id int64 553 295M | buildingblock1_smiles stringclasses 271
values | buildingblock2_smiles stringclasses 693
values | buildingblock3_smiles stringclasses 866
values | molecule_smiles stringlengths 44 121 | protein_name stringclasses 3
values | binds int64 0 1 |
|---|---|---|---|---|---|---|
196,010,371 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | N#Cc1cc(N)ccc1F | N#Cc1cc(Nc2nc(Nc3ccc(C(=O)N[Dy])nc3)nc(Nc3cccc4cnccc34)n2)ccc1F | HSA | 1 |
82,726,250 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cc1Cl | Cn1c(N)cc(=O)n(C)c1=O | Cn1c(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cnc(Cl)cc3Cl)n2)cc(=O)n(C)c1=O | sEH | 1 |
259,054,956 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Nc1cc(Cl)c(O)c(Cl)c1 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)n[nH]1 | BRD4 | 1 |
83,487,380 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | NCC1CC2(CC2)CO1 | Cn1cncc1C(CNc1nc(NCC2CC3(CC3)CO2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)N1CCCC1 | sEH | 1 |
13,471,083 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccc(O)c(CN)n1.Cl.Cl | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1ccc(O)c(CNc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)n1 | BRD4 | 1 |
83,401,154 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(NCCN3C(=O)c4ccccc4S3(=O)=O)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)n[nH]1 | sEH | 1 |
18,224,262 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1c(Br)cncc1Br | CC(CN)Sc1ccccc1 | CC(C)CC(Nc1nc(NCc2c(Br)cncc2Br)nc(NCC(C)Sc2ccccc2)n1)C(=O)N[Dy] | BRD4 | 1 |
81,874,064 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)COCCN.Cl | NCc1cnn(Cc2ccccc2)c1 | CNC(=O)COCCNc1nc(NCc2cnn(Cc3ccccc3)c2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
19,327,674 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1ccc2[nH]ccc2c1 | Cl.Cn1cc(CN)c(Br)n1 | CC(OC(C)(C)C)C(Nc1nc(NCc2ccc3[nH]ccc3c2)nc(NCc2cn(C)nc2Br)n1)C(=O)N[Dy] | BRD4 | 1 |
114,918,804 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Nc1nccc(=O)[nH]1 | Cn1cc(Nc2nc(Nc3nccc(=O)[nH]3)nc(N[C@H](C(=O)N[Dy])c3ccsc3)n2)ccc1=O | BRD4 | 1 |
293,015,761 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2nc(-c3cccnc3)cs2)nc(N2C[C@@H](O)C[C@@H]2C(=O)N[Dy])n1 | HSA | 1 |
82,134,512 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | NCc1cccc2c1OCO2 | Cc1cnc(Nc2nc(NCc3cccc4c3OCO4)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cn1 | sEH | 1 |
82,705,988 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccccc1-c1nnn[nH]1 | Cl.NCC1OCCc2ccsc21 | O=C(N[Dy])C1CCC(CNc2nc(NCC3OCCc4ccsc43)nc(Nc3ccccc3-c3nnn[nH]3)n2)CC1 | sEH | 1 |
83,827,094 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | Cl.Nc1cc(O)ccn1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3cc(O)ccn3)nc(Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)n2)CC1 | sEH | 1 |
82,849,505 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | Nc1cc(F)cc(F)c1 | CC(CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cc(F)cc(F)c2)n1)OC(C)(C)C | sEH | 1 |
83,225,243 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1csc(N)n1 | Cc1csc(N)n1 | Cc1csc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3nc(C)cs3)n2)n1 | sEH | 1 |
111,288,966 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | CC(CN)c1c(Cl)cccc1Cl | CNC(=O)c1ccc(Nc2nc(NCC(C)c3c(Cl)cccc3Cl)nc(N[C@H](C(=O)N[Dy])C3CC3)n2)cc1F | BRD4 | 1 |
104,168,680 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | CC(C)NC(=O)NCCN.Cl.Cl | CC(C)NC(=O)NCCNc1nc(NCc2nnc3ncccn23)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | HSA | 1 |
82,841,345 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | Cc1ccc(N)c(CO)c1 | Cc1ccc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3nc4ccccc4c4c3ncn4CC(C)C)n2)c(CO)c1 | sEH | 1 |
271,081,901 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(C(F)(F)F)c1 | Nc1nc(Cl)c2cn[nH]c2n1 | O=C(C[C@H](Cc1ccc(I)cc1)Nc1nc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc(Nc2nc(Cl)c3cn[nH]c3n2)n1)N[Dy] | sEH | 1 |
123,938,116 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccncn1 | NCc1cnns1 | O=C(N[Dy])[C@@H](Cc1ccc(F)c(F)c1)Nc1nc(NCc2ccncn2)nc(NCc2cnns2)n1 | HSA | 1 |
264,760,359 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | NCC1CN2CCN1CC2 | CC(=O)SCCNc1nc(NCC2CN3CCN2CC3)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | BRD4 | 1 |
121,260,671 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1F | NCC1CCC(C(F)F)CC1 | Cc1c(F)cccc1Nc1nc(NCC2CCC(C(F)F)CC2)nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | sEH | 1 |
189,684,082 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | COC(=O)c1cc(Cl)nc(Cl)c1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2Cl)nc(Nc2c(C(=O)OC)cc(Cl)nc2Cl)n1 | HSA | 1 |
187,523,367 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | COC(=O)c1ccc(N)cc1C | CCSCCNc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2ccc(C(=O)OC)c(C)c2)n1 | BRD4 | 1 |
81,915,980 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCCOC1 | N#Cc1cnn(-c2ccccc2)c1N | COC(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2c(C#N)cnn2-c2ccccc2)n1)C1CCCOC1 | sEH | 1 |
82,219,799 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | CC(C)(C)c1nnc(CN)s1.Cl | CC(C)(C)c1nnc(CNc2nc(NCc3nc(-c4ccncc4)no3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)s1 | sEH | 1 |
83,073,758 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(-c2cc(N)on2)c1 | NCc1cccc(C(=O)N2CCCC2)c1 | COc1cccc(-c2cc(Nc3nc(NCc4cccc(C(=O)N5CCCC5)c4)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)on2)c1 | sEH | 1 |
103,585,276 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC#CCN | COC(=O)c1cc(Cl)nc(Cl)c1N | CCC#CCNc1nc(Nc2c(C(=O)OC)cc(Cl)nc2Cl)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | HSA | 1 |
73,227,249 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)cc(N)cc1F | Cl.Cl.NCCc1nc2c(s1)COCC2 | COc1c(F)cc(Nc2nc(NCCc3nc4c(s3)COCC4)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)cc1F | BRD4 | 1 |
191,425,171 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCCC3CSC3)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)n1 | HSA | 1 |
253,379,432 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | Cl.NCC1CC2CC1C1CC21 | O=C(C[C@@H](Cc1ccccc1Cl)Nc1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(NCC2CC3CC2C2CC32)n1)N[Dy] | sEH | 1 |
82,145,315 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ncc(N)cc1Br | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(Cl)nc(Cl)c1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cnc(C)c(Br)c2)n1 | sEH | 1 |
200,026,511 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | COc1cncc(N)c1 | COc1cncc(Nc2nc(NCc3ccnc(C(N)=O)c3)nc(Nc3ccc(Cl)nc3C(=O)N[Dy])n2)c1 | sEH | 1 |
6,751,156 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC1(CN)CCC1 | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | C=CCC(Nc1nc(NCC2(OC)CCC2)nc(Nc2cc(-c3ccc(Cl)cc3)sc2C(=O)OC)n1)C(=O)N[Dy] | HSA | 1 |
18,966,861 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1nnc(CCCN)s1.Cl | NCc1cc2c(s1)CCSC2 | Cc1nnc(CCCNc2nc(NCc3cc4c(s3)CCSC4)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)s1 | BRD4 | 1 |
180,029,559 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | COC1(CN)CCC1 | COc1ccc(Nc2nc(NCC3(OC)CCC3)nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)n2)cc1OC | BRD4 | 1 |
82,506,530 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | N#Cc1ccc(N)cc1 | N#Cc1ccc(Nc2nc(NCc3c[nH]c4ccccc34)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1 | sEH | 1 |
259,561,704 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | COc1ccc(N)cn1 | CC(=O)SCCN.Cl | COc1ccc(Nc2nc(NCCSC(C)=O)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)cn1 | BRD4 | 1 |
19,208,753 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cn1ccc2cc(N)ccc21 | Nc1nc2cc(Br)ccn2n1 | CC(OC(C)(C)C)C(Nc1nc(Nc2ccc3c(ccn3C)c2)nc(Nc2nc3cc(Br)ccn3n2)n1)C(=O)N[Dy] | sEH | 1 |
200,053,710 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3ccc(O)cc3Cl)nc(Nc3ccc(Cl)nc3C(=O)N[Dy])n2)sc1Br | BRD4 | 1 |
262,777,970 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC1CCC(CCN)CC1 | CSSCCN.Cl | COC1CCC(CCNc2nc(NCCSSC)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)CC1 | sEH | 1 |
282,168,721 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | NCc1cnns1 | O=C(N[Dy])[C@@H]1CCCN1C(=O)[C@@H]1CCCN1c1nc(NCc2cnns2)nc(Nc2nncs2)n1 | HSA | 1 |
83,370,455 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOCC12CCCC2 | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(NCC2CCOCC23CCCC3)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
124,817,915 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | O=C(N[Dy])[C@@H](Cc1ccc(I)cc1)Nc1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(Nc2cc(Cl)c([N+](=O)[O-])cn2)n1 | sEH | 1 |
116,508,191 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(N[Dy])[C@@H](CC1CCCC1)Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)n1 | sEH | 1 |
82,061,279 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(Cl)nnc1N | Nc1cncnc1 | Cc1cc(Cl)nnc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cncnc2)n1 | sEH | 1 |
40,865,545 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC12CC3CC(CC(C3)C1)C2 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2c(C(=O)N[Dy])ccnc2OC)n1 | HSA | 1 |
285,495,349 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC(C)OC(C)(C)C)nc(N4Cc5ccccc5C[C@H]4C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
18,192,787 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC(O)C1CCCC1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCCC(O)C3CCCC3)nc(NC(CC(C)C)C(=O)N[Dy])n2)c1 | HSA | 1 |
73,467,460 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Cl.Cl.NCCCN1CCNC(=O)C1 | O=C1CN(CCCNc2nc(NCC=Cc3cccnc3)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)CCN1 | HSA | 1 |
82,701,488 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ncccc12 | CS(=O)(=O)CC1(CN)CCOCC1.Cl | CS(=O)(=O)CC1(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccc4ncccc34)n2)CCOCC1 | sEH | 1 |
82,148,318 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nccn1-c1ncccc1CN | CN(Cc1ccco1)Cc1ccccc1CN | Cc1nccn1-c1ncccc1CNc1nc(NCc2ccccc2CN(C)Cc2ccco2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,910,144 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cl.NCc1cnc(Cl)s1 | CCOC(=O)c1ncccc1Nc1nc(NCc2cnc(Cl)s2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
17,595,423 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CNC(=O)COCCN.Cl | CC(O)CCN | CNC(=O)COCCNc1nc(NCCC(C)O)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
82,189,499 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | NCC1CC2(CC2)CO1 | O=C(N[Dy])C1CCC(CNc2nc(NCCc3nnc4c(=O)[nH]ccn34)nc(NCC3CC4(CC4)CO3)n2)CC1 | sEH | 1 |
180,431,014 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ncon1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(NCc3ncon3)nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)n2)sc1Br | HSA | 1 |
235,836,298 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1nnn[nH]1 | O=C(N[Dy])C1c2ccccc2CN1c1nc(NCc2cncc(F)c2)nc(Nc2nnn[nH]2)n1 | HSA | 1 |
52,082,496 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCc1cn2cccc(F)c2n1 | Cc1cc(C)c(Nc2nc(NCc3cn4cccc(F)c4n3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)c(C(=O)N[Dy])c1 | BRD4 | 1 |
156,996,427 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1cnc(Cl)nc1 | CCOC(=O)c1ncccc1Nc1nc(Nc2cnc(Cl)nc2)nc(Nc2cc(Br)c(Cl)cc2C(=O)N[Dy])n1 | HSA | 1 |
83,827,295 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | NCC1CCCCC(F)(F)C1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3CCCCC(F)(F)C3)nc(Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)n2)CC1 | sEH | 1 |
83,549,705 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1CCC2CC2C1 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3CCC4CC4C3)nc(Nc3n[nH]c4ccc([N+](=O)[O-])cc34)n2)CC1 | sEH | 1 |
19,051,419 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1cc(N)ccc1=O | Cn1nccc1[C@@H]1OCC[C@H]1CN | CC(OC(C)(C)C)C(Nc1nc(NC[C@@H]2CCO[C@H]2c2ccnn2C)nc(Nc2ccc(=O)n(C)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
82,749,530 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | Cc1nnc(CCCN)s1.Cl | Cc1nnc(CCCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc(Cl)ccc3Cl)n2)s1 | sEH | 1 |
131,341,244 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1CCCS1(=O)=O | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])[C@@H]1CC[C@H](Nc2nc(NCCN3CCCS3(=O)=O)nc(NCc3cncc(F)c3)n2)C1 | sEH | 1 |
162,563,079 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COc1c(F)ccc(F)c1CNc1nc(Nc2cc(C(=O)O)cc(C(=O)N[Dy])c2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
148,321,174 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2cccc(N)c2)CC1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2cccc(CN3CCN(C)CC3)c2)nc(Nc2c(F)cc(Br)cc2C(=O)N[Dy])n1 | HSA | 1 |
135,068,615 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc2cccnc12 | N#Cc1c[nH]nc1N | N#Cc1c[nH]nc1Nc1nc(Nc2c(Br)cc(F)cc2C(=O)N[Dy])nc(Nc2nccc3cccnc23)n1 | sEH | 1 |
90,584,859 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)COCCN.Cl | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | CNC(=O)COCCNc1nc(NCC2(c3ccc(Cl)cc3Cl)CCCC2)nc(N[C@@H](Cc2c(F)c(F)c(F)c(F)c2F)C(=O)N[Dy])n1 | BRD4 | 1 |
81,888,773 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | NCC1(N2CCOCC2)CC1 | COC(=O)c1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(N4CCOCC4)CC3)n2)ccc1F | sEH | 1 |
81,936,344 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COCc1ccccc1CN | Cl.NCC1CC(CC(N)=O)CO1 | COCc1ccccc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2CC(CC(N)=O)CO2)n1 | sEH | 1 |
87,622,321 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1ccc2ncoc2c1 | O=C(N[Dy])[C@H](C/C=C/c1ccccc1)Nc1nc(NCC=Cc2cccnc2)nc(Nc2ccc3ncoc3c2)n1 | HSA | 1 |
195,783,407 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | NCc1cnns1 | O=C(N[Dy])c1ccc(Nc2nc(NCCC3CSC3)nc(NCc3cnns3)n2)cn1 | sEH | 1 |
227,240,781 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnnn1 | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(NCCn3cnnn3)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)ccc1Cl | BRD4 | 1 |
83,683,619 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Br)c(F)n1 | N#Cc1cnc2c(C#N)cnn2c1N | N#Cc1cnc2c(C#N)cnn2c1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc(Br)c(F)n2)n1 | sEH | 1 |
193,098,711 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | Nc1ccc2c(c1)CNC2=O | COc1ccc(CNc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3ccc(C(=O)N[Dy])cc3OC(F)(F)F)n2)c(C)c1OC | BRD4 | 1 |
81,993,821 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | Nc1cc(Cl)nnc1Cl | COc1ccccc1OCCCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(Cl)nnc2Cl)n1 | sEH | 1 |
226,660,191 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | CC(CCN)S(C)=O | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(NCCC(C)S(C)=O)nc(Nc2nc3ccc(C(=O)N[Dy])cc3s2)n1 | BRD4 | 1 |
245,893,208 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | NCC1(Cc2ccccc2)CC1 | O=C(C[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCCC2CSC2)nc(NCC2(Cc3ccccc3)CC2)n1)N[Dy] | sEH | 1 |
81,728,024 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(=O)Nc1cccc(N)n1 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | CC(=O)Nc1cccc(Nc2nc(NCCCCN3C(=O)c4ccccc4C3=O)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
71,787,106 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Nc1ccc2cnccc2c1 | Cl.Cl.NCc1cncc(F)c1 | O=C(CC[C@H](Nc1nc(NCc2cncc(F)c2)nc(Nc2ccc3cnccc3c2)n1)C(=O)N[Dy])OC1CCCCC1 | HSA | 1 |
204,818,182 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(Nc2ccc([N+](=O)[O-])c(C(=O)N[Dy])c2)nc(Nc2nncs2)n1 | HSA | 1 |
82,823,576 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | CC(C)(C#N)c1ccc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3nc(NCc4ccc(F)cc4)ccc3[N+](=O)[O-])n2)cc1 | sEH | 1 |
112,609,650 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(S(C)(=O)=O)cc1N | Cl.Cn1cc(N)ccc1=O | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@H](C(=O)N[Dy])C2CCCC2)n1 | BRD4 | 1 |
98,925,942 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1cccnc1Cl | O=C(N[Dy])[C@H](Cc1ccc(F)cc1)Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2cccnc2Cl)n1 | BRD4 | 1 |
70,297,874 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCC1CCCC2(CCC2)C1O | Cc1ccc(N)nn1 | Cc1ccc(Nc2nc(NCC3CCCC4(CCC4)C3O)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(C#N)c3)n2)nn1 | sEH | 1 |
69,170,601 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cn1cc(N)ccc1=O | Cl.NCc1ccsc1C(F)(F)F | Cn1cc(Nc2nc(NCc3ccsc3C(F)(F)F)nc(N[C@@H](CC(=O)N[Dy])c3ccc(C#N)cc3)n2)ccc1=O | BRD4 | 1 |
74,245,248 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(c2ccc(N)cc2F)CC1 | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
83,502,476 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc(C#N)cc2[N+](=O)[O-])n1 | sEH | 1 |
152,310,207 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NCc1ccc[nH]c1=O | O=C(N[Dy])c1cccc(F)c1Nc1nc(NCc2ccc[nH]c2=O)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
82,424,447 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccnc(N)c1 | NCC1CCC2CC2C1 | N#Cc1ccnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3CCC4CC4C3)n2)c1 | sEH | 1 |
10,773,961 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2cnccc2c1 | Cl.Cl.NCC(O)c1ccncc1 | C=CC[C@H](Nc1nc(NCC(O)c2ccncc2)nc(Nc2ccc3cnccc3c2)n1)C(=O)N[Dy] | HSA | 1 |
5,110,466 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1CCC(C(F)F)CC1 | Cc1cc2cc(CN)ccc2[nH]1 | C#CC[C@H](Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(NCC2CCC(C(F)F)CC2)n1)C(=O)N[Dy] | sEH | 1 |
11,401,802 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cl.NCc1cncc(F)c1 | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(NCc3cncc(F)c3)nc(N[C@@H](Cc3ccc(C(C)=O)cc3)C(=O)N[Dy])n2)sc1C | sEH | 1 |
25,587,753 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Cl.Cn1cc(N)ccc1=O | Cn1ccc(S(=O)(=O)NCCN)c1 | CN(c1nc(NCCNS(=O)(=O)c2ccn(C)c2)nc(Nc2ccc(=O)n(C)c2)n1)[C@@H](CC1CCCCC1)C(=O)N[Dy] | BRD4 | 1 |
48,445,531 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCc1cncc(F)c1 | Nc1cn2nc(Cl)ccc2n1 | Cc1cc(Br)c(Nc2nc(NCc3cncc(F)c3)nc(Nc3cn4nc(Cl)ccc4n3)n2)c(C(=O)N[Dy])c1 | HSA | 1 |
199,278,739 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(Nc4ccc(Cl)cc4C(=O)N[Dy])nc(Nc4cccc5cnccc45)n3)n2n1 | HSA | 1 |
119,012,274 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | NCc1noc2c1COCC2 | COc1ccc(Nc2nc(NCc3noc4c3COCC4)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
268,884,582 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NC1CCC(=O)CC1 | O=C1CCC(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)CC1 | BRD4 | 1 |
50,162,004 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2nc3ccccc3c3c2ncn3CC(C)C)n1 | BRD4 | 1 |
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