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 |
|---|---|---|---|---|---|---|
219,348,289 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | Cc1cc(Nc2nc(NCC3CCN(c4ccc(Br)cc4)C3)nc(Nc3cnc(Cl)cc3C(=O)N[Dy])n2)ccc1Cl | HSA | 0 |
185,794,566 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(NCC=C(Cl)Cl)nc(Nc2ccc(C(=O)N[Dy])c(F)c2)n1 | BRD4 | 0 |
189,914,865 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | Nc1ccsc1.O=C(O)C(=O)O | Cc1cc(C)c(CNc2nc(Nc3ccsc3)nc(Nc3ccc(C(=O)N[Dy])cc3Cl)n2)c(=O)[nH]1 | BRD4 | 0 |
277,462,132 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(N2CCOCC2)CC1 | CC1=CCN(CCN)CC1.Cl.Cl | CC1=CCN(CCNc2nc(NCC3(N4CCOCC4)CC3)nc(N3Cc4ccccc4C[C@@H]3CC(=O)N[Dy])n2)CC1 | HSA | 0 |
61,958,790 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]c(=O)[nH]c2c1 | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | Cc1ccccc1[C@@H](CC(=O)N[Dy])Nc1nc(Nc2ccc3[nH]c(=O)[nH]c3c2)nc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)n1 | BRD4 | 0 |
136,582,100 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cc1ccc2cccc(N)c2n1 | NCCN1CC[C@@H](O)C1 | Cc1ccc2cccc(Nc3nc(NCCN4CC[C@@H](O)C4)nc(Nc4c(C(=O)N[Dy])cc(Cl)c(Br)c4F)n3)c2n1 | sEH | 0 |
235,618,790 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)nc1 | CN1CCN(Cc2ccccc2N)CC1 | COc1cnc(Nc2nc(Nc3ccccc3CN3CCN(C)CC3)nc(N3Cc4ccccc4C3C(=O)N[Dy])n2)nc1 | sEH | 0 |
157,424,928 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NC1CCC1 | Nc1nc2nc[nH]c2c(=O)[nH]1 | O=C(CNc1nc(Nc2nc3nc[nH]c3c(=O)[nH]2)nc(Nc2cc(Br)c(Cl)cc2C(=O)N[Dy])n1)NC1CCC1 | BRD4 | 0 |
289,054,649 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)cnc1N | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | Cc1cc(C#N)cnc1Nc1nc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)nc(N2CCCC[C@@H]2C(=O)N[Dy])n1 | sEH | 0 |
73,829,246 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccncn1 | N#Cc1ccc(N)cc1C(F)(F)F | N#Cc1ccc(Nc2nc(NCc3ccncn3)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)cc1C(F)(F)F | sEH | 0 |
203,758,072 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1cccc(N)c1 | COc1ccnc(N)c1 | COc1ccnc(Nc2nc(Nc3cccc(C(C)=O)c3)nc(Nc3ccc([N+](=O)[O-])c(C(=O)N[Dy])c3)n2)c1 | HSA | 0 |
199,096,338 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)c1 | Cc1cc(CN)c(C)[nH]1 | Cc1cc(CNc2nc(NCc3cccc(C(F)(F)F)c3)nc(Nc3ccc(Cl)cc3C(=O)N[Dy])n2)c(C)[nH]1 | BRD4 | 0 |
6,478,550 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(-c2ccc(F)cc2)cs1 | Nc1c(F)cccc1F | C=CCC(CC=C)(Nc1nc(Nc2nc(-c3ccc(F)cc3)cs2)nc(Nc2c(F)cccc2F)n1)C(=O)N[Dy] | sEH | 0 |
163,463,130 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | Nc1nc2c(s1)COCC2 | CC(C)CC(C)(CNc1nc(Nc2nc3c(s2)COCC3)nc(Nc2cc(C(=O)N[Dy])ccc2Br)n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | BRD4 | 0 |
258,377,182 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | COC(=O)c1cc(N)cc(O)c1 | CN(Cc1ccco1)Cc1ccccc1CN | COC(=O)c1cc(O)cc(Nc2nc(NCc3ccccc3CN(C)Cc3ccco3)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)c1 | HSA | 0 |
203,287,697 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | CC(CN)Oc1ccc(Cl)cc1 | CC(CNc1nc(NCc2ccc(-c3c[nH]c(=O)[nH]c3=O)cc2)nc(Nc2ccc(I)cc2C(=O)N[Dy])n1)Oc1ccc(Cl)cc1 | sEH | 0 |
28,696,223 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(C(C)C)n1 | Cl.NCCCNC(=O)C1CCC1 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NCCCNC(=O)C2CCC2)nc(Nc2cc(C)nn2C(C)C)n1 | sEH | 0 |
253,455,643 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)cccc1F | Cl.NCC(F)(F)C(N)=O | N#Cc1c(F)cccc1Nc1nc(NCC(F)(F)C(N)=O)nc(N[C@@H](CC(=O)N[Dy])Cc2ccccc2Cl)n1 | HSA | 0 |
257,808,833 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Cn1nccc1CN | Cl.NCCOc1ccc(F)c(F)c1 | Cn1nccc1CNc1nc(NCCOc2ccc(F)c(F)c2)nc(N[C@H](CC(=O)N[Dy])c2ccc(Cl)cc2)n1 | sEH | 0 |
191,396,437 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CCOC1 | Nc1ccc([N+](=O)[O-])c(Br)c1 | O=C(N[Dy])c1ccc(Nc2nc(NCC3(CO)CCOC3)nc(Nc3ccc([N+](=O)[O-])c(Br)c3)n2)c(F)c1 | HSA | 0 |
50,417,167 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ncc(N)cn1 | Nc1ccc(F)cc1F | COc1ncc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3C)nc(Nc3ccc(F)cc3F)n2)cn1 | HSA | 0 |
281,304,127 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | Cc1nn(C)c2ncc(CN)cc12.Cl | COCC1(CNc2nc(NCc3cnc4c(c3)c(C)nn4C)nc(N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[Dy])n2)CCCCC1 | HSA | 0 |
27,267,926 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | COc1ccc2nnc(CN)n2n1 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCc3nnc4ccc(OC)nn34)nc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)n2)c1 | sEH | 0 |
127,633,663 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(Cl)ccc1N | COC1CCC(CCN)CC1 | COC(=O)c1cc(Cl)ccc1Nc1nc(NCCC2CCC(OC)CC2)nc(N[C@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | HSA | 0 |
152,956,409 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Cc1nc(Cl)ccc1N | NC[C@@H]1CCC(=O)N1 | Cc1nc(Cl)ccc1Nc1nc(NC[C@@H]2CCC(=O)N2)nc(Nc2c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c2I)n1 | sEH | 0 |
172,814,002 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cc(O)ccn1 | Cc1nn(C)c2ncc(CN)cc12.Cl | Cc1nn(C)c2ncc(CNc3nc(Nc4cc(O)ccn4)nc(Nc4cc(F)c(Br)cc4C(=O)N[Dy])n3)cc12 | HSA | 0 |
253,981,008 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCn1cc2cc(N)ccc2n1 | N#Cc1cccc(N)n1 | CCn1cc2cc(Nc3nc(Nc4cccc(C#N)n4)nc(N[C@@H](CC(=O)N[Dy])Cc4cccs4)n3)ccc2n1 | BRD4 | 0 |
43,741,973 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CNC(=O)COCCN.Cl | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | CNC(=O)COCCNc1nc(NCCc2nnc3c(=O)[nH]ccn23)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc2ccccc2)n1 | sEH | 0 |
291,058,664 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | NCc1nc(-c2ccsc2)no1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(NCc4nc(-c5ccsc5)no4)nc(N4CCOC[C@@H]4C(=O)N[Dy])n3)cc2)ccn1 | sEH | 0 |
245,545,553 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(Nc3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)o1 | sEH | 0 |
100,090,041 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(O)CCC2 | Cc1nnc(N)s1 | Cc1nnc(Nc2nc(Nc3ccc4c(c3)C(O)CCC4)nc(N[C@@H](Cc3ccc(F)cc3F)C(=O)N[Dy])n2)s1 | BRD4 | 0 |
121,962,868 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(C2CC2)cs1 | COC1(OC)CC(CN)C1 | COC1(OC)CC(CNc2nc(Nc3nc(C4CC4)cs3)nc(N[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)C1 | HSA | 0 |
184,210,662 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | CCC#CCN | Cc1ncccc1N | CCC#CCNc1nc(Nc2ccc(C(=O)N[Dy])c(Cl)c2)nc(Nc2cccnc2C)n1 | BRD4 | 0 |
9,695,485 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc(CN2CCCCC2)c1 | Nc1cnc(Cl)c(Cl)c1 | C=CC[C@@H](Nc1nc(Nc2cccc(CN3CCCCC3)c2)nc(Nc2cnc(Cl)c(Cl)c2)n1)C(=O)N[Dy] | HSA | 0 |
170,373,156 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | COC(C)(CCN)OC | COC(C)(CCNc1nc(Nc2cnccc2C)nc(Nc2cc(Cl)nc(C(=O)N[Dy])c2Cl)n1)OC | BRD4 | 0 |
128,395,892 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(O)cc1C(F)(F)F | Nc1c(F)cccc1F | O=C(N[Dy])[C@@H](Cc1csc2ccccc12)Nc1nc(Nc2ccc(O)cc2C(F)(F)F)nc(Nc2c(F)cccc2F)n1 | sEH | 0 |
171,767,541 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | Nc1cccc2ncccc12 | N#Cc1ncc(Nc2nc(Nc3cc(Cl)ncc3C(=O)N[Dy])nc(Nc3cccc4ncccc34)n2)cc1C(F)(F)F | BRD4 | 0 |
55,112,115 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | Cl.NCc1noc2ccc(F)cc12 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCc2noc3ccc(F)cc23)nc(NC[C@H]2CC[C@H](C(N)=O)CC2)n1 | BRD4 | 0 |
1,547,771 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.Cn1cncc1CN | Cn1ccc(N)n1 | C#CC[C@@H](Nc1nc(NCc2cncn2C)nc(Nc2ccn(C)n2)n1)C(=O)N[Dy] | sEH | 0 |
201,728,726 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cc(O)c1 | CCSC1CCC1(O)CN | CCSC1CCC1(O)CNc1nc(Nc2cc(O)cc(C(=O)OC)c2)nc(Nc2ccc(F)cc2C(=O)N[Dy])n1 | sEH | 0 |
9,218,253 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | Nc1cnc(Cl)c(Cl)c1 | C=CC[C@@H](Nc1nc(NCc2cccc(-n3ccnn3)c2)nc(Nc2cnc(Cl)c(Cl)c2)n1)C(=O)N[Dy] | BRD4 | 0 |
233,678,738 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cl.Cn1nnc(CN)c1C(F)F | C=CCSCCN | C=CCSCCNc1nc(NCc2nnn(C)c2C(F)F)nc(N2CCC(C(=O)N[Dy])C2)n1 | sEH | 0 |
237,282,467 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1cc(F)c(F)cc1Br | Cc1ccc(CN)c(OC2CCOC2)c1 | Cc1ccc(CNc2nc(Nc3cc(F)c(F)cc3Br)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)c(OC2CCOC2)c1 | sEH | 0 |
267,152,792 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1c(N)cccc1F | Br.Br.NCC1CCCN1c1cccnn1 | COc1c(F)cccc1Nc1nc(NCC2CCCN2c2cccnn2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | sEH | 0 |
20,581,544 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2nccnc2c1Br | Cc1cccc(CCCN)n1 | CCC(C)C(Nc1nc(NCCCc2cccc(C)n2)nc(Nc2ccc3nccnc3c2Br)n1)C(=O)N[Dy] | sEH | 0 |
162,707,661 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | CCOC(=O)c1cncnc1N | CCOC(=O)c1cncnc1Nc1nc(Nc2cc(C(=O)O)cc(C(=O)N[Dy])c2)nc(Nc2cc(C)no2)n1 | BRD4 | 0 |
122,314,040 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | Nc1ccc2[nH]c(=O)[nH]c2c1 | COc1nc(Cl)ncc1Nc1nc(Nc2ccc3[nH]c(=O)[nH]c3c2)nc(N[C@H](Cc2ccc(Cl)cc2)C(=O)N[Dy])n1 | sEH | 0 |
19,889,342 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cccc(F)c1CN | Nc1nccc(-c2cccnc2)n1 | CCC(C)C(Nc1nc(NCc2c(F)cccc2OC)nc(Nc2nccc(-c3cccnc3)n2)n1)C(=O)N[Dy] | sEH | 0 |
190,273,350 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1Cl | CC(C)(C)c1cc(N)n[nH]1 | CC(C)(C)c1cc(Nc2nc(Nc3ccc(Cl)c(C#N)c3)nc(Nc3ccc(C(=O)N[Dy])cc3Cl)n2)n[nH]1 | BRD4 | 0 |
122,585,871 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCOC1 | Cn1cc(-c2ccccc2CN)cn1 | Cn1cc(-c2ccccc2CNc2nc(NCC3CCCOC3)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
96,902,512 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | Nc1nnc(S)s1 | O=C(N[Dy])[C@H](Cc1ccc(Cl)cc1Cl)Nc1nc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)nc(Nc2nnc(S)s2)n1 | HSA | 0 |
227,355,620 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | NCC1(OCCO)CCC1 | NC1COC1 | O=C(N[Dy])c1ccc2nc(Nc3nc(NCC4(OCCO)CCC4)nc(NC4COC4)n3)sc2c1 | sEH | 0 |
14,949,021 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | NCCc1coc2ccccc12 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCCc3coc4ccccc34)nc(N3CCN(C(=O)OC(C)(C)C)C3C(=O)N[Dy])n2)ccc1=O | BRD4 | 0 |
161,736,412 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cl.NCc1noc2ccc(F)cc12 | O=C(N[Dy])c1ncc(Br)cc1Nc1nc(NCc2noc3ccc(F)cc23)nc(NCc2ccc(O)c3ncccc23)n1 | HSA | 0 |
73,232,003 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1c(N)cccc1F | N#Cc1ccc2nc(N)sc2c1 | COc1c(F)cccc1Nc1nc(Nc2nc3ccc(C#N)cc3s2)nc(NC(CCc2ccccc2)C(=O)N[Dy])n1 | sEH | 0 |
257,189,842 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | CC1(CN)CCC2(CC1)OCCO2 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | CC1(CNc2nc(NC[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)CCC2(CC1)OCCO2 | HSA | 0 |
279,831,239 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | CCON(C)C(=O)CN.Cl | CCON(C)C(=O)CNc1nc(Nc2ccc(N3CCOCC3)cc2)nc(N2CCCC[C@H]2C(=O)N[Dy])n1 | sEH | 0 |
229,802,526 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | CC1CC(CN)C(C)O1 | CC1CC(CNc2nc(Nc3cn[nH]c3)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)C(C)O1 | BRD4 | 0 |
132,524,346 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(F)ccc1N | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | N#Cc1cc(F)ccc1Nc1nc(Nc2nc3cc([N+](=O)[O-])ccc3[nH]2)nc(N[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | BRD4 | 0 |
58,976,490 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CN(CCN)C1CCOCC1 | Nc1nc2ccc(Cl)cc2s1 | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCCN(C)C2CCOCC2)nc(Nc2nc3ccc(Cl)cc3s2)n1 | BRD4 | 0 |
38,608,074 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCNC(=O)c1cnccn1 | Cc1sc(CN)nc1C(C)C | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCCNC(=O)c2cnccn2)nc(NCc2nc(C(C)C)c(C)s2)n1 | BRD4 | 0 |
188,401,443 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1Cl | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | O=C(N[Dy])c1ccc(Nc2nc(NCC3(N4CCOCC4)CCOCC3)nc(Nc3ccncc3Cl)n2)cc1 | BRD4 | 0 |
209,115,553 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | O=C(N[Dy])c1c(Br)cccc1Nc1nc(Nc2ccc(N3CCC(N4CCOCC4)CC3)cc2)nc(Nc2cncc(Cl)n2)n1 | HSA | 0 |
120,387,024 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCOC1 | CC(C)NC(=O)NCCN.Cl.Cl | CC(C)NC(=O)NCCNc1nc(NCC2(F)CCOC2)nc(N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
71,945,482 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ocnc1CN.Cl | Nc1cccc(F)n1 | CC(C)(C)c1ocnc1CNc1nc(Nc2cccc(F)n2)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | HSA | 0 |
265,072,638 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1Br | Cn1cc(-c2ccccc2CN)cn1 | Cc1c(Br)cccc1Nc1nc(NCc2ccccc2-c2cnn(C)c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | BRD4 | 0 |
115,275,754 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cncn2)cc1 | Nc1nc(Cl)cc(Cl)n1 | O=C(N[Dy])[C@@H](Nc1nc(Nc2ccc(-n3cncn3)cc2)nc(Nc2nc(Cl)cc(Cl)n2)n1)c1ccsc1 | HSA | 0 |
181,955,267 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | C=CCNC(=O)CN.Cl | COc1ccc(N)nc1 | C=CCNC(=O)CNc1nc(Nc2ccc(C(=O)N[Dy])c(C(=O)O)c2)nc(Nc2ccc(OC)cn2)n1 | sEH | 0 |
226,784,582 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cc(O)c1 | COc1nc(C)ccc1CN | COC(=O)c1cc(O)cc(Nc2nc(NCc3ccc(C)nc3OC)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)c1 | sEH | 0 |
11,525,184 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCCn1cnnn1 | Cc1ccc(C)c(CN)n1 | CC(=O)c1ccc(C[C@H](Nc2nc(NCCn3cnnn3)nc(NCc3nc(C)ccc3C)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
133,780,176 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1 | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(Nc2cc(F)cc(F)c2)nc(Nc2c(Br)cc(C(=O)N[Dy])cc2Br)n1 | BRD4 | 0 |
94,113,309 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)nc1N | N#Cc1ccsc1N | Cc1cnc(Cl)nc1Nc1nc(Nc2sccc2C#N)nc(N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
244,110,064 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | CC1(C)OB(c2ccc(Nc3nc(NC[C@@H]4C[C@@H]5O[C@H]4[C@H]4C[C@H]45)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(C(F)(F)F)cc4)n3)cc2)OC1(C)C | HSA | 0 |
120,657,806 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccn1 | Cl.NCc1cnoc1C1CC1 | O=C(N[Dy])[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCc2ccccn2)nc(NCc2cnoc2C2CC2)n1 | sEH | 0 |
281,461,585 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)nnc1Cl | Nc1cc2cccnc2c2ncccc12 | Cc1cc(Nc2nc(Nc3cc4cccnc4c4ncccc34)nc(N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[Dy])n2)nnc1Cl | HSA | 0 |
30,704,161 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | COC(=O)c1occc1N | NCCc1ccncc1F | COC(=O)c1occc1Nc1nc(NCCc2ccncc2F)nc(Nc2cnc(OC)cc2C(=O)N[Dy])n1 | HSA | 0 |
275,800,565 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)nc(N3CCC[C@@H]3CC(=O)N[Dy])n2)nc1C | sEH | 0 |
180,832,936 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1C=O | NCc1nc(-c2ccsc2)no1 | O=Cc1cccnc1Nc1nc(NCc2nc(-c3ccsc3)no2)nc(Nc2ccc(Br)c(C(=O)N[Dy])c2)n1 | HSA | 0 |
229,876,256 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#CCOc1ccc(CN)cc1.Cl | Cl.NCc1cc(Br)no1 | C#CCOc1ccc(CNc2nc(NCc3cc(Br)no3)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)cc1 | sEH | 0 |
34,455,297 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Nc1ncns1 | NCC1CCCn2ccnc21 | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCC3CCCn4ccnc43)nc(Nc3ncns3)n2)c1 | BRD4 | 0 |
51,283,621 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CC1(F)CCN(CCN)C1.Cl.Cl | Nc1cc(F)c(F)c(F)c1 | Cc1cc(C)c(Nc2nc(NCCN3CCC(C)(F)C3)nc(Nc3cc(F)c(F)c(F)c3)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
279,254,643 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | Cc1cc(CNc2nc(Nc3nc(-c4ccc(NS(C)(=O)=O)cc4)cs3)nc(N3CCCC[C@H]3C(=O)N[Dy])n2)ccc1Oc1ccc(Cl)cc1Cl | BRD4 | 0 |
31,685,193 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | CCC(CC)(CN)OC | Cl.NCc1nc2ccccc2c(=O)[nH]1 | CCC(CC)(CNc1nc(NCc2nc3ccccc3c(=O)[nH]2)nc(Nc2cc(OC)cc(OC)c2C(=O)N[Dy])n1)OC | BRD4 | 0 |
117,890,563 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1c(N)cccc1F | Cl.NCC1OCCc2ccsc21 | COc1c(F)cccc1Nc1nc(NCC2OCCc3ccsc32)nc(N[C@H](Cc2cc(F)cc(F)c2)C(=O)N[Dy])n1 | HSA | 0 |
27,951,533 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | N#Cc1ccnc(N)c1 | Cc1nc(CN)ccc1C(C)O.Cl.Cl | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCc3ccc(C(C)O)c(C)n3)nc(Nc3cc(C#N)ccn3)n2)c1 | sEH | 0 |
218,855,352 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | CC(C)(C)OC(=O)n1ncc2cc(Nc3nc(Nc4ccnc(C(=O)N[Dy])c4)nc(Nc4ccc5c(c4)CNCC5)n3)ccc21 | BRD4 | 0 |
44,832,835 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)COCCN.Cl | Nc1n[nH]c2c(F)c(F)ccc12 | CNC(=O)COCCNc1nc(Nc2n[nH]c3c(F)c(F)ccc23)nc(N2CCC[C@@]2(C)C(=O)N[Dy])n1 | HSA | 0 |
31,664,281 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | CC1(C)CCOC1CCN | Nc1ccc([N+](=O)[O-])c(Br)c1 | COc1cc(Nc2nc(NCCC3OCCC3(C)C)nc(Nc3ccc([N+](=O)[O-])c(Br)c3)n2)c(C(=O)N[Dy])c(OC)c1 | HSA | 0 |
140,984,792 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | NCC1CCCCC(F)(F)C1 | Cc1nnc(CCCNc2nc(NCC3CCCCC(F)(F)C3)nc(Nc3c(C(=O)N[Dy])cnn3-c3ccc(F)cc3)n2)s1 | sEH | 0 |
214,163,865 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | Nc1cc(Br)ccc1CO | O=C(N[Dy])c1c(I)cccc1Nc1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(Nc2cc(Br)ccc2CO)n1 | BRD4 | 0 |
275,153,007 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Cl.NCCN1CCCS1(=O)=O | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(NCCN3CCCS3(=O)=O)nc(N[C@@H](CC(=O)N[Dy])c3cccc(Cl)c3Cl)n2)n[nH]1 | BRD4 | 0 |
137,498,727 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(NCc2cn([C@@H]3COC[C@H]3OC)nn2)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2F)n1 | BRD4 | 0 |
32,985,095 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | COc1ncccc1N | COC1(CN)CCC1 | COc1cc(Nc2nc(NCC3(OC)CCC3)nc(Nc3cccnc3OC)n2)c(C(=O)N[Dy])cc1OC | sEH | 0 |
283,729,695 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Cl.NCC1CCCOC1 | O=C(N[Dy])[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1nc(NCC2CCN(CC(F)F)CC2)nc(NCC2CCCOC2)n1 | BRD4 | 0 |
133,854,252 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(F)c1 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | O=C(N[Dy])c1cc(Br)c(Nc2nc(Nc3ccc([N+](=O)[O-])c(F)c3)nc(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)n2)c(Br)c1 | BRD4 | 0 |
238,833,645 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | COc1cc(CN)c(Br)cn1 | CN1CCN(c2ccc(N)cc2F)CC1 | COc1cc(CNc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc(NC3(CC(=O)N[Dy])CCCCC3)n2)c(Br)cn1 | BRD4 | 0 |
50,427,527 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1ccc(N)cc1F | COC(=O)c1sccc1N | COC(=O)c1sccc1Nc1nc(Nc2ccc(S(C)(=O)=O)c(F)c2)nc(Nc2ccc(C(=O)N[Dy])cc2C)n1 | sEH | 0 |
264,108,153 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(NCC(=O)NCCN3CCOCC3)nc(N[C@H](CC(=O)N[Dy])Cc3c(F)c(F)c(F)c(F)c3F)n2)s1 | BRD4 | 0 |
199,826,947 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | CC1Cc2cc(CN)ccc2O1 | Cc1sc(CCNc2nc(NCc3ccc4c(c3)CC(C)O4)nc(Nc3ccc(Cl)nc3C(=O)N[Dy])n2)nc1-c1ccccc1 | HSA | 0 |
179,326,218 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | NC(=O)c1cc(CNc2nc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)nc(Nc3cc4ccccc4cc3C(=O)N[Dy])n2)ccn1 | BRD4 | 0 |
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