETNIGIPQEENLVYKGLREFERITGIEINYSIFIQKNIPPGAGLGGGSSNLAVVLKKVNELLGSPLSEEELRELVGSISADAPFFLLGKSAIGRGKGEVLEPVETEISGKITLVIPQVSSSTGRVYSSLREEHFVTPEYAEEKIQRIISGEVEEIENVLGDIARELYPEINEVYRFVEYLGFKPFVSGSGSTVYFFGGASEELKKAAKMRGWKVVELEL
|
c1ccc2c(c1)[nH]c(n2)CC(=O)NC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=NC4=O)N)O)O
| 85.800003
| 4.066513
|
Nc1ccn([C@@H]2O[C@H](CNC(=O)Cc3nc4ccccc4[nH]3)[C@@H](O)[C@H]2O)c(=O)n1
| -1.563933
|
GSHMIKVLSPAKINLGLWVLGRLPSGYHEILTLYQEIPFYDEIYIREGVLRVETNIGIPQEENLVYKGLREFERITGIEINYSIFIQKNIPPGAGLGGGSSNLAVVLKKVNELLGSPLSEEELRELVGSISADAPFFLLGKSAIGRGKGEVLEPVETEISGKITLVIPQVSSSTGRVYSSLREEHFVTPEYAEEKIQRIISGEVEEIENVLGDIARELYPEINEVYRFVEYLGFKPFVSGSGSTVYFFGGASEELKKAAKMRGWKVVELEL
|
c1ccc2c(c1)[nH]c(n2)CCC(=O)NC[C@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=NC4=O)N)O)O
| 71.199997
| 4.14752
|
Nc1ccn([C@@H]2O[C@@H](CNC(=O)CCc3nc4ccccc4[nH]3)[C@@H](O)[C@H]2O)c(=O)n1
| -1.512001
|
SYTASRKHLYVDKNTKVICQGFTGKQGTFHSQQALEYGTNLVGGTTPGKGGKTHLGLPVFNTVKEAKEQTGATASVIYVPPPFAAAAINEAIDAEVPLVVCITEGIPQQDMVRVKHRLLRQGKTRLIGPNCPGVINPGECKIGIMPGHIHKKGRIGIVSRSGTLTYEAVHQTTQVGLGQSLCVGIGGDPFNGTDFTDCLEIFLNDPATEGIILIGEIGGNAEENAAEFLKQHNSGPKSKPVVSFIAGLTAPPGRRMGHAGAIIAGGKGGAKEKITALQSAGVVVSMSPAQLGTTIYKEFEKRKMLLVHHHHHH
|
C(CC(=O)O)C(=O)O
| 50,000
| 1.30103
|
O=C(O)CCC(=O)O
| -3.336825
|
ACRQEPQPQGPPPAAGAVASYDYLVIGGGSGGLASARRAAELGARAAVVESHKLGGTCVNVGCVPKKVMWNTAVHSEFMHDHADYGFPSCEGKFNWRVIKEKRDAYVSRLNAIYQNNLTKSHIEIIRGHAAFTSDPKPTIEVSGKKYTAPHILIATGGMPSTPHESQIPGASLGITSDGFFQLEELPGRSVIVGAGYIAVEMAGILSALGSKTSLMIRHDKVLRSFDSMISTNCTEELENAGVEVLKFSQVKEVKKTLSGLEVSMVTAVPGRLPVMTMIPDVDCLLWAIGRVPNTKDLSLNKLGIQTDDKGHIIVDEFQNTNVKGIYAVGDVCGKALLTPVAIAAGRKLAHRLFEYKEDSKLDYNNIPTVVFSHPPIGTVGLTEDEAIHKYGIENVKTYSTSFTPMYHAVTKRKTKCVMKMVCANKEEKVVGIHMQGLGCDEMLQGFAVAVKMGATKADFDNTVAIHPTSSEELVTLR
|
CN1c2ccccc2N=C3C1=CC=CC3=O
| 7
| 5.154902
|
Cn1c2cccc(=O)c-2nc2ccccc21
| -0.866189
|
VVGGTDADEGEWPWQVSLHALGQGHICGASLISPNWLVSAAHCYIDDRGFRYSDPTQWTAFLGLHDQSQRSAPGVQERRLKRIISHPFFNDFTFDYDIALLELEKPAEYSSMVRPICLPDASHVFPAGKAIWVTGWGHTQYGGTGALILQKGEIRVINQTTCENLLPQQITPRMMCVGFLSGGVDSCQGDSGGPLSSVEADGRIFQAGVVSWGDGCAQRNKPGVYTRLPLFRDWIKENTGV
|
[H]/N=C(N)/c1cc(ccc1)COc2cc(cc(c2)C(=O)NC3CCC(CC3)N)OCc4cc(ccc4)/C(=N/[H])/N
| 0.003
| 8.522879
|
[H]/N=C(\N)c1cccc(COc2cc(OCc3cccc(/C(N)=N/[H])c3)cc(C(=O)NC3CCC(N)CC3)c2)c1
| 1.292949
|
VVGGTDADEGEWPWQVSLHALGQGHICGASLISPNWLVSAAHCYIDDRGFRYSDPTQWTAFLGLHDQSQRSAPGVQERRLKRIISHPFFNDFTFDYDIALLELEKPAEYSSMVRPICLPDASHVFPAGKAIWVTGWGHTQYGGTGALILQKGEIRVINQTTCENLLPQQITPRMMCVGFLSGGVDSCQGDSGGPLSSVEADGRIFQAGVVSWGDGCAQRNKPGVYTRLPLFRDWIKENTGV
|
[H]/N=C(c1cccc(c1)C[C@@H](C(=O)N2CCC(CC2)CCN/C(=N[H])/N)NS(=O)(=O)c3ccc4ccccc4c3)/N
| 0.046
| 7.337242
|
[H]/N=C(/N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(CCNC(=N)N)CC2)c1
| 0.532863
|
VVGGTDADEGEWPWQVSLHALGQGHICGASLISPNWLVSAAHCYIDDRGFRYSDPTQWTAFLGLHDQSQRSAPGVQERRLKRIISHPFFNDFTFDYDIALLELEKPAEYSSMVRPICLPDASHVFPAGKAIWVTGWGHTQYGGTGALILQKGEIRVINQTTCENLLPQQITPRMMCVGFLSGGVDSCQGDSGGPLSSVEADGRIFQAGVVSWGDGCAQRNKPGVYTRLPLFRDWIKENTGV
|
[H]/N=C(c1cccc(c1)OC[C@@H](C(=O)N2CCC(CC2)CCN)NS(=O)(=O)c3ccc4ccccc4c3)/N
| 0.3
| 6.522879
|
[H]/N=C(/N)c1cccc(OC[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(CCN)CC2)c1
| 0.010792
|
VVGGTDADEGEWPWQVSLHALGQGHICGASLISPNWLVSAAHCYIDDRGFRYSDPTQWTAFLGLHDQSQRSAPGVQERRLKRIISHPFFNDFTFDYDIALLELEKPAEYSSMVRPICLPDASHVFPAGKAIWVTGWGHTQYGGTGALILQKGEIRVINQTTCENLLPQQITPRMMCVGFLSGGVDSCQGDSGGPLSSVEADGRIFQAGVVSWGDGCAQRNKPGVYTRLPLFRDWIKENTGV
|
[H]/N=C(c1cccc(c1)C[C@@H](C(=O)N2CCN(CC2)C(=O)C3CCN(CC3)/C(=N[H])/N)NS(=O)(=O)c4c(cc(cc4C(C)C)C(C)C)C(C)C)/N
| 0.014
| 7.853872
|
[H]/N=C(/N)c1cccc(C[C@H](NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)C(=O)N2CCN(C(=O)C3CCN(C(=N)N)CC3)CC2)c1
| 0.864063
|
VVGGTDADEGEWPWQVSLHALGQGHICGASLISPNWLVSAAHCYIDDRGFRYSDPTQWTAFLGLHDQSQRSAPGVQERRLKRIISHPFFNDFTFDYDIALLELEKPAEYSSMVRPICLPDASHVFPAGKAIWVTGWGHTQYGGTGALILQKGEIRVINQTTCENLLPQQITPRMMCVGFLSGGVDSCQGDSGGPLSSVEADGRIFQAGVVSWGDGCAQRNKPGVYTRLPLFRDWIKENTGV
|
[H]/N=C(N)/c1ccc(cc1)Oc2cc(cc(c2)C(=O)NC3CCC(CC3)N)Oc4ccc(cc4)/C(=N/[H])/N
| 0.01
| 8
|
[H]/N=C(\N)c1ccc(Oc2cc(Oc3ccc(/C(N)=N/[H])cc3)cc(C(=O)NC3CCC(N)CC3)c2)cc1
| 0.957743
|
MDVARNGARGSVESPPNRKVYMDYNATTPLEPEVIQAVTEAMKEAWGNPSSSYVAGRKAKDIINTARASLAKMIGGKPQDIIFTSGGTESNNLVIHSTVRCFHEQQTLQGRTVDQISPEEGTRPHFITCTVEHDSIRLPLEHLVEDQVAEVTFVPVSKVNGQVEVEDILAAVRPTTCLVTIMLANNETGVIMPISEISRRIKALNQIRAASGLPRVLVHTDAAQALGKRRVDVEDLGVDFLTIVGHKFYGPRIGALYVRGVGKLTPLYPMLFGGGQERNFRPGTENTPMIAGLGKAADLVSENCETYEAHMRDIRDYLEERLEAEFGKRIHLNSRFPGVERLPNTCNFSIQGSQLRGYMVLAQCQTLLASVGASCHSDHEDRPSPVLLSCGIPVDVARNAVRLSVGRSTTRAEVDLIVQDLKQAVNQLEGPV
|
C([C@@H](C(=O)O)N)S
| 9,600
| 2.017729
|
N[C@@H](CS)C(=O)O
| -2.877365
|
IIDGYKCKEGSHPWQVALLKGNQLHCGGVLVDKYWVLTAAHCKMGQYQVQLGSDKIGDQSAQKIKATKSFRHPGYSTKTHVNDIMLVRLDEPVKMSSKVEAVQLPEHCEPPGTSCTVSGWGTTTSPDVTFPSDLMCSDVKLISSRECKKVYKDLLGKTMLCAGIPDSKTNTCNGDSGGPLVCNDTLQGLVSWGTYPCGQPNDPGVYTQVCKYKRWVMETMKTHR
|
Cn1cc(cn1)c2cccc(c2)NC(=O)CN3C/C(=N/N(C)C)/NC[C@H](C3=O)Cc4c(cccc4Cl)Cl
| 1.2
| 5.920819
|
CN(C)/N=C1/CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C(=O)[C@H](Cc2c(Cl)cccc2Cl)CN1
| -0.375176
|
IIDGYKCKEGSHPWQVALLKGNQLHCGGVLVDKYWVLTAAHCKMGQYQVQLGSDKIGDQSAQKIKATKSFRHPGYSTKTHVNDIMLVRLDEPVKMSSKVEAVQLPEHCEPPGTSCTVSGWGTTTSPDVTFPSDLMCSDVKLISSRECKKVYKDLLGKTMLCAGIPDSKTNTCNGDSGGPLVCNDTLQGLVSWGTYPCGQPNDPGVYTQVCKYKRWVMETMKTHR
|
Cc1ccc2c(c1)c(cn2S(=O)(=O)c3ccccc3Cl)[C@@H]4CNC(=N4)C
| 1.5
| 5.823909
|
CC1=N[C@H](c2cn(S(=O)(=O)c3ccccc3Cl)c3ccc(C)cc23)CN1
| -0.437303
|
GPGSMKVEKVFFVTSPIYYVNAAPHIGHVYSTLITDVIGRYHRVKGERVFALTGTDEHGQKVAEAAKQKQVSPYDFTTAVAGEFKKCFEQMDYSIDYFIRTTNEQHKAVVKELWTKLEQKGDIYLGRYEGWYSISDESFLTPQNITDGVDKDGNPCKVSLESGHVVTWVSEENYMFRLSAFRERLLEWYHANPGCIVPEFRRREVIRAVEKGLPDLSVSRARATLHNWAIPVPGNPDHCVYVWLDALTNYLTGSRLRVDESGKEVSLVDDFNELERFPADVHVIGKDILKFHAIYWPAFLLSAGLPLPKKIVAHGWWTKDRKKISKSLGNVFDPVEKAEEFGYDALKYFLLRESGFSDDGDYSDKNMIARLNGELADTLGNLVMRCTSAKINVNGEWPSPAAYTEEDESLIQLIKDLPGTADHYYLIPDIQKAIIAVFDVLRAINAYVTDMAPWKLVKTDPERLRTVLYITLEGVRVTTLLLSPILPRKSVVIFDMLGVPEVHRKGIENFEFGAVPPGTRLGPAVEGEVLFSKRSTENTKST
|
CN(CCN[C@@H]1CCNc2c1cc(cc2Cl)Cl)c3[nH]c4ccc(nc4n3)Cl
| 0.05
| 7.30103
|
CN(CCN[C@@H]1CCNc2c(Cl)cc(Cl)cc21)c1nc2nc(Cl)ccc2[nH]1
| 0.509648
|
GPGSMKVEKVFFVTSPIYYVNAAPHIGHVYSTLITDVIGRYHRVKGERVFALTGTDEHGQKVAEAAKQKQVSPYDFTTAVAGEFKKCFEQMDYSIDYFIRTTNEQHKAVVKELWTKLEQKGDIYLGRYEGWYSISDESFLTPQNITDGVDKDGNPCKVSLESGHVVTWVSEENYMFRLSAFRERLLEWYHANPGCIVPEFRRREVIRAVEKGLPDLSVSRARATLHNWAIPVPGNPDHCVYVWLDALTNYLTGSRLRVDESGKEVSLVDDFNELERFPADVHVIGKDILKFHAIYWPAFLLSAGLPLPKKIVAHGWWTKDRKKISKSLGNVFDPVEKAEEFGYDALKYFLLRESGFSDDGDYSDKNMIARLNGELADTLGNLVMRCTSAKINVNGEWPSPAAYTEEDESLIQLIKDLPGTADHYYLIPDIQKAIIAVFDVLRAINAYVTDMAPWKLVKTDPERLRTVLYITLEGVRVTTLLLSPILPRKSVVIFDMLGVPEVHRKGIENFEFGAVPPGTRLGPAVEGEVLFSKRSTENTKST
|
CN(CCNCc1cc(cc(c1)Cl)Cl)c2[nH]c3ccc(nc3n2)Cl
| 0.05
| 7.30103
|
CN(CCNCc1cc(Cl)cc(Cl)c1)c1nc2nc(Cl)ccc2[nH]1
| 0.509648
|
TQVAKKILVTCALPYANGSIHLGHMLEHIQADVWVRYQRMRGHEVNFICADDAHGTPIMLKAQQLGITPEQMIGEMSQEHQTDFAGFNISYDNYHSTHSEENRQLSELIYSRLKENGFIKNRTISQLYDPEKGMFLPDRFVKGTCPKCKSPDQYGDNCEVCGATYSPTELIEPKSVVSGATPVMRDSEHFFFDLPSFSEMLQAWTRSGALQEQVANKMQEWFESGLQQWDISRDAPYFGFEIPNAPGKYFYVWLDAPIGYMGSFKNLCDKRGDSVSFDEYWKKDSTAELYHFIGKDIVYFHSLFWPAMLEGSNFRKPSNLFVHGYVTVNGAKMSKSRGTFIKASTWLNHFDADSLRYYYTAKLSSRIDDIDLNLEDFVQRVNADIVNKVVNLASRNAGFINKRFDGVLASELADPQLYKTFTDAAEVIGEAWESREFGKAVREIMALADLANRYVDEQAPWVVAKQEGRDADLQAICSMGINLFRVLMTYLKPVLPKLTERAEAFLNTELTWDGIQQPLLGHKVNPFKALYNRIDMRQVEALVEASKEEVK
|
CSCC[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(NC=NC32)N)O)O)N
| 0.007
| 8.154902
|
CSCC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](N2C=NC3=C(N)NC=NC32)[C@H](O)[C@@H]1O
| 1.057047
|
TQVAKKILVTCALPYANGSIHLGHMLEHIQADVWVRYQRMRGHEVNFICADDAHGTPIMLKAQQLGITPEQMIGEMSQEHQTDFAGFNISYDNYHSTHSEENRQLSELIYSRLKENGFIKNRTISQLYDPEKGMFLPDRFVKGTCPKCKSPDQYGDNCEVCGATYSPTELIEPKSVVSGATPVMRDSEHFFFDLPSFSEMLQAWTRSGALQEQVANKMQEWFESGLQQWDISRDAPYFGFEIPNAPGKYFYVWLDAPIGYMGSFKNLCDKRGDSVSFDEYWKKDSTAELYHFIGKDIVYFHSLFWPAMLEGSNFRKPSNLFVHGYVTVNGAKMSKSRGTFIKASTWLNHFDADSLRYYYTAKLSSRIDDIDLNLEDFVQRVNADIVNKVVNLASRNAGFINKRFDGVLASELADPQLYKTFTDAAEVIGEAWESREFGKAVREIMALADLANRYVDEQAPWVVAKQEGRDADLQAICSMGINLFRVLMTYLKPVLPKLTERAEAFLNTELTWDGIQQPLLGHKVNPFKALYNRIDMRQVEALVEASKEEVK
|
CSCC[C@@H](CC(=O)O)N
| 560
| 3.251812
|
CSCC[C@H](N)CC(=O)O
| -2.08622
|
TQVAKKILVTCALPYANGSIHLGHMLEHIQADVWVRYQRMRGHEVNFICADDAHGTPIMLKAQQLGITPEQMIGEMSQEHQTDFAGFNISYDNYHSTHSEENRQLSELIYSRLKENGFIKNRTISQLYDPEKGMFLPDRFVKGTCPKCKSPDQYGDNCEVCGATYSPTELIEPKSVVSGATPVMRDSEHFFFDLPSFSEMLQAWTRSGALQEQVANKMQEWFESGLQQWDISRDAPYFGFEIPNAPGKYFYVWLDAPIGYMGSFKNLCDKRGDSVSFDEYWKKDSTAELYHFIGKDIVYFHSLFWPAMLEGSNFRKPSNLFVHGYVTVNGAKMSKSRGTFIKASTWLNHFDADSLRYYYTAKLSSRIDDIDLNLEDFVQRVNADIVNKVVNLASRNAGFINKRFDGVLASELADPQLYKTFTDAAEVIGEAWESREFGKAVREIMALADLANRYVDEQAPWVVAKQEGRDADLQAICSMGINLFRVLMTYLKPVLPKLTERAEAFLNTELTWDGIQQPLLGHKVNPFKALYNRIDMRQVEALVEASKEEVK
|
CSCC[C@H](N)[P@H](=O)O
| 1,900
| 2.721246
|
CSCC[C@H](N)[P@H](=O)O
| -2.426355
|
TQVAKKILVTCALPYANGSIHLGHMLEHIQADVWVRYQRMRGHEVNFICADDAHGTPIMLKAQQLGITPEQMIGEMSQEHQTDFAGFNISYDNYHSTHSEENRQLSELIYSRLKENGFIKNRTISQLYDPEKGMFLPDRFVKGTCPKCKSPDQYGDNCEVCGATYSPTELIEPKSVVSGATPVMRDSEHFFFDLPSFSEMLQAWTRSGALQEQVANKMQEWFESGLQQWDISRDAPYFGFEIPNAPGKYFYVWLDAPIGYMGSFKNLCDKRGDSVSFDEYWKKDSTAELYHFIGKDIVYFHSLFWPAMLEGSNFRKPSNLFVHGYVTVNGAKMSKSRGTFIKASTWLNHFDADSLRYYYTAKLSSRIDDIDLNLEDFVQRVNADIVNKVVNLASRNAGFINKRFDGVLASELADPQLYKTFTDAAEVIGEAWESREFGKAVREIMALADLANRYVDEQAPWVVAKQEGRDADLQAICSMGINLFRVLMTYLKPVLPKLTERAEAFLNTELTWDGIQQPLLGHKVNPFKALYNRIDMRQVEALVEASKEEVK
|
CSCC[C@@H](CO[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(NC=NC32)N)O)O)N
| 1
| 6
|
CSCC[C@H](N)CO[P@](=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)NC=NC32)[C@H](O)[C@@H]1O
| -0.324415
|
TQVAKKILVTCALPYANGSIHLGHMLEHIQADVWVRYQRMRGHEVNFICADDAHGTPIMLKAQQLGITPEQMIGEMSQEHQTDFAGFNISYDNYHSTHSEENRQLSELIYSRLKENGFIKNRTISQLYDPEKGMFLPDRFVKGTCPKCKSPDQYGDNCEVCGATYSPTELIEPKSVVSGATPVMRDSEHFFFDLPSFSEMLQAWTRSGALQEQVANKMQEWFESGLQQWDISRDAPYFGFEIPNAPGKYFYVWLDAPIGYMGSFKNLCDKRGDSVSFDEYWKKDSTAELYHFIGKDIVYFHSLFWPAMLEGSNFRKPSNLFVHGYVTVNGAKMSKSRGTFIKASTWLNHFDADSLRYYYTAKLSSRIDDIDLNLEDFVQRVNADIVNKVVNLASRNAGFINKRFDGVLASELADPQLYKTFTDAAEVIGEAWESREFGKAVREIMALADLANRYVDEQAPWVVAKQEGRDADLQAICSMGINLFRVLMTYLKPVLPKLTERAEAFLNTELTWDGIQQPLLGHKVNPFKALYNRIDMRQVEALVEASKEEVK
|
CSCC[C@@H](C(=O)O)N
| 50
| 4.30103
|
CSCC[C@H](N)C(=O)O
| -1.413589
|
TQVAKKILVTCALPYANGSIHLGHMLEHIQADVWVRYQRMRGHEVNFICADDAHGTPIMLKAQQLGITPEQMIGEMSQEHQTDFAGFNISYDNYHSTHSEENRQLSELIYSRLKENGFIKNRTISQLYDPEKGMFLPDRFVKGTCPKCKSPDQYGDNCEVCGATYSPTELIEPKSVVSGATPVMRDSEHFFFDLPSFSEMLQAWTRSGALQEQVANKMQEWFESGLQQWDISRDAPYFGFEIPNAPGKYFYVWLDAPIGYMGSFKNLCDKRGDSVSFDEYWKKDSTAELYHFIGKDIVYFHSLFWPAMLEGSNFRKPSNLFVHGYVTVNGAKMSKSRGTFIKASTWLNHFDADSLRYYYTAKLSSRIDDIDLNLEDFVQRVNADIVNKVVNLASRNAGFINKRFDGVLASELADPQLYKTFTDAAEVIGEAWESREFGKAVREIMALADLANRYVDEQAPWVVAKQEGRDADLQAICSMGINLFRVLMTYLKPVLPKLTERAEAFLNTELTWDGIQQPLLGHKVNPFKALYNRIDMRQVEALVEASKEEVK
|
CSCC[C@@H](CC(=O)O)N
| 1,200
| 2.920819
|
CSCC[C@H](N)CC(=O)O
| -2.298413
|
TQVAKKILVTCALPYANGSIHLGHMLEHIQADVWVRYQRMRGHEVNFICADDAHGTPIMLKAQQLGITPEQMIGEMSQEHQTDFAGFNISYDNYHSTHSEENRQLSELIYSRLKENGFIKNRTISQLYDPEKGMFLPDRFVKGTCPKCKSPDQYGDNCEVCGATYSPTELIEPKSVVSGATPVMRDSEHFFFDLPSFSEMLQAWTRSGALQEQVANKMQEWFESGLQQWDISRDAPYFGFEIPNAPGKYFYVWLDAPIGYMGSFKNLCDKRGDSVSFDEYWKKDSTAELYHFIGKDIVYFHSLFWPAMLEGSNFRKPSNLFVHGYVTVNGAKMSKSRGTFIKASTWLNHFDADSLRYYYTAKLSSRIDDIDLNLEDFVQRVNADIVNKVVNLASRNAGFINKRFDGVLASELADPQLYKTFTDAAEVIGEAWESREFGKAVREIMALADLANRYVDEQAPWVVAKQEGRDADLQAICSMGINLFRVLMTYLKPVLPKLTERAEAFLNTELTWDGIQQPLLGHKVNPFKALYNRIDMRQVEALVEASKEEVK
|
CSCC[C@@H](C(=O)O)N
| 29
| 4.537602
|
CSCC[C@H](N)C(=O)O
| -1.261927
|
MAHHHHHHMGTLEAQTQGPGSMSREKYYITTAIAYPNGKPHIGHAYELIATDAMARFQRLNGMDVYFLTGTDEHGIKMLQSARKEGITPRDLADRNTSAFRRMAEVLNSSNDDYIRTSEERHYKASQAIWQAMVANGDIYKGGYAGWYSVRDEAYYGEEETEVRADGVRYGPQGTPVEWVEEESYFFRLSAYQDKLLDLYENNPGFIMPAERRNEIVSFVKSGLKDLSISRTTFDWGIPVPGDEKHVMYVWVDALTNYITALGYPDTTDERWAYWPANAHIIGKDISRFHAVYWPAFLMSAQLPLPKRVFAHGFLFNRGEKMSKSVGNVIDPFELVERYGLDQLRYFLMREVPFGQDGSYSHEAIVNRTNADLANDLGNLAQRSLSMIAKNCEGKVPQPGAFSEADKAILDQADAALETARKAMDDQALHLALGAIFAVVAEANRYFAGQEPWALRKTDPARMGTVLYVTAEVLRRVGIMVQPFIPQSAEKLLDILAVPADKRQFADVLASPLAGGTDLPAPQPVFPRYVEADEQN
|
c1ccc2c(c1)C(=O)C=C(N2)NCCCNCc3cc(cc(c3)Cl)Cl
| 0.006
| 8.221848
|
O=c1cc(NCCCNCc2cc(Cl)cc(Cl)c2)[nH]c2ccccc12
| 1.099965
|
MAHHHHHHMGTLEAQTQGPGSMSREKYYITTAIAYPNGKPHIGHAYELIATDAMARFQRLNGMDVYFLTGTDEHGIKMLQSARKEGITPRDLADRNTSAFRRMAEVLNSSNDDYIRTSEERHYKASQAIWQAMVANGDIYKGGYAGWYSVRDEAYYGEEETEVRADGVRYGPQGTPVEWVEEESYFFRLSAYQDKLLDLYENNPGFIMPAERRNEIVSFVKSGLKDLSISRTTFDWGIPVPGDEKHVMYVWVDALTNYITALGYPDTTDERWAYWPANAHIIGKDISRFHAVYWPAFLMSAQLPLPKRVFAHGFLFNRGEKMSKSVGNVIDPFELVERYGLDQLRYFLMREVPFGQDGSYSHEAIVNRTNADLANDLGNLAQRSLSMIAKNCEGKVPQPGAFSEADKAILDQADAALETARKAMDDQALHLALGAIFAVVAEANRYFAGQEPWALRKTDPARMGTVLYVTAEVLRRVGIMVQPFIPQSAEKLLDILAVPADKRQFADVLASPLAGGTDLPAPQPVFPRYVEADEQN
|
c1cscc1NC(=O)NCCCNCc2cc(cc(c2)Cl)Cl
| 0.272
| 6.565431
|
O=C(NCCCNCc1cc(Cl)cc(Cl)c1)Nc1ccsc1
| 0.038071
|
MATIGRISTGSKSLDKLLGGGIETQAITEVFGEFGSGKTQLAHTLAVMVQLPPEEGGLNGSVMWIDTENTFRPERIREIAQNRGLDPDEVLKHIAYARAFNSNHQMLLVQQAEDMIKELLNTDRPVKLLIVDSLTSHFRSEYIGRGALAERQQKLAKHLADLHRLANLYDIAVFVTNQVQANGGHILAHSATLRVYLRKGKGGKRIARLIDAPHLPEGEAVFSITEKGIED
|
c1ccc2c(c1)nc(s2)N
| 730
| 3.136677
|
Nc1nc2ccccc2s1
| -2.160031
|
MATIGRISTGSKSLDKLLGGGIETQAITEVFGEFGSGKTQLAHTLAVMVQLPPEEGGLNGSVMWIDTENTFRPERIREIAQNRGLDPDEVLKHIAYARAFNSNHQMLLVQQAEDMIKELLNTDRPVKLLIVDSLTSHFRSEYIGRGALAERQQKLAKHLADLHRLANLYDIAVFVTNQVQANGGHILAHSATLRVYLRKGKGGKRIARLIDAPHLPEGEAVFSITEKGIED
|
c1ccc2cc(ccc2c1)O
| 460
| 3.337242
|
Oc1ccc2ccccc2c1
| -2.031453
|
MATIGRISTGSKSLDKLLGGGIETQAITEVFGEFGSGKTQLAHTLAVMVQLPPEEGGLNGSVMWIDTENTFRPERIREIAQNRGLDPDEVLKHIAYARAFNSNHQMLLVQQAEDMIKELLNTDRPVKLLIVDSLTSHFRSEYIGRGALAERQQKLAKHLADLHRLANLYDIAVFVTNQVQANGGHILAHSATLRVYLRKGKGGKRIARLIDAPHLPEGEAVFSITEKGIED
|
c1cc2c(cc[nH]2)cc1O
| 1,900
| 2.721246
|
Oc1ccc2[nH]ccc2c1
| -2.426355
|
MATIGRISTGSKSLDKLLGGGIETQAITEVFGEFGSGKTQLAHTLAVMVQLPPEEGGLNGSVMWIDTENTFRPERIREIAQNRGLDPDEVLKHIAYARAFNSNHQMLLVQQAEDMIKELLNTDRPVKLLIVDSLTSHFRSEYIGRGALAERQQKLAKHLADLHRLANLYDIAVFVTNQVQANGGHILAHSATLRVYLRKGKGGKRIARLIDAPHLPEGEAVFSITEKGIED
|
c1ccc2c(c1)cccc2O
| 430
| 3.366532
|
Oc1cccc2ccccc12
| -2.012676
|
MATIGRISTGSKSLDKLLGGGIETQAITEVFGEFGSGKTQLAHTLAVMVQLPPEEGGLNGSVMWIDTENTFRPERIREIAQNRGLDPDEVLKHIAYARAFNSNHQMLLVQQAEDMIKELLNTDRPVKLLIVDSLTSHFRSEYIGRGALAERQQKLAKHLADLHRLANLYDIAVFVTNQVQANGGHILAHSATLRVYLRKGKGGKRIARLIDAPHLPEGEAVFSITEKGIED
|
c1ccc2c(c1)cn[nH]2
| 1,000
| 3
|
c1ccc2[nH]ncc2c1
| -2.247652
|
MATIGRISTGSKSLDKLLGGGIETQAITEVFGEFGSGKTQLAHTLAVMVQLPPEEGGLNGSVMWIDTENTFRPERIREIAQNRGLDPDEVLKHIAYARAFNSNHQMLLVQQAEDMIKELLNTDRPVKLLIVDSLTSHFRSEYIGRGALAERQQKLAKHLADLHRLANLYDIAVFVTNQVQANGGHILAHSATLRVYLRKGKGGKRIARLIDAPHLPEGEAVFSITEKGIED
|
COC(=O)[C@H](Cc1c[nH]c2c1cccc2)N
| 570
| 3.244125
|
COC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
| -2.091148
|
MATIGRISTGSKSLDKLLGGGIETQAITEVFGEFGSGKTQLAHTLAVMVQLPPEEGGLNGSVMWIDTENTFRPERIREIAQNRGLDPDEVLKHIAYARAFNSNHQMLLVQQAEDMIKELLNTDRPVKLLIVDSLTSHFRSEYIGRGALAERQQKLAKHLADLHRLANLYDIAVFVTNQVQANGGHILAHSATLRVYLRKGKGGKRIARLIDAPHLPEGEAVFSITEKGIED
|
Cc1ccc2c(c1)cc[nH]2
| 2,100
| 2.677781
|
Cc1ccc2[nH]ccc2c1
| -2.45422
|
MHHHHHHSSGRENLYFQGDVGTVVGIDLGTTYSCVGVFKNGRVEIIANDQGNRITPSYVAFTPEGERLIGDAAKNQLTSNPENTVFDAKRLIGRTWNDPSVQQDIKFLPFKVVEKKTKPYIQVDIGGGQTKTFAPEEISAMVLTKMKETAEAYLGKKVTHAVVTVPAYFNDAQRQATKDAGTIAGLNVMRIINEPTAAAIAYGLDKREGEKNILVFDLGGGTFDVSLLTIDNGVFEVVATNGDTHLGGEDFDQRVMEHFIKLYKKKTGKDVRKDNRAVQKLRREVEKAKRALSSQHQARIEIESFYEGEDFSETLTRAKFEELNMDLFRSTMKPVQKVLEDSDLKKSDIDEIVLVGGSTRIPKIQQLVKEFFNGKEPSRGINPDEAVAYGAAVQAGVLSG
|
c1cn(c2c1c(ncn2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
| 0.064
| 7.19382
|
Nc1ncnc2c1ccn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
| 0.440918
|
MHHHHHHSSGRENLYFQGDVGTVVGIDLGTTYSCVGVFKNGRVEIIANDQGNRITPSYVAFTPEGERLIGDAAKNQLTSNPENTVFDAKRLIGRTWNDPSVQQDIKFLPFKVVEKKTKPYIQVDIGGGQTKTFAPEEISAMVLTKMKETAEAYLGKKVTHAVVTVPAYFNDAQRQATKDAGTIAGLNVMRIINEPTAAAIAYGLDKREGEKNILVFDLGGGTFDVSLLTIDNGVFEVVATNGDTHLGGEDFDQRVMEHFIKLYKKKTGKDVRKDNRAVQKLRREVEKAKRALSSQHQARIEIESFYEGEDFSETLTRAKFEELNMDLFRSTMKPVQKVLEDSDLKKSDIDEIVLVGGSTRIPKIQQLVKEFFNGKEPSRGINPDEAVAYGAAVQAGVLSG
|
c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)N
| 750
| 3.124939
|
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O1
| -2.167556
|
MHHHHHHSSGRENLYFQGDVGTVVGIDLGTTYSCVGVFKNGRVEIIANDQGNRITPSYVAFTPEGERLIGDAAKNQLTSNPENTVFDAKRLIGRTWNDPSVQQDIKFLPFKVVEKKTKPYIQVDIGGGQTKTFAPEEISAMVLTKMKETAEAYLGKKVTHAVVTVPAYFNDAQRQATKDAGTIAGLNVMRIINEPTAAAIAYGLDKREGEKNILVFDLGGGTFDVSLLTIDNGVFEVVATNGDTHLGGEDFDQRVMEHFIKLYKKKTGKDVRKDNRAVQKLRREVEKAKRALSSQHQARIEIESFYEGEDFSETLTRAKFEELNMDLFRSTMKPVQKVLEDSDLKKSDIDEIVLVGGSTRIPKIQQLVKEFFNGKEPSRGINPDEAVAYGAAVQAGVLSG
|
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
| 1.45
| 5.838632
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
| -0.427865
|
MHHHHHHSSGRENLYFQGDVGTVVGIDLGTTYSCVGVFKNGRVEIIANDQGNRITPSYVAFTPEGERLIGDAAKNQLTSNPENTVFDAKRLIGRTWNDPSVQQDIKFLPFKVVEKKTKPYIQVDIGGGQTKTFAPEEISAMVLTKMKETAEAYLGKKVTHAVVTVPAYFNDAQRQATKDAGTIAGLNVMRIINEPTAAAIAYGLDKREGEKNILVFDLGGGTFDVSLLTIDNGVFEVVATNGDTHLGGEDFDQRVMEHFIKLYKKKTGKDVRKDNRAVQKLRREVEKAKRALSSQHQARIEIESFYEGEDFSETLTRAKFEELNMDLFRSTMKPVQKVLEDSDLKKSDIDEIVLVGGSTRIPKIQQLVKEFFNGKEPSRGINPDEAVAYGAAVQAGVLSG
|
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(CP(=O)(O)O)O)O)O)N
| 52
| 4.283997
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
| -1.424508
|
MHHHHHHSSGRENLYFQGDVGTVVGIDLGTTYSCVGVFKNGRVEIIANDQGNRITPSYVAFTPEGERLIGDAAKNQLTSNPENTVFDAKRLIGRTWNDPSVQQDIKFLPFKVVEKKTKPYIQVDIGGGQTKTFAPEEISAMVLTKMKETAEAYLGKKVTHAVVTVPAYFNDAQRQATKDAGTIAGLNVMRIINEPTAAAIAYGLDKREGEKNILVFDLGGGTFDVSLLTIDNGVFEVVATNGDTHLGGEDFDQRVMEHFIKLYKKKTGKDVRKDNRAVQKLRREVEKAKRALSSQHQARIEIESFYEGEDFSETLTRAKFEELNMDLFRSTMKPVQKVLEDSDLKKSDIDEIVLVGGSTRIPKIQQLVKEFFNGKEPSRGINPDEAVAYGAAVQAGVLSG
|
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
| 0.064
| 7.19382
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
| 0.440918
|
MVIQWYPGHMAKAKREVSEQLKKVDVVFELVDARIPYSSRNPMIDEVINQKPRVVILNKKDMSNLNEMSKWEQFFIDKGYYPVSVDAKHGKNLKKVEAAAIKATAEKFEREKAKGLKPRAIRAMIVGIPNVGKSTLINKLAKRSIAQTGNKPGVTKQQQWIKVGNALQLLDTPGILWPKFEDEEVGKKLSLTGAIKDSIVHLDEVAIYGLNFLIQNDLARLKSHYNIEVPEDAEIIAWFDAIGKKRGLIRRGNEIDYEAVIELIIYDIRNAKIGNYCFDIFKDMTEELANDANN
|
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O[P@](=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N
| 3.26
| 5.486783
|
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O[P@](=O)(O)OP(=O)(O)O)[C@H]2O)c(=O)[nH]1
| -0.653428
|
MVIQWYPGHMAKAKREVSEQLKKVDVVFELVDARIPYSSRNPMIDEVINQKPRVVILNKKDMSNLNEMSKWEQFFIDKGYYPVSVDAKHGKNLKKVEAAAIKATAEKFEREKAKGLKPRAIRAMIVGIPNVGKSTLINKLAKRSIAQTGNKPGVTKQQQWIKVGNALQLLDTPGILWPKFEDEEVGKKLSLTGAIKDSIVHLDEVAIYGLNFLIQNDLARLKSHYNIEVPEDAEIIAWFDAIGKKRGLIRRGNEIDYEAVIELIIYDIRNAKIGNYCFDIFKDMTEELANDANN
|
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)NC(=NC2=O)N
| 4.31
| 5.365523
|
Nc1nc(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H]3O)c2[nH]1
| -0.731165
|
MVIQWYPGHMAKAKREVSEQLKKVDVVFELVDARIPYSSRNPMIDEVINQKPRVVILNKKDMSNLNEMSKWEQFFIDKGYYPVSVDAKHGKNLKKVEAAAIKATAEKFEREKAKGLKPRAIRAMIVGIPNVGKSTLINKLAKRSIAQTGNKPGVTKQQQWIKVGNALQLLDTPGILWPKFEDEEVGKKLSLTGAIKDSIVHLDEVAIYGLNFLIQNDLARLKSHYNIEVPEDAEIIAWFDAIGKKRGLIRRGNEIDYEAVIELIIYDIRNAKIGNYCFDIFKDMTEELANDANN
|
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
| 4.84
| 5.315155
|
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
| -0.763455
|
GSHGMKVVIAGRPNAGKSSLLNALAGREAAIVTDIAGTTRDVLREHIHIDGMPLHIIDTAGLREASDEVERIGIERAWQEIEQADRVLFMVDGTTTDAVDPAEIWPEFIARLPAKLPITVVRNKADITGETLGMSEVNGHALIRLSARTGEGVDVLRNHLKQSMGFDTNMEG
|
P(=O)(OP(=O)(OCC1C(O)C(O)C(n2c3N=C(N)NC(=O)c3nc2)O1)[O-])(O[Al-2](F)(F)(F)F)[O-]
| 0.92
| 6.036212
|
Nc1nc2c(ncn2C2OC(COP(=O)([O-])OP(=O)([O-])O[Al-2](F)(F)(F)F)C(O)C2O)c(=O)[nH]1
| -0.3012
|
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.