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 |
|---|---|---|---|---|---|---|
219,699,560 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccccc1N | Cc1nnsc1CN | Cc1nnsc1CNc1nc(Nc2ccccc2C#N)nc(Nc2cnc(Cl)cc2C(=O)N[Dy])n1 | sEH | 0 |
147,879,473 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | Nc1cccnc1Cl | O=C(N[Dy])c1cccc(Cl)c1Nc1nc(NCc2cc(=O)c(O)co2)nc(Nc2cccnc2Cl)n1 | sEH | 0 |
138,312,262 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | Cc1cc(F)ccc1N | Cc1cc(F)ccc1Nc1nc(Nc2nc(Cl)ccc2Cl)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2F)n1 | HSA | 0 |
13,297,420 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC[C@H](CN)OC | COc1nc(C)ccc1CN | COC[C@H](CNc1nc(NCc2ccc(C)nc2OC)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1)OC | HSA | 0 |
6,690,806 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN1CCN(CCN)CC1 | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | C=CCC(Nc1nc(NCCN2CCN(C)CC2)nc(NC[C@H]2CC(=O)N(C)[C@@H]2c2cnn(C)c2C)n1)C(=O)N[Dy] | sEH | 0 |
55,195,546 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NC/C=C/Br | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(NC/C=C/Br)nc(Nc3cc(C(=O)N[Dy])ccc3C)n2)c1 | HSA | 0 |
253,794,474 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(C2CC2)cs1 | CN(CCN)C1CCOCC1 | CN(CCNc1nc(Nc2nc(C3CC3)cs2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccccc2Cl)n1)C1CCOCC1 | BRD4 | 0 |
114,116,427 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | Cc1ncccc1N | Cc1ncccc1Nc1nc(NCc2ccccc2CS(=O)(=O)N2CCOCC2)nc(N[C@H](C(=O)N[Dy])C2CCCCC2)n1 | BRD4 | 0 |
215,625,633 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ncccc12 | Nc1ccc(Cl)cc1F | O=C(N[Dy])c1c(Nc2nc(Nc3ccc(Cl)cc3F)nc(Nc3cccc4ncccc34)n2)cccc1[N+](=O)[O-] | BRD4 | 0 |
225,837,504 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | CS(=O)CCCCN | CN(C)C(CN)c1ccco1 | CN(C)C(CNc1nc(NCCCCS(C)=O)nc(Nc2nc3cc(C(=O)N[Dy])ccc3[nH]2)n1)c1ccco1 | BRD4 | 0 |
223,755,944 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | COc1ccc(C(CN)N2CCOCC2)cc1OC | COc1ccc(C(CNc2nc(Nc3nc(C(F)(F)F)c(C(=O)N[Dy])s3)nc(Nc3c(C)ccnc3Cl)n2)N2CCOCC2)cc1OC | sEH | 0 |
44,204,711 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCc1cc(Br)c(Br)s1 | NCCc1ccncc1F | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCCc2cc(Br)c(Br)s2)nc(NCCc2ccncc2F)n1)C(=O)N[Dy] | sEH | 0 |
237,051,325 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.NC[C@@H]1CCCO1 | Nc1nc(Cl)c2[nH]cnc2n1 | O=C(CC(Nc1nc(NC[C@@H]2CCCO2)nc(Nc2nc(Cl)c3[nH]cnc3n2)n1)c1ccc(Br)cc1)N[Dy] | HSA | 0 |
121,250,779 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)o1.Cl | Cl.NCCOCC(F)F | CSc1ccc(CNc2nc(NCCOCC(F)F)nc(N[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)o1 | HSA | 0 |
35,036,034 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | COC(=O)c1cc(N)cc(F)c1 | Nc1cc(Br)cn2ccnc12 | COC(=O)c1cc(F)cc(Nc2nc(Nc3cc(Br)cn4ccnc34)nc(N[C@@H](Cc3ccc(OC)c(OC)c3)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
159,838,970 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCCN1CCC2(C1)OCCO2 | NCCc1ccncc1F | O=C(N[Dy])c1cc(Br)cc(Nc2nc(NCCc3ccncc3F)nc(NCCN3CCC4(C3)OCCO4)n2)c1 | sEH | 0 |
232,990,450 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(O)cn1 | Cc1cnc(CN)o1.Cl | Cc1cnc(CNc2nc(Nc3ccc(O)cn3)nc(N3CCCC3C(=O)N[Dy])n2)o1 | HSA | 0 |
3,607,357 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | Nc1ccc2c(c1)OCO2 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NC[C@H]2CC(=O)N(C)[C@@H]2c2cnn(C)c2C)nc(Nc2ccc3c(c2)OCO3)n1 | HSA | 0 |
17,282,955 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | CC(C)(C)OCC(Nc1nc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)nc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)n1)C(=O)N[Dy] | BRD4 | 0 |
268,588,312 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Nc1ccc(Cl)c(F)c1 | O=C(C[C@H](Cc1ccc(Cl)cc1)Nc1nc(NCC2Cc3ccccc3C2)nc(Nc2ccc(Cl)c(F)c2)n1)N[Dy] | HSA | 0 |
133,216,063 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC(=O)CCN.Cl | Cc1cc(N)ncc1[N+](=O)[O-] | Cc1cc(Nc2nc(NCCC(=O)NS(C)(=O)=O)nc(Nc3c(Br)cc(C(=O)N[Dy])cc3Br)n2)ncc1[N+](=O)[O-] | HSA | 0 |
12,934,951 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)C(O)CCC2 | Cc1cccc(OCCCN)c1C.Cl | Cc1cccc(OCCCNc2nc(Nc3ccc4c(c3)C(O)CCC4)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n2)c1C | HSA | 0 |
272,078,404 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | Cc1cc(N)n(C(C)C)n1 | Cc1cc(Nc2nc(NCc3cc(-c4ccccc4)[nH]n3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)n(C(C)C)n1 | HSA | 0 |
32,944,463 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | COc1ccc(Cl)c(N)c1.Cl | CCOC(=O)c1cccnc1N | CCOC(=O)c1cccnc1Nc1nc(Nc2cc(OC)ccc2Cl)nc(Nc2cc(OC)c(OC)cc2C(=O)N[Dy])n1 | sEH | 0 |
220,664,579 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | O=C(N[Dy])c1cncc(Nc2nc(NCCC3CCCC3(F)F)nc(NCC3(N4CCOCC4)CCOCC3)n2)n1 | sEH | 0 |
277,957,523 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CN(CC(F)(F)F)C(=O)CN.Cl | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | CN(CC(F)(F)F)C(=O)CNc1nc(Nc2ccc(CC(=O)N[Dy])cc2)nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 | sEH | 0 |
291,352,312 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC(=O)Nc1nccs1 | NCc1sncc1Br | O=C(CNc1nc(NCc2sncc2Br)nc(N2CCOC[C@@H]2C(=O)N[Dy])n1)Nc1nccs1 | HSA | 0 |
1,760,404 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1nnc(-c2ccncc2)[nH]1 | COC(=O)c1cc(N)ccc1C | C#CC[C@@H](Nc1nc(NCc2nnc(-c3ccncc3)[nH]2)nc(Nc2ccc(C)c(C(=O)OC)c2)n1)C(=O)N[Dy] | HSA | 0 |
215,039,625 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Cl.NCCc1cc(Br)c(Br)s1 | Cc1ccccc1-n1nc(C)c(CNc2nc(NCCc3cc(Br)c(Br)s3)nc(Nc3cccc([N+](=O)[O-])c3C(=O)N[Dy])n2)c1C | BRD4 | 0 |
50,727,541 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccccc1F | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCCNC(=O)c2ccccc2F)nc(NC[C@H]2CC(=O)N(C)[C@@H]2c2cnn(C)c2C)n1 | HSA | 0 |
269,348,430 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | Cc1nnc(CCCN)s1.Cl | COc1cc(Nc2nc(NCCCc3nnc(C)s3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)ccn1 | BRD4 | 0 |
255,325,290 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cc1ccc(F)c(N)c1 | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(Nc2cc(C)ccc2F)nc(N[C@H](CC(=O)N[Dy])c2ccc(Br)cc2)n1 | BRD4 | 0 |
110,596,652 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2CC1C1CC21 | Cc1ccc(CN)nc1C.Cl.Cl | Cc1ccc(CNc2nc(NCC3CC4CC3C3CC43)nc(N[C@@H]3CC[C@H](C(=O)N[Dy])C3)n2)nc1C | sEH | 0 |
167,250,607 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC12CCOCC2 | CCn1cc(N)c(C)n1 | CCn1cc(Nc2nc(NCC3CC34CCOCC4)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)c(C)n1 | HSA | 0 |
294,636,572 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCCN1CCS(=O)CC1 | Nc1ncnc(=O)[nH]1 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCCN2CCS(=O)CC2)nc(Nc2ncnc(=O)[nH]2)n1)C(=O)N[Dy] | sEH | 0 |
255,011,611 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CC1(CN)CCC2(CC1)OCCO2 | Cl.Cl.NCCn1cccnc1=O | CC1(CNc2nc(NCCn3cccnc3=O)nc(N[C@H](CC(=O)N[Dy])c3ccc(Br)cc3)n2)CCC2(CC1)OCCO2 | HSA | 0 |
97,683,450 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC1COC1 | C[Si](C)(C)C#Cc1ccc(N)cn1 | C[Si](C)(C)C#Cc1ccc(Nc2nc(NC3COC3)nc(N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
113,839,230 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(NCC(=O)N3CCCO3)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)sc1Br | BRD4 | 0 |
139,200,430 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Nc1c2ccccc2nc2ccccc12 | COC(=O)c1sccc1N | COC(=O)c1sccc1Nc1nc(Nc2c(C(=O)N[Dy])ccc3ccccc23)nc(Nc2c3ccccc3nc3ccccc23)n1 | HSA | 0 |
180,730,931 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cn[nH]c2c1 | CNC(=O)COCCN.Cl | CNC(=O)COCCNc1nc(Nc2ccc(Br)c(C(=O)N[Dy])c2)nc(Nc2ccc3cn[nH]c3c2)n1 | sEH | 0 |
258,713,926 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Cl.Cl.NCc1cnsc1 | NCCC(=O)NCc1ccncc1 | O=C(C[C@@H](Nc1nc(NCCC(=O)NCc2ccncc2)nc(NCc2cnsc2)n1)c1cccc(Cl)c1)N[Dy] | HSA | 0 |
264,756,041 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | C=CCSCCN | Cl.NCCC1CC1 | C=CCSCCNc1nc(NCCC2CC2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | sEH | 0 |
112,087,535 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cn[nH]c2c1 | CC(C)(CN)C(=O)N1CCCC1 | CC(C)(CNc1nc(Nc2ccc3cn[nH]c3c2)nc(N[C@H](C(=O)N[Dy])C2CC2)n1)C(=O)N1CCCC1 | sEH | 0 |
130,567,230 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCCC2=O)cc1 | Nc1ccc(Cl)cn1 | O=C(N[Dy])[C@H]1CCC[C@@H]1Nc1nc(Nc2ccc(N3CCCC3=O)cc2)nc(Nc2ccc(Cl)cn2)n1 | BRD4 | 0 |
46,961,586 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(CN)CN(C)C | C=CCSCCN | C=CCSCCNc1nc(NCC(CN(C)C)OCC)nc(Nc2cc(C(=O)N[Dy])c(Br)cc2C)n1 | BRD4 | 0 |
136,317,309 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | CN(C)c1cccnc1CN | Cc1ccc(CN)nc1C.Cl.Cl | Cc1ccc(CNc2nc(NCc3ncccc3N(C)C)nc(Nc3c(C(=O)N[Dy])cc(Cl)c(Br)c3F)n2)nc1C | BRD4 | 0 |
156,662,445 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1[N+](=O)[O-] | COC(CN)C1CCOC1 | COC(CNc1nc(Nc2cc(-n3cccn3)ccc2C(=O)N[Dy])nc(Nc2cc(F)cc(F)c2[N+](=O)[O-])n1)C1CCOC1 | BRD4 | 0 |
121,551,467 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COc1ccc(CNc2nc(NCCc3cc(Br)c(Br)s3)nc(N[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)cc1CN1CCOCC1 | sEH | 0 |
212,482,612 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | CC(C)(C)OC(=O)N1Cc2c(Nc3nc(NCc4cn(-c5ccccc5)nc4-c4ccncc4)nc(Nc4cccc(F)c4C(=O)N[Dy])n3)n[nH]c2C1(C)C | HSA | 0 |
49,705,698 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc2cccnc2c1 | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(Nc3ccc4cccnc4c3)nc(Nc3c(C)cc(Br)cc3C(=O)N[Dy])n2)s1 | BRD4 | 0 |
26,030,114 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Nc1ccc2ncoc2c1 | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(Nc3ccc4ncoc4c3)nc(N(C)[C@@H](CC3CCCCC3)C(=O)N[Dy])n2)c1C | sEH | 0 |
177,011,184 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | O=C(N[Dy])c1ccc(I)cc1Nc1nc(NCc2ccc(-c3nnn[nH]3)cc2)nc(NCc2nc3cnccc3s2)n1 | BRD4 | 0 |
83,055,365 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)cc1C#N.Cl | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | COc1ccc(CNc2nc(NC[C@@H]3OCCN(C)[C@H]3c3cnn(C)c3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1C#N | sEH | 0 |
133,711,995 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | Cc1nc(Cl)c(N)c(Cl)n1 | Cc1nc(Cl)c(Nc2nc(NCc3cc(-c4ccccc4)[nH]n3)nc(Nc3c(Br)cc(C(=O)N[Dy])cc3Br)n2)c(Cl)n1 | BRD4 | 0 |
98,455,415 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | Cl.Cl.NCCN1CCS(=O)CC1 | Cc1ccccc1-c1csc(Nc2nc(NCCN3CCS(=O)CC3)nc(N[C@@H](Cc3ccc(F)cc3)C(=O)N[Dy])n2)n1 | sEH | 0 |
287,042,693 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | COc1nc(Br)ccc1N | COc1nc(Br)ccc1Nc1nc(NCc2cnsc2)nc(N2c3ccccc3C[C@H]2C(=O)N[Dy])n1 | sEH | 0 |
143,752,275 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | COc1cc(Br)ccc1N | COc1cc(Br)ccc1Nc1nc(Nc2nc(-c3cccnc3)cs2)nc(Nc2c(C(=O)N[Dy])sc3ncccc23)n1 | BRD4 | 0 |
217,629,460 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccn1 | CC(O)(CN)c1ccsc1 | CC(O)(CNc1nc(NCc2ccccn2)nc(Nc2cccnc2C(=O)N[Dy])n1)c1ccsc1 | HSA | 0 |
109,734,206 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC[C@]1(CO)COC[C@H]2CCCN21 | NCC1CC2(CC2)CO1 | O=C(N[Dy])[C@H](Cc1cscn1)Nc1nc(NCC2CC3(CC3)CO2)nc(NC[C@]2(CO)COC[C@H]3CCCN32)n1 | sEH | 0 |
223,693,370 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | NCCOc1cccnc1 | Cc1cc(CNc2nc(NCCOc3cccnc3)nc(Nc3nc(C(F)(F)F)c(C(=O)N[Dy])s3)n2)ccc1Oc1ccc(Cl)cc1Cl | sEH | 0 |
127,583,282 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCON(C)C(=O)CN.Cl | CC(CN)Oc1ccc(Cl)cc1 | CCON(C)C(=O)CNc1nc(NCC(C)Oc2ccc(Cl)cc2)nc(N[C@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | sEH | 0 |
197,388,482 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnc(N)cn1 | Cc1nnc(N)s1 | COC(=O)c1cnc(Nc2nc(Nc3ccc(Cl)c(C(=O)N[Dy])c3)nc(Nc3nnc(C)s3)n2)cn1 | sEH | 0 |
224,199,195 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccn1 | COC(=O)c1sccc1N | COC(=O)c1sccc1Nc1nc(Nc2cc(Cl)ccn2)nc(Nc2nc(C(F)(F)F)c(C(=O)N[Dy])s2)n1 | BRD4 | 0 |
29,325,609 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1Cl | NCC1CC2(CC2)CO1 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NCC2CC3(CC3)CO2)nc(Nc2cccnc2Cl)n1 | BRD4 | 0 |
44,934,618 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | COc1ccc(Nc2nc(Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)nc(N3CCC[C@@]3(C)C(=O)N[Dy])n2)cc1OC | BRD4 | 0 |
248,671,852 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(OC)c(N)c1 | CC(C)(C)c1ccc(O)c(N)c1 | COc1ccc(OC)c(Nc2nc(Nc3cc(C(C)(C)C)ccc3O)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)c1 | HSA | 0 |
11,201,778 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CS(=O)(=O)NC1CCCC1CN.Cl | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | CC(=O)c1ccc(C[C@H](Nc2nc(NCc3cn(-c4ccccc4)nc3-c3ccncc3)nc(NCC3CCCC3NS(C)(=O)=O)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
279,592,152 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | Cn1cc(-c2ccccc2CN)cn1 | Cn1cc(-c2ccccc2CNc2nc(Nc3ccc4c(ccn4C)c3)nc(N3CCCC[C@H]3C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
28,612,258 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccncc1CN | Cn1nccc1[C@@H]1OCC[C@H]1CN | COc1ccncc1CNc1nc(NC[C@@H]2CCO[C@H]2c2ccnn2C)nc(Nc2c(C(=O)N[Dy])ccc(F)c2OC)n1 | HSA | 0 |
64,260,713 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ncccc1CO | COc1cc(Br)ccc1N | COc1cc(Br)ccc1Nc1nc(Nc2ncccc2CO)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | sEH | 0 |
180,283,345 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccc2[nH]ccc12 | Nc1cc2cccnc2c2ncccc12 | O=C(N[Dy])c1cc(Nc2nc(NCc3nccc4[nH]ccc34)nc(Nc3cc4cccnc4c4ncccc34)n2)ccc1Br | HSA | 0 |
235,021,271 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | NCC[C@@H]1COC[C@H]1O | Cl.NCc1ccc[nH]c1=O | O=C(N[Dy])C1CN(c2nc(NCC[C@@H]3COC[C@H]3O)nc(NCc3ccc[nH]c3=O)n2)C1 | sEH | 0 |
126,008,250 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | Nc1ccc2c(c1)OCCCO2 | O=C1CSC(Nc2nc(Nc3ccc4c(c3)OCCCO4)nc(N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)=N1 | BRD4 | 0 |
144,451,410 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | NCc1cn2cc(Cl)ccc2n1 | O=C(N[Dy])c1nc(Cl)c(Cl)c(Nc2nc(NCc3ccc(-c4c[nH]c(=O)[nH]c4=O)cc3)nc(NCc3cn4cc(Cl)ccc4n3)n2)c1Cl | BRD4 | 0 |
184,905,014 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | CC(C)(CN)C(=O)N1CCCC1 | CC(C)(CNc1nc(NCC[C@@H]2COC[C@H]2O)nc(Nc2ccc(C(=O)N[Dy])c(Cl)c2)n1)C(=O)N1CCCC1 | sEH | 0 |
208,565,945 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCCN1CCNC(=O)C1 | Cc1ccc(C#N)cc1N | Cc1ccc(C#N)cc1Nc1nc(NCCCN2CCNC(=O)C2)nc(Nc2cccc(Br)c2C(=O)N[Dy])n1 | sEH | 0 |
67,488,436 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1nc(-c2ccc(Cl)cc2)cs1 | Nc1ccnc(-c2ccccc2)c1 | N#Cc1ccc(C[C@H](Nc2nc(Nc3ccnc(-c4ccccc4)c3)nc(Nc3nc(-c4ccc(Cl)cc4)cs3)n2)C(=O)N[Dy])cc1 | HSA | 0 |
99,830,648 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | NCc1cccs1 | Cn1cncc1C(CNc1nc(NCc2cccs2)nc(N[C@@H](Cc2ccc(F)cc2F)C(=O)N[Dy])n1)N1CCCC1 | sEH | 0 |
234,095,011 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1ccc2[nH]ncc2c1 | COC(CN)CC(N)=O.Cl | COC(CNc1nc(Nc2ccc3[nH]ncc3c2)nc(N2CCC(C(=O)N[Dy])C2)n1)CC(N)=O | HSA | 0 |
276,597,070 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(Nc3ccc4c(c3)OCCCO4)nc(N3CCC[C@@H]3CC(=O)N[Dy])n2)s1 | HSA | 0 |
153,398,724 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CC1CN(c2cc(CN)ccn2)CCO1 | CC1CN(c2cc(CNc3nc(Nc4cc(N5CCNCC5)ccc4[N+](=O)[O-])nc(Nc4c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c4I)n3)ccn2)CCO1 | BRD4 | 0 |
262,406,603 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)F)cc1 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(Nc2ccc(OC(F)F)cc2)nc(N2CCC[C@H]2CC(=O)N[Dy])n1 | sEH | 0 |
240,267,888 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC2(CCC2)CO1 | NCc1ccc(CN2CCCC2=O)cc1 | O=C(CNc1nc(NCCC2CC3(CCC3)CO2)nc(NCc2ccc(CN3CCCC3=O)cc2)n1)N[Dy] | BRD4 | 0 |
161,390,948 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CN)CC1 | COC(CN)C1CCOC1 | COC(CNc1nc(NCC(=O)N2CCN(C)CC2)nc(Nc2cc(Br)cnc2C(=O)N[Dy])n1)C1CCOC1 | sEH | 0 |
18,950,539 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1nc(CN)ccc1C(C)O.Cl.Cl | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(NCc2ccc(C(C)O)c(C)n2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | HSA | 0 |
136,740,879 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(C(N)=O)=NO1 | Nc1ccc([N+](=O)[O-])c(F)c1 | NC(=O)C1=NOC(CNc2nc(Nc3ccc([N+](=O)[O-])c(F)c3)nc(Nc3c(C(=O)N[Dy])cc(Cl)c(Br)c3F)n2)C1 | BRD4 | 0 |
73,019,931 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1ccc(N)c(F)c1 | Nc1nc(Cl)c(C=O)c(Cl)n1 | CC(=O)c1ccc(Nc2nc(Nc3nc(Cl)c(C=O)c(Cl)n3)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)c(F)c1 | BRD4 | 0 |
234,164,874 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1cnc(Cl)c(Cl)c1 | C=CCOCCN | C=CCOCCNc1nc(Nc2cnc(Cl)c(Cl)c2)nc(N2CCC(C(=O)N[Dy])C2)n1 | BRD4 | 0 |
88,083,896 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(O)cn1 | NCc1cn2cc(Cl)ccc2n1 | O=C(N[Dy])[C@H](C/C=C/c1ccccc1)Nc1nc(NCc2cn3cc(Cl)ccc3n2)nc(Nc2ccc(O)cn2)n1 | sEH | 0 |
225,011,730 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | O=C(N[Dy])c1ccc(Cl)nc1Nc1nc(NCC2Cc3ccccc3C2)nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)n1 | BRD4 | 0 |
234,742,863 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | Nc1ncc(Cl)nc1Cl | O=C(N[Dy])C1CN(c2nc(NCc3cn4cc(Br)ccc4n3)nc(Nc3ncc(Cl)nc3Cl)n2)C1 | BRD4 | 0 |
200,767,187 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | COc1ncccc1N | COc1cccc(-c2cc(N)on2)c1 | COc1cccc(-c2cc(Nc3nc(Nc4cccnc4OC)nc(Nc4ccc(F)c(C(=O)N[Dy])c4F)n3)on2)c1 | sEH | 0 |
113,639,521 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)c(N)s1 | Cn1c(=O)cc(N)[nH]c1=O | Cc1cc(C#N)c(Nc2nc(Nc3cc(=O)n(C)c(=O)[nH]3)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)s1 | HSA | 0 |
93,171,088 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(NCC2CCN(c3ccc(Br)cc3)C2)nc(N[C@@H](Cc2ccc(Br)cc2)C(=O)N[Dy])n1 | HSA | 0 |
274,213,655 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | NCC1CN2CCN1CC2 | Cc1nn(CCN)c(C)c1Cl | Cc1nn(CCNc2nc(NCC3CN4CCN3CC4)nc(N[C@@H](CC(=O)N[Dy])c3ccc(F)cc3)n2)c(C)c1Cl | sEH | 0 |
289,994,373 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnc(N)cn1 | Nc1cc(N2CCCC2)ccn1 | COC(=O)c1cnc(Nc2nc(Nc3cc(N4CCCC4)ccn3)nc(N3CC[C@@H]3C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
145,770,840 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCCC2)ccn1 | Nc1ccnc(Cl)c1 | O=C(N[Dy])c1nc(Cl)cc(Cl)c1Nc1nc(Nc2ccnc(Cl)c2)nc(Nc2cc(N3CCCC3)ccn2)n1 | BRD4 | 0 |
98,632,379 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | Nc1ccc(Cl)nc1 | O=C(N[Dy])[C@H](Cc1ccc(F)cc1)Nc1nc(NCC=C(Cl)Cl)nc(Nc2ccc(Cl)nc2)n1 | sEH | 0 |
211,236,933 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)oc1ccccc12 | Cl.NCc1cnc(Cl)s1 | O=C(N[Dy])c1cccc(Nc2nc(NCc3cnc(Cl)s3)nc(Nc3ccc4c(c3)oc3ccccc34)n2)c1C(=O)O | BRD4 | 0 |
60,009,253 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | CC1CN(c2cc(CN)ccn2)CCO1 | NCc1cnc(-c2ccccc2)o1 | Cc1cccc(Nc2nc(NCc3ccnc(N4CCOC(C)C4)c3)nc(NCc3cnc(-c4ccccc4)o3)n2)c1C(=O)N[Dy] | HSA | 0 |
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