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 |
|---|---|---|---|---|---|---|
36,618,898 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCc1nc2ccccc2o1 | Nc1c(F)cccc1F | COc1ccc(Nc2nc(NCc3nc4ccccc4o3)nc(Nc3c(F)cccc3F)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
23,007,827 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCSC1CCC1(O)CN | COC(=O)c1cscc1N.Cl | CCSC1CCC1(O)CNc1nc(Nc2cscc2C(=O)OC)nc(Nc2cc(OC)c(C(=O)N[Dy])cc2S(=O)(=O)CC)n1 | sEH | 0 |
264,585,582 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | Nc1cc[nH]n1 | O=C(C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)nc(Nc2cc[nH]n2)n1)N[Dy] | BRD4 | 0 |
57,314,029 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCc1csc(=O)[nH]1 | COc1ccc(N)cc1[N+](=O)[O-] | COc1ccc(Nc2nc(NCc3csc(=O)[nH]3)nc(N[C@@H](Cc3ccc(C)cc3)C(=O)N[Dy])n2)cc1[N+](=O)[O-] | HSA | 0 |
237,684,508 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | COC(=O)c1cc(N)ccc1F | COCCNC(=O)CN.Cl | COCCNC(=O)CNc1nc(NCC2(CC(=O)N[Dy])CCCCC2)nc(Nc2ccc(F)c(C(=O)OC)c2)n1 | HSA | 0 |
136,620,231 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cc1ncccc1N | Nc1nc2cc(Br)ccn2n1 | Cc1ncccc1Nc1nc(Nc2nc3cc(Br)ccn3n2)nc(Nc2c(C(=O)N[Dy])cc(Cl)c(Br)c2F)n1 | BRD4 | 0 |
151,461,189 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | CN(CC(F)(F)F)C(=O)CN.Cl | CN(CC(F)(F)F)C(=O)CNc1nc(Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)nc(Nc2c(F)cccc2C(=O)N[Dy])n1 | BRD4 | 0 |
261,645,267 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1C | CN(C)c1cccnc1CN | COC(=O)c1cc(Nc2nc(NCc3ncccc3N(C)C)nc(N3CCC[C@H]3CC(=O)N[Dy])n2)ccc1C | BRD4 | 0 |
274,356,670 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Nc1ccc(Cl)nc1 | Nc1cnc(Cl)c(Cl)c1 | O=C(C[C@H](Nc1nc(Nc2ccc(Cl)nc2)nc(Nc2cnc(Cl)c(Cl)c2)n1)c1ccc(F)cc1)N[Dy] | HSA | 0 |
281,568,317 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | COc1cc(C)c(N)cn1 | COc1cc(C)c(Nc2nc(NCCn3cnc4ccsc4c3=O)nc(N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[Dy])n2)cn1 | sEH | 0 |
63,808,422 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCCOC1CCS(=O)(=O)C1 | Nc1cc[nH]n1 | N#Cc1ccc(C[C@@H](CC(=O)N[Dy])Nc2nc(NCCOC3CCS(=O)(=O)C3)nc(Nc3cc[nH]n3)n2)cc1 | BRD4 | 0 |
29,958,572 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NCc1ccncc1 | Cc1cscc1CN | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCC(=O)NCc2ccncc2)nc(NCc2cscc2C)n1 | sEH | 0 |
94,228,457 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NC1CCC(=O)CC1 | Cc1cccc(N)c1Cl | Cc1cccc(Nc2nc(NC3CCC(=O)CC3)nc(N[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)c1Cl | sEH | 0 |
191,418,824 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)N1CCN(c2ccccn2)CC1 | Cc1nc(N)ccc1Cl | Cc1nc(Nc2nc(NCCC(=O)N3CCN(c4ccccn4)CC3)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)ccc1Cl | sEH | 0 |
192,673,278 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCCC2=O)cc1 | CN(C)c1cccnc1CN | CN(C)c1cccnc1CNc1nc(Nc2ccc(N3CCCC3=O)cc2)nc(Nc2ccc(C(=O)N[Dy])cc2O)n1 | BRD4 | 0 |
101,293,850 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc(-c2cccnc2)n1 | NC/C=C/Br | O=C(N[Dy])[C@H](Cc1ccc(I)cc1)Nc1nc(NC/C=C/Br)nc(Nc2nccc(-c3cccnc3)n2)n1 | sEH | 0 |
63,629,347 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cc1ncccc1N | COc1ccc(N)c(Cl)c1 | COc1ccc(Nc2nc(Nc3cccnc3C)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)c(Cl)c1 | HSA | 0 |
21,602,323 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(F)c(C(F)(F)F)c1 | CCSc1ccc(CN)cc1 | CCCCC(Nc1nc(NCc2ccc(SCC)cc2)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1)C(=O)N[Dy] | HSA | 0 |
178,862,867 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cccc(N)n1 | Cc1cccc(CCCN)n1 | COC(=O)c1cccc(Nc2nc(NCCCc3cccc(C)n3)nc(Nc3cc4ccccc4cc3C(=O)N[Dy])n2)n1 | sEH | 0 |
29,153,689 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1OC(F)F | Nc1cc(=O)[nH]c(=S)[nH]1 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NCc2cccnc2OC(F)F)nc(Nc2cc(=O)[nH]c(=S)[nH]2)n1 | HSA | 0 |
130,792,369 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | NCC1(Cc2ccccc2)CC1 | CC(CNc1nc(NCC2(Cc3ccccc3)CC2)nc(N[C@H]2CC[C@@H](C(=O)N[Dy])C2)n1)S(N)(=O)=O | HSA | 0 |
246,682,009 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(C(N)=O)C1 | COc1ccnc(N)n1 | COc1ccnc(Nc2nc(NCC3CCN(C(N)=O)C3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)n1 | HSA | 0 |
28,391,030 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(O)CCN | Cc1nncn1CCCN.Cl | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NCCCn2cnnc2C)nc(NCCC(C)O)n1 | sEH | 0 |
44,991,441 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | NCC1(CO)CC2C=CC1C2 | CSc1ccc(CNc2nc(NCC3(CO)CC4C=CC3C4)nc(N3CCC[C@@]3(C)C(=O)N[Dy])n2)cc1C#N | BRD4 | 0 |
60,377,058 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | COc1ccncc1CN | COc1ccncc1CNc1nc(NCCCc2nc3c(n2Cc2nccn2C)CCCC3)nc(Nc2cccc(C)c2C(=O)N[Dy])n1 | BRD4 | 0 |
291,518,803 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | Nc1n[nH]c2c(F)c(F)ccc12 | O=C(N[Dy])[C@H]1COCCN1c1nc(NCCc2cc(Br)c(Br)s2)nc(Nc2n[nH]c3c(F)c(F)ccc23)n1 | HSA | 0 |
254,713,476 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | CSC1(CN)CCOCC1.Cl | CSC1(CNc2nc(Nc3cc(F)c(F)cc3[N+](=O)[O-])nc(N[C@@H](CC(=O)N[Dy])Cc3cccs3)n2)CCOCC1 | BRD4 | 0 |
159,615,921 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(OCCO)CCS(=O)(=O)C1 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | CS(=O)(=O)Nc1ccc(-c2csc(Nc3nc(NCC4(OCCO)CCS(=O)(=O)C4)nc(Nc4cc(Br)cc(C(=O)N[Dy])c4)n3)n2)cc1 | BRD4 | 0 |
12,115,894 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCSCCN.Cl | COC(=O)c1cscc1N.Cl | CCSCCNc1nc(Nc2cscc2C(=O)OC)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | HSA | 0 |
157,386,092 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | COC1(CN)CCC1 | COC1(CNc2nc(NCc3cn4cc(Br)ccc4n3)nc(Nc3cc(Br)c(Cl)cc3C(=O)N[Dy])n2)CCC1 | sEH | 0 |
74,538,989 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | Nc1cncc(F)c1 | Cc1sc(CCNc2nc(Nc3cncc(F)c3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)nc1-c1ccccc1 | sEH | 0 |
170,065,603 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(SC)nc1N | NCC1CCN(c2ccncc2)CC1 | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCC2CCN(c3ccncc3)CC2)nc(Nc2cc(Cl)nc(C(=O)N[Dy])c2Cl)n1 | HSA | 0 |
28,286,206 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1ncc(Cl)c(Cl)n1 | COc1ccc(C)nc1CN.Cl.Cl | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCc3nc(C)ccc3OC)nc(Nc3ncc(Cl)c(Cl)n3)n2)c1 | HSA | 0 |
61,347,336 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1F | NCC1CCC2CC2C1 | Cc1ccccc1[C@@H](CC(=O)N[Dy])Nc1nc(NCC2CCC3CC3C2)nc(Nc2cccc(F)c2C)n1 | BRD4 | 0 |
265,212,337 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCC(=O)Nc1ccncc1 | NCc1cn2cc(Cl)ccc2n1 | O=C(C[C@H](Cc1ccc(Br)cc1)Nc1nc(NCCC(=O)Nc2ccncc2)nc(NCc2cn3cc(Cl)ccc3n2)n1)N[Dy] | HSA | 0 |
214,521,746 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCCC2)c1 | CCSC1CCC1(O)CN | CCSC1CCC1(O)CNc1nc(Nc2cccc(N3CCCC3)c2)nc(Nc2cccc(I)c2C(=O)N[Dy])n1 | sEH | 0 |
218,397,939 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc[n+]([O-])c1 | Nc1ccc(N2CCOCC2)cn1 | O=C(N[Dy])c1cc(Nc2nc(NCc3ccc[n+]([O-])c3)nc(Nc3ccc(N4CCOCC4)cn3)n2)ccn1 | BRD4 | 0 |
13,607,953 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.N#CC1(NC(=O)CN)CC1 | Cl.Cl.NCCc1nc2c(s1)COCC2 | CC(C)(C)OC(=O)CCC(Nc1nc(NCCc2nc3c(s2)COCC3)nc(NCC(=O)NC2(C#N)CC2)n1)C(=O)N[Dy] | HSA | 0 |
130,082,443 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ncccc1N | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | Cc1ncccc1Nc1nc(NCC2(c3ccc(Cl)cc3Cl)CCCC2)nc(N[C@H]2CCC[C@@H]2C(=O)N[Dy])n1 | HSA | 0 |
189,836,013 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1Cl.Cl | NCC1CSCCN1Cc1ccccc1 | COc1ccc(Nc2nc(NCC3CSCCN3Cc3ccccc3)nc(Nc3ccc(C(=O)N[Dy])cc3Cl)n2)cc1Cl | BRD4 | 0 |
30,723,851 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | COC1CCC(CCN)CC1 | Nc1ncnc2[nH]ncc12 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCCC3CCC(OC)CC3)nc(Nc3ncnc4[nH]ncc34)n2)cn1 | sEH | 0 |
288,731,980 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)Nc1cccc(N)n1 | Nc1ccc(Cl)c(C(F)(F)F)c1 | CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(C(F)(F)F)c3)nc(N3CCCC[C@@H]3C(=O)N[Dy])n2)n1 | HSA | 0 |
23,011,659 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCn1cc2cc(N)ccc2n1 | CN1CCN(C(=O)CCN)CC1 | CCn1cc2cc(Nc3nc(NCCC(=O)N4CCN(C)CC4)nc(Nc4cc(OC)c(C(=O)N[Dy])cc4S(=O)(=O)CC)n3)ccc2n1 | BRD4 | 0 |
103,123,300 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccnc(N)c1 | CC1(F)CCN(CCN)C1.Cl.Cl | CC1(F)CCN(CCNc2nc(Nc3cc(C#N)ccn3)nc(N[C@@H](Cc3ccccc3F)C(=O)N[Dy])n2)C1 | HSA | 0 |
67,623,057 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CC1(CCCCN)OCCO1 | COc1ccc(Cl)c(N)c1.Cl | COc1ccc(Cl)c(Nc2nc(NCCCCC3(C)OCCO3)nc(Nc3ccc(C#N)cc3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
10,751,037 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2[nH]c(=O)[nH]c2c1 | Cl.Cl.NCCn1cc(C2CC2)nn1 | C=CC[C@H](Nc1nc(NCCn2cc(C3CC3)nn2)nc(Nc2ccc3[nH]c(=O)[nH]c3c2)n1)C(=O)N[Dy] | BRD4 | 0 |
293,968,632 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cn1 | NCc1cn2cccc(F)c2n1 | O=C(N[Dy])[C@H]1Cc2ccccc2CN1c1nc(NCc2cn3cccc(F)c3n2)nc(Nc2ccc(Cl)cn2)n1 | BRD4 | 0 |
22,056,494 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | COc1ccc(N)cc1[N+](=O)[O-] | Cl.Cl.NCCc1nc2c(s1)COCC2 | CCOc1cc(Nc2nc(NCCc3nc4c(s3)COCC4)nc(Nc3ccc(OC)c([N+](=O)[O-])c3)n2)c(Cl)cc1C(=O)N[Dy] | sEH | 0 |
206,224,498 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1ccc(N)cc1 | Nc1ncnc2c1ncn2C1CCCCO1 | CS(=O)(=O)c1ccc(Nc2nc(Nc3ccc4cc(C(=O)N[Dy])ccc4c3)nc(Nc3ncnc4c3ncn4C3CCCCO3)n2)cc1 | HSA | 0 |
80,065,385 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | Cl.N#CC1(NC(=O)CN)CC1 | Br.Br.NCC1CCCN1c1cccnn1 | N#CC1(NC(=O)CNc2nc(NCC3CCCN3c3cccnn3)nc(NC3(C(=O)N[Dy])CCOCC3)n2)CC1 | sEH | 0 |
88,419,399 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Cl.NCC1CCCC2(CCC2)C1O | COC(=O)c1cc(Nc2nc(NCC3CCCC4(CCC4)C3O)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)ccc1F | BRD4 | 0 |
281,633,883 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCCCC1 | COC(CN)C1CCCOC1 | COC(CNc1nc(NCC2(F)CCCCC2)nc(N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[Dy])n1)C1CCCOC1 | BRD4 | 0 |
117,352,100 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | Cl.Cl.NCc1nc2c(s1)CCC2 | O=C(N[Dy])[C@@H](CCC1CCCCC1)Nc1nc(NCCc2coc3ccccc23)nc(NCc2nc3c(s2)CCC3)n1 | sEH | 0 |
89,211,215 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncccc2c1 | Nc1nc2c(s1)CCCC2 | O=C(N[Dy])[C@H](CC1CC1)Nc1nc(Nc2ccc3ncccc3c2)nc(Nc2nc3c(s2)CCCC3)n1 | sEH | 0 |
147,428,074 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ccc1N | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3ccc(F)cc3C)nc(Nc3c(Cl)cccc3C(=O)N[Dy])n2)cc1 | HSA | 0 |
100,699,108 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | Cc1cc(CNc2nc(NCC=Cc3cccnc3)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)ccc1Oc1ccc(Cl)cc1Cl | HSA | 0 |
205,407,599 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | O=C(N[Dy])c1cc([N+](=O)[O-])ccc1Nc1nc(NCC=C(Cl)Cl)nc(Nc2cc(Cl)nc(Cl)c2[N+](=O)[O-])n1 | sEH | 0 |
85,554,331 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1OCCc2ccsc21 | Cl.NC1CCC(=O)CC1 | O=C1CCC(Nc2nc(NCC3OCCc4ccsc43)nc(N[C@@H](C(=O)N[Dy])C3CCCC3)n2)CC1 | HSA | 0 |
142,618,272 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | CC(=O)Nc1cccc(N)n1 | CC(=O)Nc1cccc(Nc2nc(Nc3cccc4cnccc34)nc(Nc3c(C(=O)N[Dy])cnn3CCO)n2)n1 | BRD4 | 0 |
210,376,982 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | CCOC(=O)c1cnc(Nc2nc(NCC(=O)NCCN3CCOCC3)nc(Nc3cccc(C(=O)N[Dy])c3C(=O)O)n2)cn1 | sEH | 0 |
256,826,039 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | NCc1cc(-c2ccccc2)[nH]n1 | Cl.NCC1CC(C(N)=O)=NO1 | NC(=O)C1=NOC(CNc2nc(NCc3cc(-c4ccccc4)[nH]n3)nc(N[C@H](CC(=O)N[Dy])c3ccc(C(F)(F)F)cc3)n2)C1 | sEH | 0 |
135,205,910 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(CN)CN(C)C | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | CCOC(CNc1nc(NCCOc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)n2)nc(Nc2c(Br)cccc2C(=O)N[Dy])n1)CN(C)C | sEH | 0 |
22,697,451 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Nc1ccc(F)cc1CO | CC1(CN)CCC2(CC1)OCCO2 | CCOc1cc(Nc2nc(NCC3(C)CCC4(CC3)OCCO4)nc(Nc3ccc(F)cc3CO)n2)c(Cl)cc1C(=O)N[Dy] | BRD4 | 0 |
37,502,824 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cl.NCC(=O)Nc1nccs1 | NCC1CCC(C(F)F)CC1 | COc1ccc([C@H](Nc2nc(NCC(=O)Nc3nccs3)nc(NCC3CCC(C(F)F)CC3)n2)C(=O)N[Dy])cc1 | HSA | 0 |
178,721,621 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)NC(=O)NCCN.Cl.Cl | Cc1cc(CN)c(C)[nH]1 | Cc1cc(CNc2nc(NCCNC(=O)NC(C)C)nc(Nc3cc4ccccc4cc3C(=O)N[Dy])n2)c(C)[nH]1 | sEH | 0 |
243,541,904 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | Cc1ccc(C#N)cc1N | Cc1ccc(C#N)cc1Nc1nc(NCCCCN2C(=O)c3ccccc3C2=O)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | sEH | 0 |
134,552,742 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCOC1 | CN1C(=O)Cc2cc(CN)ccc21.Cl | CN1C(=O)Cc2cc(CNc3nc(NCC4(F)CCOC4)nc(Nc4c(Br)cc(F)cc4C(=O)N[Dy])n3)ccc21 | BRD4 | 0 |
104,985,913 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc2cccc(N)c2n1 | COC(=O)c1cc(OC)c(OC)cc1N | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(Nc2cccc3ccc(C)nc23)nc(N[C@@H](Cc2ccco2)C(=O)N[Dy])n1 | HSA | 0 |
270,128,292 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | N#Cc1cc(N)ccc1F | N#Cc1cc(Nc2nc(Nc3nc(-c4ccc(F)cc4)cs3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)ccc1F | BRD4 | 0 |
38,258,565 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCS(=O)(=O)N1CC(CN)C1.Cl | Cc1cc(CN)c(C)[nH]1 | CCS(=O)(=O)N1CC(CNc2nc(NCc3cc(C)[nH]c3C)nc(Nc3c(OC)cccc3C(=O)N[Dy])n2)C1 | BRD4 | 0 |
206,298,455 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | NCC1CCC2CC2C1 | Cc1cc([N+](=O)[O-])c(Nc2nc(NCC3CCC4CC4C3)nc(Nc3ccc4cc(C(=O)N[Dy])ccc4c3)n2)cc1Cl | sEH | 0 |
44,348,316 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCCCN1CCCC1 | C#CCOc1cccc(CN)c1.Cl | C#CCOc1cccc(CNc2nc(NCCCCN3CCCC3)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc3ccccc3)n2)c1 | BRD4 | 0 |
284,639,219 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccnc(N)n1 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(Nc3nccc(OC)n3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)n[nH]1 | sEH | 0 |
39,822,310 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.NCCC[C@@H]1NC(=O)NC1=O | CC(C)NC(=O)NCCN.Cl.Cl | COc1cccc(Nc2nc(NCCC[C@@H]3NC(=O)NC3=O)nc(NCCNC(=O)NC(C)C)n2)c1C(=O)N[Dy] | HSA | 0 |
35,132,434 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | COc1ccc(N)cn1 | COc1cc(Br)ccc1N | COc1ccc(Nc2nc(Nc3ccc(Br)cc3OC)nc(N[C@@H](Cc3ccc(OC)c(OC)c3)C(=O)N[Dy])n2)cn1 | HSA | 0 |
263,740,942 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | CCC(CC)(CNc1nc(NCC2(c3ccc4c(c3)OCO4)CCCCC2)nc(N[C@H](CC(=O)N[Dy])Cc2c(F)c(F)c(F)c(F)c2F)n1)OC | HSA | 0 |
40,909,704 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCOc1cccc(F)c1 | CS(=O)(=O)c1ccc(N)cc1F | COc1nccc(C(=O)N[Dy])c1Nc1nc(NCCCOc2cccc(F)c2)nc(Nc2ccc(S(C)(=O)=O)c(F)c2)n1 | BRD4 | 0 |
27,657,321 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cc1cnc(Cl)cc1N | Cl.NCCNC(=O)c1ccccc1F | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCCNC(=O)c3ccccc3F)nc(Nc3cc(Cl)ncc3C)n2)c1 | BRD4 | 0 |
114,596,501 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCOC1 | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | COC(CNc1nc(NCc2ccc(N3CCOCC3)cc2C(F)(F)F)nc(N[C@H](C(=O)N[Dy])c2ccsc2)n1)C1CCOC1 | sEH | 0 |
139,523,094 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | Cl.Cl.NCCC(=O)Nc1ccncc1 | CC1(CCCCNc2nc(NCCC(=O)Nc3ccncc3)nc(Nc3c(C(=O)O)cccc3C(=O)N[Dy])n2)OCCO1 | BRD4 | 0 |
103,839,106 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)cnc1N | Cl.NCc1nnc2c(=O)[nH]ccn12 | Cc1cc(C#N)cnc1Nc1nc(NCc2nnc3c(=O)[nH]ccn23)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | HSA | 0 |
238,449,884 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Nc1ccc2[nH]c(=O)[nH]c2c1 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(NCC2(CC(=O)N[Dy])CCCCC2)nc(Nc2ccc3[nH]c(=O)[nH]c3c2)n1 | sEH | 0 |
202,155,230 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCOc1cccc(F)c1 | Cc1ncccc1N | Cc1ncccc1Nc1nc(NCCCOc2cccc(F)c2)nc(Nc2ccc(F)cc2C(=O)N[Dy])n1 | sEH | 0 |
241,705,250 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | CN1C(=O)Cc2cc(CN)ccc21.Cl | CN1C(=O)Cc2cc(CNc3nc(Nc4ccc(OC(F)(F)F)c(Cl)c4)nc(N4CCC[C@@H]4COCC(=O)N[Dy])n3)ccc21 | sEH | 0 |
8,306,478 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Nc1ccc2cccnc2c1 | Nc1n[nH]c2cc(Cl)ccc12 | C=CCC[C@@H](Nc1nc(Nc2ccc3cccnc3c2)nc(Nc2n[nH]c3cc(Cl)ccc23)n1)C(=O)N[Dy] | BRD4 | 0 |
33,686,067 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Nc1cccnc1[N+](=O)[O-] | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(Nc2cc(OC)c(OC)cc2C(=O)N[Dy])nc(Nc2cccnc2[N+](=O)[O-])n1 | BRD4 | 0 |
12,589,595 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(NCCN3C(=O)c4ccccc4S3(=O)=O)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n2)n[nH]1 | sEH | 0 |
156,663,215 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1[N+](=O)[O-] | Cl.NCc1cscc1C(F)(F)F | O=C(N[Dy])c1ccc(-n2cccn2)cc1Nc1nc(NCc2cscc2C(F)(F)F)nc(Nc2cc(F)cc(F)c2[N+](=O)[O-])n1 | sEH | 0 |
118,813,897 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CN)C(C)(C)O1 | Cl.NCC1CC12CCOCC2 | CC1(C)CC(CNc2nc(NCC3CC34CCOCC4)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)C(C)(C)O1 | HSA | 0 |
60,113,193 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | COC(=O)c1cnc(N)cn1 | COc1c(N)ncnc1Cl | COC(=O)c1cnc(Nc2nc(Nc3cccc(C)c3C(=O)N[Dy])nc(Nc3ncnc(Cl)c3OC)n2)cn1 | BRD4 | 0 |
164,404,055 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(OC(F)F)c1 | Nc1cc(CO)ccn1 | O=C(N[Dy])c1ccc(Br)c(Nc2nc(Nc3cccc(OC(F)F)c3)nc(Nc3cc(CO)ccn3)n2)c1 | sEH | 0 |
78,359,320 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | Cc1nnc(N)o1 | Cc1nnc(Nc2nc(Nc3cccnc3[N+](=O)[O-])nc(NC3(C(=O)N[Dy])CCCC3)n2)o1 | HSA | 0 |
154,145,563 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | Cl.NCCN1CCCS1(=O)=O | Cn1nnc(CNc2nc(NCCN3CCCS3(=O)=O)nc(Nc3c(I)cccc3C(=O)N[Dy])n2)c1C(F)F | HSA | 0 |
85,611,335 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(=O)[nH]c2ccccc12 | CS(=O)(=O)CC1(CN)CCOCC1.Cl | CS(=O)(=O)CC1(CNc2nc(NCc3cc(=O)[nH]c4ccccc34)nc(N[C@@H](C(=O)N[Dy])C3CCCC3)n2)CCOCC1 | sEH | 0 |
282,958,502 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | Nc1nccc(=O)[nH]1 | O=C(N[Dy])[C@@H]1CSCN1c1nc(NCC[C@@H]2COC[C@H]2O)nc(Nc2nccc(=O)[nH]2)n1 | sEH | 0 |
81,225,228 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | CN1CCN(c2ccc(N)cc2F)CC1 | CN1CCN(c2ccc(Nc3nc(NCCN4C(=O)c5ccccc5S4(=O)=O)nc(NC4(C(=O)N[Dy])CCc5ccccc54)n3)cc2F)CC1 | BRD4 | 0 |
271,191,161 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | COc1cncc(N)c1 | COc1cncc(Nc2nc(Nc3cccnc3[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)c1 | sEH | 0 |
233,918,360 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | NCCCCN1CCCC1 | COC(=O)c1cc(N)cs1 | COC(=O)c1cc(Nc2nc(NCCCCN3CCCC3)nc(N3CCC(C(=O)N[Dy])C3)n2)cs1 | sEH | 0 |
81,375,369 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | NCC1CCCCC(F)(F)C1 | Nc1ccc2c(c1)CC(=O)N2 | O=C1Cc2cc(Nc3nc(NCC4CCCCC(F)(F)C4)nc(NC4(C(=O)N[Dy])CCc5ccccc54)n3)ccc2N1 | BRD4 | 0 |
7,502,430 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)oc1ccccc12 | Cc1cc(Cl)ncc1N | C=CCC(Nc1nc(Nc2ccc3c(c2)oc2ccccc23)nc(Nc2cnc(Cl)cc2C)n1)C(=O)N[Dy] | BRD4 | 0 |
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