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
|
|---|---|---|---|---|---|---|
220,969,974 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(C(F)(F)F)c1 | Nc1cc(N2CCCC2)ccn1 | O=C(N[Dy])c1cncc(Nc2nc(Nc3ccc(Cl)c(C(F)(F)F)c3)nc(Nc3cc(N4CCCC4)ccn3)n2)n1 | BRD4 | 0 |
280,096,184 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ccc(O)c(N)c1 | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | CCOC(=O)c1ccc(O)c(Nc2nc(Nc3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)nc(N3CCC[C@H]3C(=O)N[Dy])n2)c1 | sEH | 0 |
99,655,841 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | Cl.NCCC(=O)NCc1ccccc1 | O=C(CCNc1nc(NCc2ncc[nH]2)nc(N[C@@H](Cc2ccc(F)cc2F)C(=O)N[Dy])n1)NCc1ccccc1 | sEH | 0 |
149,802,185 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C1CC1 | Nc1cc[nH]c(=O)c1 | O=C(N[Dy])c1cc(F)c(Nc2nc(NCC(F)(F)C3CC3)nc(Nc3cc[nH]c(=O)c3)n2)c(F)c1 | sEH | 0 |
22,658,186 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Nc1cc(F)cc(F)c1[N+](=O)[O-] | CC(O)CCN | CCOc1cc(Nc2nc(NCCC(C)O)nc(Nc3cc(F)cc(F)c3[N+](=O)[O-])n2)c(Cl)cc1C(=O)N[Dy] | sEH | 0 |
113,106,004 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cc1F | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(Nc3ccc(Cl)cc3F)nc(N[C@H](C(=O)N[Dy])C3CCCC3)n2)[nH]n1 | HSA | 0 |
116,280,498 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | NCc1ccccc1N1CCOCC1 | O=C(N[Dy])[C@@H](CC1CCCC1)Nc1nc(NCc2cc(=O)c(O)co2)nc(NCc2ccccc2N2CCOCC2)n1 | BRD4 | 0 |
268,125,457 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOCCCN | CCON(CC)C(=O)CN.Cl | CCOCCCNc1nc(NCC(=O)N(CC)OCC)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1 | HSA | 0 |
293,670,173 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCOc1cccc(F)c1 | CCON(C)C(=O)CN.Cl | CCON(C)C(=O)CNc1nc(NCCCOc2cccc(F)c2)nc(N2Cc3ccccc3C[C@@H]2C(=O)N[Dy])n1 | sEH | 0 |
160,805,479 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cl.Cl.NCCN1CCS(=O)CC1 | O=C(N[Dy])c1ccc(Br)cc1Nc1nc(NCCN2CCS(=O)CC2)nc(NCc2cnc3n2CCOC3)n1 | HSA | 0 |
45,562,856 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(F)c1 | Nc1ccc2[nH]c(=O)[nH]c2c1 | C[C@@]1(C(=O)N[Dy])CCCN1c1nc(Nc2ccc(Cl)c(F)c2)nc(Nc2ccc3[nH]c(=O)[nH]c3c2)n1 | sEH | 0 |
282,050,315 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cc(Br)ccc2c1 | NCc1nccs1 | O=C(N[Dy])[C@@H]1CCCN1C(=O)[C@@H]1CCCN1c1nc(NCc2nccs2)nc(Nc2ccc3cc(Br)ccc3c2)n1 | sEH | 0 |
73,042,082 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | Cl.NC[C@@H]1CCCO1 | CC(C)Cn1cnc2c(Nc3nc(NC[C@@H]4CCCO4)nc(NC(CCc4ccccc4)C(=O)N[Dy])n3)nc3ccccc3c21 | sEH | 0 |
272,853,714 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | Nc1ncc(Cl)cc1Cl | O=C(C[C@H](Cc1cccs1)Nc1nc(NCCn2cnc3ccsc3c2=O)nc(Nc2ncc(Cl)cc2Cl)n1)N[Dy] | BRD4 | 0 |
274,258,503 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | NCc1cc(-c2ccccc2)[nH]n1 | Nc1ccc(N2CCOCC2=O)cc1 | O=C(C[C@H](Nc1nc(NCc2cc(-c3ccccc3)[nH]n2)nc(Nc2ccc(N3CCOCC3=O)cc2)n1)c1ccc(F)cc1)N[Dy] | BRD4 | 0 |
45,677,779 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1Cl | N#Cc1cccnc1N | C[C@@]1(C(=O)N[Dy])CCCN1c1nc(Nc2ccncc2Cl)nc(Nc2ncccc2C#N)n1 | HSA | 0 |
194,504,839 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOCC12CCCC2 | Nc1ccc(N2CCOCC2=O)cc1 | O=C(N[Dy])c1ccc(Nc2nc(NCC3CCOCC34CCCC4)nc(Nc3ccc(N4CCOCC4=O)cc3)n2)nc1 | HSA | 0 |
224,206,352 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nnc1Cl | Cl.NCC1CC12CCOCC2 | O=C(N[Dy])c1sc(Nc2nc(NCC3CC34CCOCC4)nc(Nc3cc(Cl)nnc3Cl)n2)nc1C(F)(F)F | sEH | 0 |
158,755,624 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(NCC[C@@H]2COC[C@H]2O)nc(Nc2cc(Br)c(F)cc2C(=O)N[Dy])n1 | HSA | 0 |
255,166,150 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | COc1c(F)cc(N)cc1F | COC(=O)c1ccnc(N)c1 | COC(=O)c1ccnc(Nc2nc(Nc3cc(F)c(OC)c(F)c3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Br)cc3)n2)c1 | HSA | 0 |
211,138,942 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | Cc1sc(N)c(C#N)c1C | Cc1sc(Nc2nc(Nc3cc(F)c(F)cc3[N+](=O)[O-])nc(Nc3cccc(C(=O)N[Dy])c3C(=O)O)n2)c(C#N)c1C | HSA | 0 |
142,570,443 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | CC(CN)S(C)=O | CC(CNc1nc(Nc2ccc([N+](=O)[O-])cn2)nc(Nc2c(C(=O)N[Dy])cnn2CCO)n1)S(C)=O | BRD4 | 0 |
290,573,789 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCCCCN1CCCC1 | Cc1ccc(CN)c(Cl)n1 | Cc1ccc(CNc2nc(NCCCCN3CCCC3)nc(N3CC[C@@H]3C(=O)N[Dy])n2)c(Cl)n1 | sEH | 0 |
50,201,483 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | Nc1cc[nH]c(=O)n1 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCCS(=O)(=O)N2CC(C)OC(C)C2)nc(Nc2cc[nH]c(=O)n2)n1 | sEH | 0 |
114,285,127 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2[nH]ccc12 | NCc1cc2c(s1)CCSC2 | O=C(N[Dy])[C@@H](Nc1nc(NCc2cc3c(s2)CCSC3)nc(Nc2cccc3[nH]ccc23)n1)C1CCCCC1 | HSA | 0 |
187,275,511 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | Cc1ccc([N+](=O)[O-])c(N)n1 | Cc1ccc([N+](=O)[O-])c(Nc2nc(Nc3ccc(C(=O)N[Dy])c([N+](=O)[O-])c3)nc(Nc3ccc4ncoc4c3)n2)n1 | HSA | 0 |
289,462,973 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CC2(CC2)CO1 | Nc1ccc2nccn2c1 | O=C(N[Dy])[C@H]1CCCCN1c1nc(NCC2CC3(CC3)CO2)nc(Nc2ccc3nccn3c2)n1 | sEH | 0 |
24,893,104 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1ccc(N2CCOCC2)c(F)c1 | Cl.NCc1cc(F)c(Cl)cc1F | CCc1cccc(Nc2nc(NCc3cc(F)c(Cl)cc3F)nc(Nc3ccc(N4CCOCC4)c(F)c3)n2)c1C(=O)N[Dy] | HSA | 0 |
154,879,952 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1C | Nc1nccc(=O)[nH]1 | COC(=O)c1cc(Nc2nc(Nc3nccc(=O)[nH]3)nc(Nc3c(OC(F)(F)F)cccc3C(=O)N[Dy])n2)ccc1C | sEH | 0 |
181,723,751 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1[N+](=O)[O-] | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(Nc4ccc(Br)cc4C(=O)N[Dy])nc(Nc4cc(F)cc(F)c4[N+](=O)[O-])n3)cc2)ccn1 | sEH | 0 |
193,473,982 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCCO1 | Cn1cncc1C(CN)N1CCCC1 | Cn1cncc1C(CNc1nc(NC[C@@H]2CCCO2)nc(Nc2ccc(C(=O)N[Dy])cc2OC(F)(F)F)n1)N1CCCC1 | HSA | 0 |
293,688,746 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOCC(F)F | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(NCCOCC(F)F)nc(N2Cc3ccccc3C[C@@H]2C(=O)N[Dy])n1 | sEH | 0 |
272,709,424 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)cnc1N | Cl.NCCn1cnnn1 | Cc1cc(C#N)cnc1Nc1nc(NCCn2cnnn2)nc(N[C@H](CC(=O)N[Dy])Cc2cccs2)n1 | HSA | 0 |
190,881,432 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | N#Cc1cc(N)ccc1F | COCC1(CNc2nc(Nc3ccc(F)c(C#N)c3)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)CCCCC1 | BRD4 | 0 |
121,484,759 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(C(N)=O)=NO1 | Cl.Cl.NCc1ncccc1F | NC(=O)C1=NOC(CNc2nc(NCc3ncccc3F)nc(N[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)C1 | sEH | 0 |
161,915,381 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc2ccc(F)cc12 | C=C(C)C(=O)NCCN.Cl | C=C(C)C(=O)NCCNc1nc(NCc2noc3ccc(F)cc23)nc(Nc2cc(Br)cnc2C(=O)N[Dy])n1 | sEH | 0 |
172,659,790 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | Cl.NCCn1cnc2sccc2c1=O | O=C(N[Dy])c1cc(Br)c(F)cc1Nc1nc(NCCn2cnc3sccc3c2=O)nc(NCc2nnc(C3CCOC3)[nH]2)n1 | HSA | 0 |
242,061,682 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | COC(=O)c1scnc1N | Nc1cn[nH]c1 | COC(=O)c1scnc1Nc1nc(Nc2cn[nH]c2)nc(Nc2nc(-c3cccc(OCC(=O)N[Dy])c3)cs2)n1 | HSA | 0 |
146,391,698 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | COc1ccccc1OCCCCN | COc1ccccc1OCCCCNc1nc(Nc2nc(-c3ccccc3C)cs2)nc(Nc2c(Cl)cc(F)cc2C(=O)N[Dy])n1 | sEH | 0 |
194,338,156 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Cc1nnc(N)o1 | Cc1nnc(Nc2nc(NCc3c(C)nn(-c4ccccc4C)c3C)nc(Nc3ccc(C(=O)N[Dy])cn3)n2)o1 | HSA | 0 |
253,684,733 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | Cl.NCc1noc2ccc(F)cc12 | O=C(C[C@@H](Cc1ccccc1Cl)Nc1nc(NCc2noc3ccc(F)cc23)nc(Nc2ccc(N3CCOCC3)cc2)n1)N[Dy] | sEH | 0 |
292,237,721 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | Cc1cc(Cl)nc(Cl)c1N | COc1ccc(CNc2nc(Nc3c(C)cc(Cl)nc3Cl)nc(N3C[C@@H](O)C[C@@H]3C(=O)N[Dy])n2)c(C)c1OC | sEH | 0 |
245,285,234 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2cccc(N)c2)CC1 | NCCN1CCCOCC1 | CN1CCN(Cc2cccc(Nc3nc(NCCN4CCCOCC4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(Cl)c(Cl)c4)n3)c2)CC1 | sEH | 0 |
193,660,055 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | Cc1cccc(N)c1Cl | Cc1cccc(Nc2nc(NCc3ccccc3N3CCOCC3)nc(Nc3ccc(C(=O)N[Dy])cc3OC(F)(F)F)n2)c1Cl | sEH | 0 |
56,839,152 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COC(=O)c1ccc(N)cc1OC | COc1cncc(N)c1 | COC(=O)c1ccc(Nc2nc(Nc3cncc(OC)c3)nc(N[C@@H](Cc3ccc(C)cc3)C(=O)N[Dy])n2)cc1OC | BRD4 | 0 |
55,463,290 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | Cc1cc(N)nn1C | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(Nc2cc(C)n(C)n2)nc(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)n1 | HSA | 0 |
191,914,585 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)COCCN.Cl | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(NCCOCC(=O)NC)nc(Nc3ccc(C(=O)N[Dy])cc3O)n2)[nH]1 | HSA | 0 |
210,307,968 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1nnc(CN)s1.Cl | Nc1cc(Br)cn2ccnc12 | CC(C)(C)c1nnc(CNc2nc(Nc3cccc(C(=O)N[Dy])c3C(=O)O)nc(Nc3cc(Br)cn4ccnc34)n2)s1 | BRD4 | 0 |
31,644,816 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | CC(CN)N1CCC1 | Cl.NCc1nc2ccccc2c(=O)[nH]1 | COc1cc(Nc2nc(NCc3nc4ccccc4c(=O)[nH]3)nc(NCC(C)N3CCC3)n2)c(C(=O)N[Dy])c(OC)c1 | BRD4 | 0 |
174,733,493 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | Nc1cc(Cl)nc(Cl)n1 | Cc1ccncc1Nc1nc(Nc2cc(Cl)nc(Cl)n2)nc(Nc2cc(F)cc(F)c2C(=O)N[Dy])n1 | sEH | 0 |
283,662,821 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(S(C)(=O)=O)cc1N | Nc1nc(Cl)c2cn[nH]c2n1 | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(Nc2nc(Cl)c3cn[nH]c3n2)nc(N2[C@H](C(=O)N[Dy])C[C@@H]3CCCC[C@@H]32)n1 | sEH | 0 |
139,861,606 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cccnc1NC(=O)CCN.Cl.Cl | Nc1c2c(cc3c1CCC3)CCC2 | Cc1cccnc1NC(=O)CCNc1nc(Nc2c(C(=O)O)cccc2C(=O)N[Dy])nc(Nc2c3c(cc4c2CCC4)CCC3)n1 | HSA | 0 |
125,547,372 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)c(Cl)c1 | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(Nc3ccc(OC)cc3Cl)nc(N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)[nH]n1 | BRD4 | 0 |
242,735,538 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1cc(F)ccn1 | O=C(COc1cccc(-c2csc(Nc3nc(Nc4cc(F)ccn4)nc(Nc4cc(N5CCNCC5)ccc4[N+](=O)[O-])n3)n2)c1)N[Dy] | BRD4 | 0 |
32,668,325 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Nc1nccnc1Br | CS(=O)(=O)c1cccc(N)c1 | COc1cc(Nc2nc(Nc3cccc(S(C)(=O)=O)c3)nc(Nc3nccnc3Br)n2)c(C(=O)N[Dy])c(OC)c1 | sEH | 0 |
261,539,960 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CCOC1CCN | NCCc1nccc(C2CC2)n1 | CC1(C)CCOC1CCNc1nc(NCCc2nccc(C3CC3)n2)nc(N2CCC[C@H]2CC(=O)N[Dy])n1 | sEH | 0 |
191,170,214 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | CN(CC(F)(F)F)C(=O)CN.Cl | CN(CC(F)(F)F)C(=O)CNc1nc(NCc2cnsc2)nc(Nc2ccc(C(=O)N[Dy])cc2F)n1 | sEH | 0 |
126,904,235 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(Br)n1 | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(NCc3cn(C)nc3Br)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)c(C)o1 | sEH | 0 |
241,947,231 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | CC1CN(c2cc(CN)ccn2)CCO1 | Nc1ccc2nsnc2c1 | CC1CN(c2cc(CNc3nc(Nc4ccc5nsnc5c4)nc(Nc4nc(-c5cccc(OCC(=O)N[Dy])c5)cs4)n3)ccn2)CCO1 | BRD4 | 0 |
207,176,608 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cc(O)c1 | Cc1cc(N)n[nH]1 | COC(=O)c1cc(O)cc(Nc2nc(Nc3cc(C)[nH]n3)nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)n2)c1 | HSA | 0 |
269,435,913 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(=O)oc2cc(N)ccc12 | Cc1ccc(C)c(CN)n1 | Cc1ccc(C)c(CNc2nc(Nc3ccc4c(C)cc(=O)oc4c3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)n1 | BRD4 | 0 |
268,658,913 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | COc1cccc(-c2cc(N)on2)c1 | COc1cccc(-c2cc(Nc3nc(NCc4ccnc(C(N)=O)c4)nc(N[C@H](CC(=O)N[Dy])Cc4ccc(Cl)cc4)n3)on2)c1 | BRD4 | 0 |
229,135,118 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | Nc1nc(-c2ccc(Cl)cc2)cs1 | Cc1cc(C)c(Nc2nc(Nc3nc(-c4ccc(Cl)cc4)cs3)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)c([N+](=O)[O-])c1 | sEH | 0 |
150,877,270 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | Nc1cc2cccnc2c2ncccc12 | Cn1nnc(CNc2nc(Nc3c(F)ccc(Br)c3C(=O)N[Dy])nc(Nc3cc4cccnc4c4ncccc34)n2)c1C(F)F | HSA | 0 |
230,831,881 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | COC1CCC(CCN)CC1 | COC1CCC(CCNc2nc(Nc3ccc4c(c3)CCC4=O)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)CC1 | HSA | 0 |
92,567,947 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | COCOCCCN | COCOCCCNc1nc(Nc2ncc(F)cn2)nc(N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N[Dy])n1 | HSA | 0 |
230,381,874 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | CC(C)c1nc(N)sc1Br | CC(C)c1nc(Nc2nc(NCc3cn4cc(Br)ccc4n3)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)sc1Br | BRD4 | 0 |
51,263,567 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CC(CN)S(N)(=O)=O.Cl | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(NCC(C)S(N)(=O)=O)nc(Nc2c(C)cc(C)cc2C(=O)N[Dy])n1 | sEH | 0 |
168,030,903 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1cc2c(cc1CN)OCO2 | Cn1cc(C(F)F)c(CN)n1 | COc1cc2c(cc1CNc1nc(NCc3nn(C)cc3C(F)F)nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)n1)OCO2 | BRD4 | 0 |
153,254,008 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | CC(C)(C)c1ccc(O)c(N)c1 | CC(C)(C)c1ccc(O)c(Nc2nc(NCC3(CO)CC4C=CC3C4)nc(Nc3c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c3I)n2)c1 | HSA | 0 |
103,751,961 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(C(CN)N2CCOCC2)cc1OC | NCc1ccc(CN2CCCC2=O)cc1 | COc1ccc(C(CNc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)N2CCOCC2)cc1OC | BRD4 | 0 |
158,995,322 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | O=C(N[Dy])c1cc(F)c(Br)cc1Nc1nc(Nc2cncc(Cl)n2)nc(Nc2n[nH]c3c(Cl)cc([N+](=O)[O-])cc23)n1 | sEH | 0 |
191,679,911 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cc1Cl | Cl.NCc1ccsc1C(F)(F)F | O=C(N[Dy])c1ccc(Nc2nc(NCc3ccsc3C(F)(F)F)nc(Nc3cnc(Cl)cc3Cl)n2)c(F)c1 | sEH | 0 |
249,257,909 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nc(Cl)n1 | Cc1cc(N)ncn1 | Cc1cc(Nc2nc(Nc3cc(Cl)nc(Cl)n3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)ncn1 | sEH | 0 |
97,317,746 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cc(F)c1 | Cc1ccc(F)c(N)c1 | Cc1cc(F)cc(Nc2nc(Nc3cc(C)ccc3F)nc(N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)c1 | sEH | 0 |
92,312,833 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | Cc1ccc2cccc(N)c2n1 | Cc1ccc2cccc(Nc3nc(NCc4cc(=O)c(O)co4)nc(N[C@@H](Cc4cc(F)c(F)c(F)c4)C(=O)N[Dy])n3)c2n1 | HSA | 0 |
70,809,635 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1ncncc1Br | CN1C(=O)Cc2cc(CN)ccc21.Cl | CN1C(=O)Cc2cc(CNc3nc(Nc4ncncc4Br)nc(N[C@@H](CC(=O)N[Dy])Cc4cccc(C#N)c4)n3)ccc21 | sEH | 0 |
143,190,389 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCC(=O)Nc1ccncc1 | Nc1nc2c(Br)cccc2s1 | O=C(CCNc1nc(Nc2nc3c(Br)cccc3s2)nc(Nc2c(C(=O)N[Dy])sc3ncccc23)n1)Nc1ccncc1 | sEH | 0 |
31,129,747 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCCc3c[nH]c4cc(Cl)ccc34)nc(Nc3cccc4c(=O)[nH][nH]c(=O)c34)n2)cn1 | HSA | 0 |
87,608,836 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.N=C(N)CCCN | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | N=C(CCCN)Nc1nc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)nc(N[C@@H](C/C=C/c2ccccc2)C(=O)N[Dy])n1 | HSA | 0 |
82,029,411 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSCc1nnc(CN)[nH]1.Cl | NC/C=C/Br | CSCc1nnc(CNc2nc(NC/C=C/Br)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)[nH]1 | BRD4 | 0 |
157,065,772 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1C | Nc1ncnc2[nH]ncc12 | COC(=O)c1ccc(Nc2nc(Nc3cc(Br)c(Cl)cc3C(=O)N[Dy])nc(Nc3ncnc4[nH]ncc34)n2)cc1C | HSA | 0 |
128,742,820 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cccc(N)n1 | Nc1nc2ccccc2s1 | COC(=O)c1cccc(Nc2nc(Nc3nc4ccccc4s3)nc(N[C@H]3C=C[C@@H](C(=O)N[Dy])C3)n2)n1 | HSA | 0 |
21,554,338 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)ccc1F | NCc1cccc2c1OCO2 | CCCCC(Nc1nc(NCc2cccc3c2OCO3)nc(Nc2cc(Cl)ccc2F)n1)C(=O)N[Dy] | HSA | 0 |
204,372,533 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(=O)[nH]c2ccccc12 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(NCc3cc(=O)[nH]c4ccccc34)nc(Nc3ccc([N+](=O)[O-])c(C(=O)N[Dy])c3)n2)nn1 | sEH | 0 |
47,914,839 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc2cccnc12 | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCC2(c3ccc4c(c3)OCO4)CCCCC2)nc(Nc2nccc3cccnc23)n1 | BRD4 | 0 |
49,481,269 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Cc1cc(N)n[nH]1 | Cc1cc(Nc2nc(NCCCc3nc4c(n3Cc3nccn3C)CCCC4)nc(Nc3c(C)cc(Br)cc3C(=O)N[Dy])n2)n[nH]1 | HSA | 0 |
31,971,078 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Cc1cc(N)nnc1Cl | NCCN1CCCOCC1 | COc1cc(Nc2nc(NCCN3CCCOCC3)nc(Nc3cc(C)c(Cl)nn3)n2)c(C(=O)N[Dy])c(OC)c1 | BRD4 | 0 |
261,495,158 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | COC(=O)c1cscc1N.Cl | COC(=O)c1cscc1Nc1nc(Nc2ccc(C(C)(C)C#N)cc2)nc(N2CCC[C@H]2CC(=O)N[Dy])n1 | sEH | 0 |
208,997,650 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1 | Nc1cc(F)cc(F)c1 | O=C(N[Dy])c1c(Br)cccc1Nc1nc(Nc2cc(F)cc(F)c2)nc(Nc2ccc(F)c(Cl)c2)n1 | HSA | 0 |
238,361,051 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Nc1cc(Cl)ccn1 | COC[C@H](CN)OC | COC[C@H](CNc1nc(NCC2(CC(=O)N[Dy])CCCCC2)nc(Nc2cc(Cl)ccn2)n1)OC | sEH | 0 |
98,289,657 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c(Br)cn1 | CS(=O)C1(CN)CCC1 | COc1cc(CNc2nc(NCC3(S(C)=O)CCC3)nc(N[C@@H](Cc3ccc(F)cc3)C(=O)N[Dy])n2)c(Br)cn1 | BRD4 | 0 |
75,627,102 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | COc1ccc(N)cn1 | COc1ccc(Nc2nc(NCCc3nc(-c4ccccc4)c(C)s3)nc(NC3(C(=O)N[Dy])CC3)n2)cn1 | BRD4 | 0 |
237,276,487 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1cc(Cl)cnc1Cl | Nc1cnc(Cl)nc1 | O=C(CC(Nc1nc(Nc2cnc(Cl)nc2)nc(Nc2cc(Cl)cnc2Cl)n1)c1ccc(Br)cc1)N[Dy] | HSA | 0 |
282,726,067 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCOC1 | Cc1nc(CN)oc1C.Cl.Cl | Cc1nc(CNc2nc(NCC3(F)CCOC3)nc(N3CSC[C@H]3C(=O)N[Dy])n2)oc1C | HSA | 0 |
141,270,229 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | Cl.NCc1noc2ccc(F)cc12 | O=C(N[Dy])c1cnn(-c2ccc(F)cc2)c1Nc1nc(NCc2noc3ccc(F)cc23)nc(NCC2(CO)CC3C=CC2C3)n1 | HSA | 0 |
43,376,565 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Nc1ccc(Br)c(F)n1 | NCc1ccc(NC(=O)c2ccco2)cc1 | CSc1ncc(Nc2nc(NCc3ccc(NC(=O)c4ccco4)cc3)nc(Nc3ccc(Br)c(F)n3)n2)c(C(=O)N[Dy])n1 | BRD4 | 0 |
251,591,349 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc(Nc4cn[nH]c4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc([N+](=O)[O-])cc4)n3)cn2)CC1 | BRD4 | 0 |
181,827,975 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | Nc1ccc(-c2ncc[nH]2)cc1 | O=C(N[Dy])c1cc(Br)ccc1Nc1nc(Nc2ccc(-c3ncc[nH]3)cc2)nc(Nc2ccc3ncoc3c2)n1 | BRD4 | 0 |
212,608,815 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccccc2N)CC1 | Cc1cc(CN)c(C)[nH]1 | Cc1cc(CNc2nc(Nc3ccccc3CN3CCN(C)CC3)nc(Nc3cccc(F)c3C(=O)N[Dy])n2)c(C)[nH]1 | BRD4 | 0 |