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 |
|---|---|---|---|---|---|---|
247,424,901 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOCCCN | COc1cc2nc(Cl)nc(N)c2cc1OC | CCOCCCNc1nc(Nc2nc(Cl)nc3cc(OC)c(OC)cc23)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2Cl)n1 | BRD4 | 0 |
125,393,083 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(SC)nc1N | NCc1cnc(N2CCOCC2)c(F)c1 | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCc2cnc(N3CCOCC3)c(F)c2)nc(N[C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1 | HSA | 0 |
11,593,470 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | N#Cc1c(N)cccc1F | NCc1ccsc1 | CC(=O)c1ccc(C[C@H](Nc2nc(NCc3ccsc3)nc(Nc3cccc(F)c3C#N)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
26,249,271 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOC(=O)c1ccc(O)c(N)c1 | NCC1(Cc2ccccc2)CC1 | CCOC(=O)c1ccc(O)c(Nc2nc(NCC3(Cc4ccccc4)CC3)nc(NC(CC(=O)OC)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
67,104,704 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | NCCNC(=O)c1cccnc1 | N#Cc1ccc(C[C@H](Nc2nc(NCCNC(=O)c3cccnc3)nc(NCc3ccc(-c4c[nH]c(=O)[nH]c4=O)cc3)n2)C(=O)N[Dy])cc1 | sEH | 0 |
219,752,696 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1cncc(F)c1 | O=C(N[Dy])c1cc(Cl)ncc1Nc1nc(NCCC2CSC2)nc(Nc2cncc(F)c2)n1 | sEH | 0 |
232,693,820 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | O=C(N[Dy])C1CCCN1c1nc(NC[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@H]23)nc(NCC2(c3ccc4c(c3)OCO4)CCCCC2)n1 | sEH | 0 |
153,777,366 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)COCCN.Cl | Cc1cc(N)cc(Cl)c1 | CNC(=O)COCCNc1nc(Nc2cc(C)cc(Cl)c2)nc(Nc2c(I)cccc2C(=O)N[Dy])n1 | BRD4 | 0 |
294,779,310 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCOCC(F)F | Nc1cc[nH]n1 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCCOCC(F)F)nc(Nc2cc[nH]n2)n1)C(=O)N[Dy] | BRD4 | 0 |
58,241,665 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCc1ccc[n+]([O-])c1 | COC(=O)c1cnc(N)cn1 | COC(=O)c1cnc(Nc2nc(NCc3ccc[n+]([O-])c3)nc(Nc3ccc(C)cc3C(=O)N[Dy])n2)cn1 | HSA | 0 |
167,535,107 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccn1 | Cl.NCc1cccc2cc[nH]c12 | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(NCc3cccc4cc[nH]c34)nc(Nc3cc(Br)ccn3)n2)c1 | sEH | 0 |
103,367,390 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | N#Cc1ccnc(N)c1 | N#Cc1ccnc(Nc2nc(Nc3ccc4c(c3)CNCC4)nc(N[C@@H](Cc3ccccc3F)C(=O)N[Dy])n2)c1 | sEH | 0 |
156,201,477 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Cl.NCC=C(Cl)Cl | Cc1ccccc1-n1nc(C)c(CNc2nc(NCC=C(Cl)Cl)nc(Nc3cc(-n4cccn4)ccc3C(=O)N[Dy])n2)c1C | BRD4 | 0 |
6,139,502 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cn1cncc1C(CN)N1CCCC1 | Cc1cc(CN)c(C)s1 | C=CCC(CC=C)(Nc1nc(NCc2cc(C)sc2C)nc(NCC(c2cncn2C)N2CCCC2)n1)C(=O)N[Dy] | sEH | 0 |
292,968,676 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | Nc1cncnc1 | O=C(N[Dy])[C@H]1C[C@H](O)CN1c1nc(Nc2cncnc2)nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1 | HSA | 0 |
240,655,265 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | NCc1cnn(Cc2ccccc2)c1 | O=C(CNc1nc(NCc2cnn(Cc3ccccc3)c2)nc(Nc2ccc3ncoc3c2)n1)N[Dy] | sEH | 0 |
117,282,923 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cncnc1N | CC(CN)S(C)=O | CC(CNc1nc(Nc2ncncc2C#N)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1)S(C)=O | sEH | 0 |
46,805,347 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | Cl.Cl.Cn1cncc1CN | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(NCc2cncn2C)nc(Nc2nc(NCc3ccc(F)cc3)ccc2[N+](=O)[O-])n1 | HSA | 0 |
178,272,980 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | Cn1cncc1C(CN)N1CCCC1 | Cn1cncc1C(CNc1nc(Nc2ccc3c(ccn3C)c2)nc(Nc2cc([N+](=O)[O-])ccc2C(=O)N[Dy])n1)N1CCCC1 | sEH | 0 |
3,009,497 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cccs1 | COC(=O)c1cc(Cl)ccc1N | C#CC[C@@](C)(Nc1nc(NCc2cccs2)nc(Nc2ccc(Cl)cc2C(=O)OC)n1)C(=O)N[Dy] | sEH | 0 |
53,798,584 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Cc1ccnc(Cl)c1N | Cl.NCC1CCCC2(CCC2)C1O | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCC3CCCC4(CCC4)C3O)nc(Nc3c(C)ccnc3Cl)n2)c1C | HSA | 0 |
195,979,415 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | COCC1(CN)CCCCC1 | COCC1(CNc2nc(Nc3ccc(C(=O)N[Dy])nc3)nc(Nc3ccc4c(c3)OCCCO4)n2)CCCCC1 | sEH | 0 |
31,197,990 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cn1ncc2cc(N)ccc21 | Nc1ccc2c(c1)CC(=O)N2 | COc1cc(C(=O)N[Dy])c(Nc2nc(Nc3ccc4c(c3)CC(=O)N4)nc(Nc3ccc4c(cnn4C)c3)n2)cn1 | BRD4 | 0 |
203,686,733 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | Cc1ccc(N)nn1 | Cc1ccc(Nc2nc(Nc3ccc(I)cc3C(=O)N[Dy])nc(Nc3nc(Cl)ccc3Cl)n2)nn1 | sEH | 0 |
77,767,278 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1cccnc1NC(=O)CCN.Cl.Cl | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | Cc1cccnc1NC(=O)CCNc1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(NC2(C(=O)N[Dy])CCCC2)n1 | BRD4 | 0 |
15,421,436 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | CNC(=O)c1ccc(N)cc1F | Nc1cncc(F)c1 | CNC(=O)c1ccc(Nc2nc(Nc3cncc(F)c3)nc(N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C(=O)N[Dy])n2)cc1F | sEH | 0 |
18,988,526 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCC1CCNC(=O)C1 | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(NCC3CCNC(=O)C3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)cc1C(F)(F)F | sEH | 0 |
291,302,357 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cccnc1NC(=O)CCN.Cl.Cl | COc1ccc([N+](=O)[O-])c(N)n1 | COc1ccc([N+](=O)[O-])c(Nc2nc(NCCC(=O)Nc3ncccc3C)nc(N3CCOC[C@@H]3C(=O)N[Dy])n2)n1 | sEH | 0 |
248,340,863 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | Nc1cccc(N2CCOCC2)c1 | O=C(C[C@@H](Cc1ccc(Cl)cc1Cl)Nc1nc(Nc2cccc(N3CCOCC3)c2)nc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)n1)N[Dy] | sEH | 0 |
150,116,167 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | COc1ccc(Cl)c(N)c1.Cl | COc1ccc(Cl)c(Nc2nc(Nc3cc(Cl)ncn3)nc(Nc3c(F)cc(C(=O)N[Dy])cc3F)n2)c1 | HSA | 0 |
83,947,334 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(O)(CN)CN1CCOCC1 | CCC#CCN | CCC#CCNc1nc(NCc2cccc(C(=O)N[Dy])c2)nc(NCC(C)(O)CN2CCOCC2)n1 | sEH | 0 |
126,462,395 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC#CCN | CS(=O)CC(O)CN.Cl | CCC#CCNc1nc(NCC(O)CS(C)=O)nc(N[C@H](Cc2ccccc2Cl)C(=O)N[Dy])n1 | sEH | 0 |
17,877,225 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1nnc(CCCN)s1.Cl | Cl.NCCOC1CCS(=O)(=O)C1 | Cc1nnc(CCCNc2nc(NCCOC3CCS(=O)(=O)C3)nc(NC(CC(C)C)C(=O)N[Dy])n2)s1 | BRD4 | 0 |
207,332,361 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | Nc1ccc2c(c1)CC(=O)N2 | Cc1c(Br)cncc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)nc(Nc2cccc(-c3cccc(C(=O)N[Dy])c3)c2O)n1 | BRD4 | 0 |
38,026,337 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cccc(OC(F)F)c1 | N#Cc1cnn(-c2ccccc2)c1N | COc1ccc([C@H](Nc2nc(Nc3cccc(OC(F)F)c3)nc(Nc3c(C#N)cnn3-c3ccccc3)n2)C(=O)N[Dy])cc1 | sEH | 0 |
129,962,586 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSC1(CN)CCOCC1.Cl | Nc1cccc(OC(F)F)c1 | CSC1(CNc2nc(Nc3cccc(OC(F)F)c3)nc(N[C@H]3CCC[C@@H]3C(=O)N[Dy])n2)CCOCC1 | BRD4 | 0 |
3,406,402 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN(C)C1(CN)CCSC1 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NC[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@H]23)nc(NCC2(N(C)C)CCSC2)n1 | HSA | 0 |
269,670,088 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | Cc1ccc(Cl)c(N)c1 | Cc1ccc(Cl)c(Nc2nc(NCC3CCN(c4ccc(Br)cc4)C3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)c1 | HSA | 0 |
134,378,880 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)nnc1Cl | Nc1nnn[nH]1 | Cc1cc(Nc2nc(Nc3nnn[nH]3)nc(Nc3c(Br)cc(F)cc3C(=O)N[Dy])n2)nnc1Cl | BRD4 | 0 |
136,105,173 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | Cc1nn(C)c2ncc(CN)cc12.Cl | Cc1nn(C)c2ncc(CNc3nc(Nc4cn[nH]c4)nc(Nc4c(Br)cccc4C(=O)N[Dy])n3)cc12 | BRD4 | 0 |
291,215,505 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | NCC1(CO)CC2C=CC1C2 | CSc1ccc(CNc2nc(NCC3(CO)CC4C=CC3C4)nc(N3CCOC[C@@H]3C(=O)N[Dy])n2)cc1C#N | BRD4 | 0 |
163,415,148 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1noc2ccc(F)cc12 | COc1cnc(CN)cn1.Cl.Cl | COc1cnc(CNc2nc(Nc3cc(C(=O)O)cc(C(=O)N[Dy])c3)nc(Nc3noc4ccc(F)cc34)n2)cn1 | BRD4 | 0 |
154,656,452 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | O=C(N[Dy])c1cccc(I)c1Nc1nc(Nc2nc(Cl)ccc2Cl)nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1 | sEH | 0 |
199,840,521 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(C(N)=O)C1 | Cc1ccsc1CN | Cc1ccsc1CNc1nc(NCC2CCN(C(N)=O)C2)nc(Nc2ccc(Cl)nc2C(=O)N[Dy])n1 | BRD4 | 0 |
61,540,007 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(=O)[nH]c1=O | COC1(CN)CCC1 | COC1(CNc2nc(NCc3cn(C)c(=O)[nH]c3=O)nc(N[C@H](CC(=O)N[Dy])c3ccccc3C)n2)CCC1 | sEH | 0 |
10,534,732 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1(C2CC2)CCCO1 | COc1ccc(N)nc1 | C=CC[C@H](Nc1nc(NCC2(C3CC3)CCCO2)nc(Nc2ccc(OC)cn2)n1)C(=O)N[Dy] | HSA | 0 |
231,053,393 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | NCc1ccc(NC(=O)c2ccco2)cc1 | CC1CN(S(=O)(=O)CCNc2nc(NCc3ccc(NC(=O)c4ccco4)cc3)nc(Nc3ncc(C(=O)N[Dy])s3)n2)CC(C)O1 | sEH | 0 |
53,514,287 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | CCS(=O)CCN.Cl | Cl.NCC1C=CCC1 | CCS(=O)CCNc1nc(NCC2C=CCC2)nc(Nc2c(C(=O)N[Dy])ccc(C)c2C)n1 | sEH | 0 |
218,041,836 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CN(Cc1ccco1)Cc1ccccc1CN | NCC(c1cccs1)N1CCOCC1 | CN(Cc1ccco1)Cc1ccccc1CNc1nc(NCC(c2cccs2)N2CCOCC2)nc(Nc2ccnc(C(=O)N[Dy])c2)n1 | BRD4 | 0 |
217,806,654 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccccc1-c1nnn[nH]1 | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | O=C(N[Dy])c1ncccc1Nc1nc(NCCC2CN(c3ncnc4[nH]ncc34)c3ccccc32)nc(Nc2ccccc2-c2nnn[nH]2)n1 | BRD4 | 0 |
288,291,770 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | CS(=O)(=O)Nc1ccc(-c2csc(Nc3nc(NCc4nnc(-c5ccncc5)[nH]4)nc(N4C5CCCCC5C[C@@H]4C(=O)N[Dy])n3)n2)cc1 | sEH | 0 |
14,067,433 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2ncccc12 | Cl.Cl.NCCn1cccnc1=O | CC(C)(C)OC(=O)CCC(Nc1nc(NCCn2cccnc2=O)nc(Nc2cccc3ncccc23)n1)C(=O)N[Dy] | HSA | 0 |
85,266,209 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2cncc(OC)c2)nc(N[C@@H](C(=O)N[Dy])C2CCCC2)n1 | sEH | 0 |
208,494,762 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | C=CCSCCN | C=CCSCCNc1nc(NCCCOc2cccc(C)c2C)nc(Nc2cccc(Br)c2C(=O)N[Dy])n1 | BRD4 | 0 |
88,232,075 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | Cl.NCc1cnoc1C1CC1 | O=C(N[Dy])[C@H](C/C=C/c1ccccc1)Nc1nc(NCc2cnoc2C2CC2)nc(Nc2ncncc2Br)n1 | sEH | 0 |
262,218,075 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC12CCCC(CO1)C2 | Cc1ccccc1-c1csc(N)n1 | Cc1ccccc1-c1csc(Nc2nc(NCC34CCCC(CO3)C4)nc(N3CCC[C@H]3CC(=O)N[Dy])n2)n1 | BRD4 | 0 |
101,270,991 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | Cl.NCC1CCCC2(CCC2)C1O | O=C(N[Dy])[C@H](Cc1ccc(I)cc1)Nc1nc(NCC2CCCC3(CCC3)C2O)nc(Nc2nc(Cl)ccc2Cl)n1 | BRD4 | 0 |
137,334,967 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | CC(O)(CN)CN1CCOCC1 | Nc1c(O)ncnc1O | CC(O)(CNc1nc(Nc2c(O)ncnc2O)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2F)n1)CN1CCOCC1 | HSA | 0 |
275,419,827 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Nc1cc(N2CCCC2)ccn1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(C[C@H](Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2cc(N3CCCC3)ccn2)n1)c1cccc(Cl)c1Cl)N[Dy] | BRD4 | 0 |
291,890,215 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccccc1-c1nnn[nH]1 | Nc1ncnc(=O)[nH]1 | O=C(N[Dy])[C@H]1COCCN1c1nc(Nc2ncnc(=O)[nH]2)nc(Nc2ccccc2-c2nnn[nH]2)n1 | HSA | 0 |
182,588,575 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | Cl.NCC1C=CCC1 | O=C(O)c1cc(Nc2nc(NCc3ccc(-c4nnn[nH]4)cc3)nc(NCC3C=CCC3)n2)ccc1C(=O)N[Dy] | HSA | 0 |
103,641,696 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(Cc1ccco1)Cc1ccccc1CN | Nc1nc(=O)[nH]cc1Br | CN(Cc1ccco1)Cc1ccccc1CNc1nc(Nc2nc(=O)[nH]cc2Br)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | BRD4 | 0 |
76,537,438 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)nc1 | Cc1nnc(N)o1 | COc1ccc(Nc2nc(Nc3nnc(C)o3)nc(NC3(C(=O)N[Dy])CCC3)n2)nc1 | HSA | 0 |
272,198,908 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1Nc1nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1 | HSA | 0 |
112,717,586 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn[nH]c1 | Nc1ncc(F)cc1[N+](=O)[O-] | O=C(N[Dy])[C@@H](Nc1nc(NCc2cn[nH]c2)nc(Nc2ncc(F)cc2[N+](=O)[O-])n1)C1CCCC1 | sEH | 0 |
294,436,606 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc([N+](=O)[O-])c(N)n1 | Nc1cc(-c2ccccc2)[nH]n1 | COc1ccc([N+](=O)[O-])c(Nc2nc(Nc3cc(-c4ccccc4)[nH]n3)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)n1 | HSA | 0 |
120,882,306 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(F)cc(F)n1 | Nc1ccc2cc(Br)ccc2c1 | O=C(N[Dy])[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(Nc2ccc3cc(Br)ccc3c2)nc(Nc2nc(F)cc(F)n2)n1 | BRD4 | 0 |
24,222,380 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | COc1ccc(C(CN)N2CCOCC2)cc1OC | Nc1cc(Br)cn2ccnc12 | CCc1cccc(Nc2nc(NCC(c3ccc(OC)c(OC)c3)N3CCOCC3)nc(Nc3cc(Br)cn4ccnc34)n2)c1C(=O)N[Dy] | sEH | 0 |
52,530,776 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1c(N)cccc1F | NCC1CCC2CC2C1 | COc1c(F)cccc1Nc1nc(NCC2CCC3CC3C2)nc(Nc2c(C)cc(Cl)cc2C(=O)N[Dy])n1 | sEH | 0 |
276,844,168 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCON(C)C(=O)CN.Cl | CCc1cc(N)n[nH]1 | CCON(C)C(=O)CNc1nc(Nc2cc(CC)[nH]n2)nc(N2Cc3ccccc3C[C@@H]2CC(=O)N[Dy])n1 | HSA | 0 |
14,067,014 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2ncccc12 | COc1cc2nc(Cl)nc(N)c2cc1OC | COc1cc2nc(Cl)nc(Nc3nc(Nc4cccc5ncccc45)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n3)c2cc1OC | sEH | 0 |
116,738,041 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(F)c(F)cc1N | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | COC(=O)c1cc(F)c(F)cc1Nc1nc(NC[C@@H]2C[C@@H]3C=C[C@H]2C3)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1 | HSA | 0 |
88,699,000 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(NCC(=O)NCCN2CCOCC2)nc(N[C@@H](CC2CC2)C(=O)N[Dy])n1 | HSA | 0 |
185,221,276 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | C=C(Cl)CN.Cl | Cl.NCC1(F)CCOC1 | C=C(Cl)CNc1nc(NCC2(F)CCOC2)nc(Nc2ccc(C(=O)N[Dy])c(F)c2)n1 | HSA | 0 |
291,586,241 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN | N#Cc1nc[nH]c1N | Cn1nccc1CNc1nc(Nc2[nH]cnc2C#N)nc(N2CCOC[C@@H]2C(=O)N[Dy])n1 | sEH | 0 |
174,628,745 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1ccc(N)cc1F | Cn1ccc(S(=O)(=O)NCCN)c1 | Cn1ccc(S(=O)(=O)NCCNc2nc(Nc3ccc(S(C)(=O)=O)c(F)c3)nc(Nc3cc(F)cc(F)c3C(=O)N[Dy])n2)c1 | sEH | 0 |
7,185,927 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1ccc[nH]1 | Nc1nc2ccc(Cl)cc2s1 | C=CCC(Nc1nc(NCc2ccc[nH]2)nc(Nc2nc3ccc(Cl)cc3s2)n1)C(=O)N[Dy] | BRD4 | 0 |
109,540,104 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCNC(=O)c1ccc(F)cc1 | CN1CCN(Cc2cccc(N)c2)CC1 | CN1CCN(Cc2cccc(Nc3nc(NCCCNC(=O)c4ccc(F)cc4)nc(N[C@@H](Cc4cscn4)C(=O)N[Dy])n3)c2)CC1 | BRD4 | 0 |
24,012,456 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | Cc1ccc(CN)c(OC2CCOC2)c1 | CCc1cccc(Nc2nc(NCc3ccc(C)cc3OC3CCOC3)nc(Nc3nc4ccccc4c4c3ncn4CC(C)C)n2)c1C(=O)N[Dy] | BRD4 | 0 |
17,339,064 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2ocnc12 | N#Cc1nc[nH]c1N | CC(C)(C)OCC(Nc1nc(Nc2[nH]cnc2C#N)nc(Nc2cccc3ocnc23)n1)C(=O)N[Dy] | BRD4 | 0 |
269,664,202 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCC2(CCC2)CO1 | CC(C)c1nc(N)sc1Br | CC(C)c1nc(Nc2nc(NCC3CCC4(CCC4)CO3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)sc1Br | HSA | 0 |
236,979,513 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.NCC1CC12CCOCC2 | NCCS(=O)Cc1ccccc1 | O=C(CC(Nc1nc(NCCS(=O)Cc2ccccc2)nc(NCC2CC23CCOCC3)n1)c1ccc(Br)cc1)N[Dy] | BRD4 | 0 |
109,290,254 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | Nc1ccc(N2CCOCC2)cn1 | Cc1cc(C)nc(Nc2nc(Nc3ccc(N4CCOCC4)cn3)nc(N[C@@H](Cc3cscn3)C(=O)N[Dy])n2)n1 | sEH | 0 |
48,182,541 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COc1cc(F)c(Cl)cc1N | NCc1ccnc(-n2cncn2)c1 | COc1cc(F)c(Cl)cc1Nc1nc(NCc2ccnc(-n3cncn3)c2)nc(Nc2c(Br)cc(C)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
60,095,243 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1sccc1N | COC(=O)c1cc(F)cc(Nc2nc(Nc3ccsc3C(=O)OC)nc(Nc3cccc(C)c3C(=O)N[Dy])n2)c1 | sEH | 0 |
142,589,934 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | N#Cc1cc(N)ccc1F | N#Cc1cc(Nc2nc(Nc3ccc4c(c3)OCCCO4)nc(Nc3c(C(=O)N[Dy])cnn3CCO)n2)ccc1F | BRD4 | 0 |
145,504,823 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1CCCS1(=O)=O | Nc1nccc2cccnc12 | O=C(N[Dy])c1nc(Cl)cc(Cl)c1Nc1nc(NCCN2CCCS2(=O)=O)nc(Nc2nccc3cccnc23)n1 | sEH | 0 |
229,393,100 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | Cc1ccc(Cl)c(N)c1 | Cc1ccc(Cl)c(Nc2nc(NCCN3C(=O)SC(=Cc4cccs4)C3=O)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)c1 | sEH | 0 |
202,843,771 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1occc1N | Cc1ccc(CN)nc1C.Cl.Cl | COC(=O)c1occc1Nc1nc(NCc2ccc(C)c(C)n2)nc(Nc2ccc(I)cc2C(=O)N[Dy])n1 | HSA | 0 |
252,399,359 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | Nc1cc(Cl)ncn1 | O=C(C[C@@H](Cc1cccc(F)c1)Nc1nc(NCC2(CO)CC3C=CC2C3)nc(Nc2cc(Cl)ncn2)n1)N[Dy] | sEH | 0 |
236,171,938 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | Cc1ccc(C)c(CN)n1 | Cc1ccc(C)c(CNc2nc(Nc3cc(Br)ccc3CO)nc(N3Cc4ccccc4C3C(=O)N[Dy])n2)n1 | HSA | 0 |
240,708,373 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)cc2)cs1 | Cc1cnc(O)c(N)c1 | Cc1cnc(O)c(Nc2nc(NCC(=O)N[Dy])nc(Nc3nc(-c4ccc(Cl)cc4)cs3)n2)c1 | HSA | 0 |
8,760,619 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | COCc1ccccc1CN | C=CC[C@@H](Nc1nc(NCc2ccccc2COC)nc(Nc2nc3ccccc3c3c2ncn3CC(C)C)n1)C(=O)N[Dy] | HSA | 0 |
60,744,583 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | NCc1ccccn1 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | Cc1cccc(Nc2nc(NCCNC(=O)c3ccc(Cl)cc3)nc(NCc3ccccn3)n2)c1C(=O)N[Dy] | HSA | 0 |
15,572,195 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | CSCc1nnc(CN)[nH]1.Cl | CC(C)NC(=O)NCCN.Cl.Cl | CSCc1nnc(CNc2nc(NCCNC(=O)NC(C)C)nc(N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C(=O)N[Dy])n2)[nH]1 | sEH | 0 |
144,411,236 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | Cc1nc(Cl)c(N)c(Cl)n1 | Cc1nc(Cl)c(Nc2nc(NCCN3C(=O)SC(=Cc4cccs4)C3=O)nc(Nc3c(Cl)c(Cl)nc(C(=O)N[Dy])c3Cl)n2)c(Cl)n1 | sEH | 0 |
259,347,521 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | CS(=O)(=O)NC(=O)CCN.Cl | CC(CNc1nc(NCCC(=O)NS(C)(=O)=O)nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 0 |
5,628,122 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cc(N)ccc1F | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | C=CCC(CC=C)(Nc1nc(NCCN2C(=O)c3ccccc3S2(=O)=O)nc(Nc2ccc(F)c(C(=O)OC)c2)n1)C(=O)N[Dy] | sEH | 0 |
258,909,164 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | N#Cc1cc(N)ccc1F | NCc1nccs1 | N#Cc1cc(Nc2nc(NCc3nccs3)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)ccc1F | sEH | 0 |
146,147,521 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)C(O)CN.Cl | CC(F)(F)CN.Cl | CNC(=O)C(O)CNc1nc(NCC(C)(F)F)nc(Nc2c(Cl)cc(F)cc2C(=O)N[Dy])n1 | HSA | 0 |
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