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 |
|---|---|---|---|---|---|---|
51,068,993 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CC(=O)N2 | N#Cc1nc[nH]c1N | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(Nc2ccc3c(c2)CC(=O)N3)nc(Nc2[nH]cnc2C#N)n1 | sEH | 1 |
82,180,058 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1ccc(F)c(Cl)c1F | O=C(N[Dy])C1CCC(CNc2nc(NCC=Cc3cccnc3)nc(Nc3ccc(F)c(Cl)c3F)n2)CC1 | sEH | 1 |
81,916,823 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCOC1 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | COC(CNc1nc(NCc2cn([C@@H]3COC[C@H]3OC)nn2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)C1CCOC1 | sEH | 1 |
242,989,436 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | NCc1cn(C(F)F)c2ccccc12 | CC(C)(CCC#N)CNc1nc(NCc2cn(C(F)F)c3ccccc23)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | sEH | 1 |
193,925,256 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Nc1ccc2c(c1)CNC2=O | O=C(N[Dy])c1ccc(Nc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3nncs3)n2)c(OC(F)(F)F)c1 | BRD4 | 1 |
82,240,145 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | CS(=O)(=O)c1ccc(N)cc1 | Cn1nnc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(S(C)(=O)=O)cc3)n2)c1C(F)F | sEH | 1 |
82,282,163 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOC2(CCOCC2)C1 | Cn1ccc(N)n1 | Cn1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3CCOC4(CCOCC4)C3)n2)n1 | sEH | 1 |
121,421,731 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCc1cn2cccc(F)c2n1 | O=C(N[Dy])[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCc2cn3cccc(F)c3n2)nc(NCc2ccc(O)c3ncccc23)n1 | HSA | 1 |
59,340,850 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.NCc1nc2ccccc2o1 | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2cncc(F)c2)nc(NCc2nc3ccccc3o2)n1 | HSA | 1 |
157,897,144 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | O=C(N[Dy])c1cc(Cl)c(Br)cc1Nc1nc(Nc2cn[nH]c2)nc(Nc2nc3cc([N+](=O)[O-])ccc3[nH]2)n1 | HSA | 1 |
209,088,577 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | Cc1ccc(C#N)cc1N | Cc1ccc(C#N)cc1Nc1nc(Nc2cccc(Br)c2C(=O)N[Dy])nc(Nc2cccc3ocnc23)n1 | HSA | 1 |
18,616,566 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCN(CCCN)S(C)(=O)=O | Cc1nn(CCN)c(C)c1Cl | CCN(CCCNc1nc(NCCn2nc(C)c(Cl)c2C)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1)S(C)(=O)=O | BRD4 | 1 |
260,495,565 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | CCOC(CN)CN(C)C | CC(=O)SCCN.Cl | CCOC(CNc1nc(NCCSC(C)=O)nc(N[C@H](CC(=O)N[Dy])c2cccs2)n1)CN(C)C | BRD4 | 1 |
18,072,735 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cc(F)c(Cl)cc1F | Cn1nccc1[C@@H]1OCC[C@H]1CN | CC(C)CC(Nc1nc(NCc2cc(F)c(Cl)cc2F)nc(NC[C@@H]2CCO[C@H]2c2ccnn2C)n1)C(=O)N[Dy] | BRD4 | 1 |
118,381,901 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1cccc(Cl)c1Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC(O)COc4cccc(Cl)c4Cl)nc(N[C@H](Cc4cc(F)cc(F)c4)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
510,556 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.Cl.NCC#Cc1cccnc1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCC#Cc2cccnc2)nc(NCc2cncc(F)c2)n1 | HSA | 1 |
188,269,472 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(N[Dy])c1ccc(Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(Nc3cc4cccnc4c4ncccc34)n2)cc1 | sEH | 1 |
218,974,755 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Cl | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3ccnc(C(=O)N[Dy])c3)nc(Nc3nccnc3Cl)n2)ccc1=O | BRD4 | 1 |
83,121,377 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)o1.Cl | Cc1c(N)cccc1Br | CSc1ccc(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cccc(Br)c3C)n2)o1 | sEH | 1 |
82,710,377 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | Cc1[nH][nH]c(=O)c1CCN | Cc1[nH][nH]c(=O)c1CCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cccnc2[N+](=O)[O-])n1 | sEH | 1 |
67,484,625 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cnccn1 | Br.Br.NCC1CCCN1c1cccnn1 | N#Cc1ccc(C[C@H](Nc2nc(NCC3CCCN3c3cccnn3)nc(Nc3cnccn3)n2)C(=O)N[Dy])cc1 | BRD4 | 1 |
82,848,608 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | COC(=O)c1cc(OC)c(OC)cc1N | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(NCC(C)OC(C)(C)C)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
135,621,735 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | NCc1cc2c(s1)CCSC2 | Cn1cc(Nc2nc(NCc3cc4c(s3)CCSC4)nc(Nc3c(Br)cccc3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
83,832,284 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(C2CC2)cs1 | COCc1ccccc1CN | COCc1ccccc1CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nc(C3CC3)cs2)n1 | sEH | 1 |
257,282,592 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | CNC(=O)c1ccc(N)cc1F | Cl.NCc1cc2ccccc2[nH]c1=O | CNC(=O)c1ccc(Nc2nc(NCc3cc4ccccc4[nH]c3=O)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)cc1F | BRD4 | 1 |
83,328,155 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | Cn1nnc(CNc2nc(NCC3CCN(c4ccc(Br)cc4)C3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c1C(F)F | sEH | 1 |
246,797,685 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | O=C(C[C@@H](Cc1ccc(Cl)cc1)Nc1nc(NCC2Cc3ccccc3C2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
82,280,189 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | Cl.Cl.NCc1ncc[nH]1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3ncc[nH]3)nc(NCC3CCN(c4ccc(Br)cc4)C3)n2)CC1 | sEH | 1 |
82,891,637 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | CC1CCc2nc(CN)sc2C1 | CCN(CCCNc1nc(NCc2nc3c(s2)CC(C)CC3)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)S(C)(=O)=O | sEH | 1 |
82,056,167 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | Cl.NCCS(=O)(=O)C1CCOCC1 | Cc1cc(C)nc(Nc2nc(NCCS(=O)(=O)C3CCOCC3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
284,184,955 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | NCc1ccon1 | O=C(N[Dy])[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1nc(NCc2ccon2)nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)n1 | HSA | 1 |
37,036,123 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1nncs1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2nncs2)nc(Nc2ccc(OC)cc2C(=O)N[Dy])n1 | HSA | 1 |
284,899,425 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C(N)=O | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(NCC(F)(F)C(N)=O)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)ccc1Cl | BRD4 | 1 |
164,688,301 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Cl.Cl.NCc1cncc(F)c1 | COC(=O)c1cc(Nc2nc(NCc3cncc(F)c3)nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)n2)ccc1F | HSA | 1 |
251,232,475 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1cc(C(F)(F)F)cnc1Cl | O=C(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2cc(C(F)(F)F)cnc2Cl)n1)N[Dy] | HSA | 1 |
208,747,624 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1cnc(Cl)c(Cl)c1 | O=C(N[Dy])c1c(Br)cccc1Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2cnc(Cl)c(Cl)c2)n1 | HSA | 1 |
208,605,454 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | Nc1nc[nH]n1 | O=C(N[Dy])c1c(Br)cccc1Nc1nc(NCc2nc(-c3ccncc3)no2)nc(Nc2nc[nH]n2)n1 | HSA | 1 |
82,649,648 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(F)c1 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | O=C(N[Dy])C1CCC(CNc2nc(NC[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)nc(Nc3ccc([N+](=O)[O-])c(F)c3)n2)CC1 | sEH | 1 |
103,779,396 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)n1 | Cl.Cn1cc(N)ccc1=O | COc1cccc(Nc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)n1 | BRD4 | 1 |
119,393,683 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc[nH]1 | NCc1ccsc1Br | O=C(N[Dy])[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1nc(NCc2ccc[nH]2)nc(NCc2ccsc2Br)n1 | HSA | 1 |
82,596,521 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Br)c(F)n1 | Nc1ncc[nH]c1=O | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc(Br)c(F)n3)nc(Nc3ncc[nH]c3=O)n2)CC1 | sEH | 1 |
82,981,622 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | CC(C)(C)c1ccc(O)c(N)c1 | COC(=O)c1ccc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cc(C(C)(C)C)ccc3O)n2)cc1OC | sEH | 1 |
569,792 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCC2(CCC2)CO1 | Nc1ccc(F)c([N+](=O)[O-])c1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCC2CCC3(CCC3)CO2)nc(Nc2ccc(F)c([N+](=O)[O-])c2)n1 | sEH | 1 |
83,479,256 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cn1cc(-c2ccccc2CN)cn1 | N#Cc1nc[nH]c1N | Cn1cc(-c2ccccc2CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3[nH]cnc3C#N)n2)cn1 | sEH | 1 |
271,723,894 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | Cl.Cl.NCc1cncc(F)c1 | Cc1nnc(CCCNc2nc(NCc3cncc(F)c3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)s1 | HSA | 1 |
97,950,346 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(Nc2cccc3cnccc23)nc(N[C@@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | HSA | 1 |
82,418,276 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1C(F)(F)F | Cl.NCC12CC3CC(CC(C3)C1)C2 | N#Cc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC34CC5CC(CC(C5)C3)C4)n2)cc1C(F)(F)F | sEH | 1 |
100,739,436 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | Nc1cc(Cl)c(O)c(Cl)c1 | O=C(N[Dy])[C@H](Cc1ccc(I)cc1)Nc1nc(NCc2cnsc2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1 | BRD4 | 1 |
82,301,120 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCF | Nc1ccc2nccnc2c1Br | O=C(N[Dy])C1CCC(CNc2nc(NCCCCF)nc(Nc3ccc4nccnc4c3Br)n2)CC1 | sEH | 1 |
113,320,698 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | COc1ncccc1N | COc1ncccc1Nc1nc(NCCSC(C)=O)nc(N[C@H](C(=O)N[Dy])C2CCCCC2)n1 | BRD4 | 1 |
284,816,261 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(c2ccncc2)CC1 | Cl.Cl.Cn1cncc1CN | Cn1cncc1CNc1nc(NCC2(c3ccncc3)CC2)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | sEH | 1 |
71,979,672 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | NCc1cnc(N2CCOCC2)c(F)c1 | CC1(C)OB(c2ccc(Nc3nc(NCc4cnc(N5CCOCC5)c(F)c4)nc(NC(CC4CCCCC4)C(=O)N[Dy])n3)cc2)OC1(C)C | BRD4 | 1 |
59,597,981 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCCC2CSC2)nc(NC[C@@H]2C[C@@H]3C=C[C@H]2C3)n1 | sEH | 1 |
82,307,294 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCNC(=O)c1ccc(F)cc1 | Nc1ccncc1[N+](=O)[O-] | O=C(NCCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccncc2[N+](=O)[O-])n1)c1ccc(F)cc1 | sEH | 1 |
294,691,197 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1cc(N)ccc1=O | N#Cc1ccc2nc(N)sc2c1 | Cn1cc(Nc2nc(Nc3nc4ccc(C#N)cc4s3)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
82,879,826 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1CCCC(CN)O1 | N#Cc1cccnc1N | CC1CCCC(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ncccc3C#N)n2)O1 | sEH | 1 |
165,164,611 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1ccc2c(c1)CNCC2 | O=C(N[Dy])c1ccc(C(=O)O)c(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3ccc4c(c3)CNCC4)n2)c1 | HSA | 1 |
18,026,634 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCCN1C(=O)CCC1=O | COc1ccc(N)cc1OC | COc1ccc(Nc2nc(NCCCN3C(=O)CCC3=O)nc(NC(CC(C)C)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
221,233,853 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CCN)C(=O)N1.Cl | N#Cc1nc[nH]c1N | CC1(C)CC(CCNc2nc(Nc3cnccc3C(=O)N[Dy])nc(Nc3[nH]cnc3C#N)n2)C(=O)N1 | sEH | 1 |
157,965,872 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2nncs2)nc(Nc2cc(Br)c(Cl)cc2C(=O)N[Dy])n1 | sEH | 1 |
290,620,818 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | O=C(N[Dy])[C@H]1CCN1c1nc(NCc2ccccc2CS(=O)(=O)N2CCOCC2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
13,590,894 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1ncc[nH]1 | Nc1ccc2c(c1)CNC2=O | CC(C)(C)OC(=O)CCC(Nc1nc(NCc2ncc[nH]2)nc(Nc2ccc3c(c2)CNC3=O)n1)C(=O)N[Dy] | BRD4 | 1 |
260,245,488 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Nc1ccc2c(c1)CCC2=O | CC(C)(C)c1ocnc1CN.Cl | CC(C)(C)c1ocnc1CNc1nc(Nc2ccc3c(c2)CCC3=O)nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1 | BRD4 | 1 |
82,161,815 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(N)c(C#N)c1C | Cc1nnc(N)s1 | Cc1nnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3sc(C)c(C)c3C#N)n2)s1 | sEH | 1 |
81,993,266 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | Cl.NCCC1CC1 | COc1ccccc1OCCCCNc1nc(NCCC2CC2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,730,426 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | NCCOc1cccnc1 | O=C(N[Dy])C1CCC(CNc2nc(NCCOc3cccnc3)nc(Nc3cncc(Cl)n3)n2)CC1 | sEH | 1 |
249,273,726 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | O=C(C[C@@H](Cc1ccc(F)cc1)Nc1nc(NCc2nnc(C3CCOC3)[nH]2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
284,641,866 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(CN)cn1.Cl.Cl | Nc1ccc2c(c1)CNC2=O | COc1cnc(CNc2nc(Nc3ccc4c(c3)CNC4=O)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)cn1 | BRD4 | 1 |
66,140,594 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCCC1SCCS1 | Nc1cc(-c2cccc(Br)c2)no1 | N#Cc1ccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCCC3SCCS3)nc(Nc3cc(-c4cccc(Br)c4)no3)n2)cc1 | sEH | 1 |
15,615,432 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Cc1cc(N)ccc1F | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | Cc1cc(Nc2nc(NCC3(c4ccc5c(c4)OCO5)CCCCC3)nc(N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C(=O)N[Dy])n2)ccc1F | BRD4 | 1 |
116,449,834 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | Cl.NCCNC(=O)c1ccno1 | O=C(NCCNc1nc(Nc2ccc3ncoc3c2)nc(N[C@H](CC2CCCC2)C(=O)N[Dy])n1)c1ccno1 | HSA | 1 |
48,839,359 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ccc(Cn2ccnc2)cc1 | Cl.NCc1cc(=O)[nH]c2ccccc12 | Cc1cc(Br)c(Nc2nc(NCc3cc(=O)[nH]c4ccccc34)nc(Nc3ccc(Cn4ccnc4)cc3)n2)c(C(=O)N[Dy])c1 | HSA | 1 |
175,381,345 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc(-c2cccnc2)n1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3nccc(-c4cccnc4)n3)nc(Nc3cc(F)cc(F)c3C(=O)N[Dy])n2)sc1Br | HSA | 1 |
75,039,882 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | CNC(=O)c1ccc(N)cc1F | CNC(=O)c1ccc(Nc2nc(Nc3ccc4c(c3)CCC4=O)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)cc1F | BRD4 | 1 |
82,962,395 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | Cc1cc(O)ccc1N | CNC(=O)c1cc(Oc2ccc(Nc3nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)nc(Nc4ccc(O)cc4C)n3)cc2)ccn1 | sEH | 1 |
74,900,739 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc2c1OCO2 | Cc1ccsc1CN | Cc1ccsc1CNc1nc(NCc2cccc3c2OCO3)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
57,418,423 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCCC1CSC1 | N#Cc1c[nH]nc1N | Cc1ccc(C[C@H](Nc2nc(NCCC3CSC3)nc(Nc3n[nH]cc3C#N)n2)C(=O)N[Dy])cc1 | HSA | 1 |
188,227,896 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | NCc1cnn(Cc2ccccc2)c1 | CCS(=O)CCN.Cl | CCS(=O)CCNc1nc(NCc2cnn(Cc3ccccc3)c2)nc(Nc2ccc(C(=O)N[Dy])cc2)n1 | BRD4 | 1 |
209,049,570 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Nc1cc(C2CC2)[nH]n1 | O=C1NCc2cc(Nc3nc(Nc4cc(C5CC5)[nH]n4)nc(Nc4cccc(Br)c4C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
118,531,011 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CN(Cc1ccco1)Cc1ccccc1CN | CN(Cc1ccco1)Cc1ccccc1CNc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(N[C@H](Cc2cc(F)cc(F)c2)C(=O)N[Dy])n1 | BRD4 | 1 |
214,564,762 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(Nc3cncc(F)c3)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)c1C | HSA | 1 |
83,241,533 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | Cl.Cl.NCCc1nc2c(s1)COCC2 | Cc1nnc(CCCNc2nc(NCCc3nc4c(s3)COCC4)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)s1 | sEH | 1 |
139,744,289 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | NCc1ccc(Oc2cccnc2)c(F)c1 | COc1cncc(Nc2nc(NCc3ccc(Oc4cccnc4)c(F)c3)nc(Nc3c(C(=O)O)cccc3C(=O)N[Dy])n2)n1 | sEH | 1 |
262,976,681 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | Nc1cn[nH]c1 | Cc1ccncc1Nc1nc(Nc2cn[nH]c2)nc(N[C@@H](C/C=C/c2ccccc2)CC(=O)N[Dy])n1 | sEH | 1 |
184,947,276 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCc3cccnc3)nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)n2)ccc1=O | BRD4 | 1 |
30,318,106 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCc2ccccc2CS(=O)(=O)N2CCOCC2)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | HSA | 1 |
276,143,647 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1cc(Br)cn2ccnc12 | O=C(C[C@H]1CCCN1c1nc(NCc2cncc(F)c2)nc(Nc2cc(Br)cn3ccnc23)n1)N[Dy] | HSA | 1 |
83,126,042 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | Nc1cc(-c2cccc(Br)c2)no1 | Cc1c(Br)cncc1CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cc(-c3cccc(Br)c3)no2)n1 | sEH | 1 |
16,780,947 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ncccc1N | Cc1cc(N)n[nH]1 | Cc1cc(Nc2nc(Nc3cccnc3C)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)n[nH]1 | BRD4 | 1 |
139,260,989 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2c(C(=O)N[Dy])ccc3ccccc23)n1 | sEH | 1 |
277,685,610 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)COC2=O | Cc1cccc(CCCN)n1 | Cc1cccc(CCCNc2nc(Nc3ccc4c(c3)COC4=O)nc(N3Cc4ccccc4C[C@@H]3CC(=O)N[Dy])n2)n1 | BRD4 | 1 |
243,570,986 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | NCC1CC2(CC2)CO1 | O=C(C[C@@H](Cc1ccc(Br)cc1)Nc1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(NCC2CC3(CC3)CO2)n1)N[Dy] | sEH | 1 |
82,294,562 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC2(CCC2)CO1 | Cl.Nc1cc(O)ccn1 | O=C(N[Dy])C1CCC(CNc2nc(NCCC3CC4(CCC4)CO3)nc(Nc3cc(O)ccn3)n2)CC1 | sEH | 1 |
44,642,947 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nccc(-c2cccnc2)n1 | Cl.Cl.Cn1cncc1CN | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCc2cncn2C)nc(Nc2nccc(-c3cccnc3)n2)n1)C(=O)N[Dy] | HSA | 1 |
81,090,646 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Cl.Cl.NCC=Cc1cccnc1 | O=C(N[Dy])C1(Nc2nc(NCC=Cc3cccnc3)nc(NCC=Cc3cccnc3)n2)CCc2ccccc21 | HSA | 1 |
194,522,604 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | CCn1nccc1CN | CCn1nccc1CNc1nc(NCCCCN2C(=O)c3ccccc3C2=O)nc(Nc2ccc(C(=O)N[Dy])cn2)n1 | BRD4 | 1 |
44,096,083 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1nccc2[nH]ccc12 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3nccc4[nH]ccc34)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc3ccccc3)n2)n1 | HSA | 1 |
226,770,387 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | CN1CCN(c2ccc(N)cc2F)CC1 | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | CN1CCN(c2ccc(Nc3nc(Nc4nc5c(s4)CN(C(=O)OCc4ccccc4)CC5)nc(Nc4nc5ccc(C(=O)N[Dy])cc5s4)n3)cc2F)CC1 | BRD4 | 1 |
89,800,603 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | COC(=O)c1cscc1N.Cl | COC(=O)c1cscc1Nc1nc(NCC=Cc2cccnc2)nc(N[C@@H](CCC2CCCCC2)C(=O)N[Dy])n1 | HSA | 1 |
134,089,183 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC#CCN | Cc1sc(CN)nc1C(C)C | CCC#CCNc1nc(NCc2nc(C(C)C)c(C)s2)nc(Nc2c(Br)cc(F)cc2C(=O)N[Dy])n1 | HSA | 1 |
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