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 |
|---|---|---|---|---|---|---|
242,946,292 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | C#CCOc1ccc(CN)cc1.Cl | Cl.NCCS(=O)(=O)C1CCOCC1 | C#CCOc1ccc(CNc2nc(NCCS(=O)(=O)C3CCOCC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)cc1 | HSA | 0 |
274,732,983 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | COC(=O)c1ccc(N)cc1OC | Nc1cc(N2CCCC2)ccn1 | COC(=O)c1ccc(Nc2nc(Nc3cc(N4CCCC4)ccn3)nc(N[C@@H](CC(=O)N[Dy])c3cccc(Cl)c3Cl)n2)cc1OC | BRD4 | 0 |
114,443,842 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | NCCS(=O)Cc1ccccc1 | CC(CNc1nc(NCCS(=O)Cc2ccccc2)nc(N[C@H](C(=O)N[Dy])c2ccsc2)n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | HSA | 0 |
60,801,714 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1ccc(-c2ccccc2)cn1 | N#Cc1ccc(N)cc1 | Cc1cccc(Nc2nc(Nc3ccc(C#N)cc3)nc(Nc3ccc(-c4ccccc4)cn3)n2)c1C(=O)N[Dy] | BRD4 | 0 |
94,476,216 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | Cl.NCc1cocn1 | O=C(N[Dy])[C@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCCc2coc3ccccc23)nc(NCc2cocn2)n1 | BRD4 | 0 |
212,716,184 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1Cl.Cl | Nc1ccc2c(c1)CC(=O)N2 | COc1ccc(Nc2nc(Nc3ccc4c(c3)CC(=O)N4)nc(Nc3cccc(F)c3C(=O)N[Dy])n2)cc1Cl | sEH | 0 |
189,439,972 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Cc1cc(O)ccc1N | Cc1cc(O)ccc1Nc1nc(Nc2ccc3c(c2)CNCC3)nc(Nc2ccc(C(=O)N[Dy])cc2C(F)(F)F)n1 | HSA | 0 |
79,265,733 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccn1 | COCc1ccc(N)cc1 | COCc1ccc(Nc2nc(NCc3ccccn3)nc(NC3(C(=O)N[Dy])CCCCC3)n2)cc1 | BRD4 | 0 |
107,945,277 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | CC1CC(CN)C(C)O1 | CCC(CNc1nc(NCC2CC(C)OC2C)nc(N[C@@H](Cc2csc3ccccc23)C(=O)N[Dy])n1)Oc1ccccc1C | BRD4 | 0 |
10,288,058 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCCn1cccnc1=O | COc1cncc(N)n1 | C=CC[C@H](Nc1nc(NCCn2cccnc2=O)nc(Nc2cncc(OC)n2)n1)C(=O)N[Dy] | sEH | 0 |
30,155,809 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCCC1 | Cc1nn(C)c2ncc(CN)cc12.Cl | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCc2cnc3c(c2)c(C)nn3C)nc(NCC2(O)CCCC2)n1 | HSA | 0 |
294,004,458 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(O)cn1 | Nc1ccc(OC(F)F)cc1 | O=C(N[Dy])[C@H]1Cc2ccccc2CN1c1nc(Nc2ccc(OC(F)F)cc2)nc(Nc2ccc(O)cn2)n1 | BRD4 | 0 |
282,765,340 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCF | CSc1ccc(CN)o1.Cl | CSc1ccc(CNc2nc(NCCCCF)nc(N3CSC[C@H]3C(=O)N[Dy])n2)o1 | HSA | 0 |
154,445,748 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccncn1 | Cl.NCCC(=O)NCc1ccccc1 | O=C(CCNc1nc(NCc2ccncn2)nc(Nc2c(I)cccc2C(=O)N[Dy])n1)NCc1ccccc1 | BRD4 | 0 |
50,990,660 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCCC2)ccn1 | Nc1cc(=O)[nH]c(=O)[nH]1 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(Nc2cc(N3CCCC3)ccn2)nc(Nc2cc(=O)[nH]c(=O)[nH]2)n1 | sEH | 0 |
255,025,768 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CCC(C)(O)CCN | Cl.NCc1cccc2cc[nH]c12 | CCC(C)(O)CCNc1nc(NCc2cccc3cc[nH]c23)nc(N[C@H](CC(=O)N[Dy])c2ccc(Br)cc2)n1 | HSA | 0 |
241,977,245 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | CCOCCCN | COC(=O)c1cc(Cl)ccc1N | CCOCCCNc1nc(Nc2nc(-c3cccc(OCC(=O)N[Dy])c3)cs2)nc(Nc2ccc(Cl)cc2C(=O)OC)n1 | sEH | 0 |
106,187,092 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | CC(C)(C)c1cc(N)n[nH]1 | CC(C)(C)c1cc(Nc2nc(NCc3nc4c(F)c(F)ccc4[nH]3)nc(N[C@@H](Cc3cccs3)C(=O)N[Dy])n2)n[nH]1 | HSA | 0 |
186,617,722 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | CS(=O)CC(O)CN.Cl | NCc1cnc(-c2ccccc2)o1 | CS(=O)CC(O)CNc1nc(NCc2cnc(-c3ccccc3)o2)nc(Nc2ccc(C(=O)N[Dy])c([N+](=O)[O-])c2)n1 | HSA | 0 |
203,095,258 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | C=CCSCCN | C=CCSCCNc1nc(NCCc2nc(-c3ccccc3)c(C)s2)nc(Nc2ccc(I)cc2C(=O)N[Dy])n1 | HSA | 0 |
51,483,203 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COc1cccc(-c2cc(N)on2)c1 | NCc1cccc(C(=O)N2CCCC2)c1 | COc1cccc(-c2cc(Nc3nc(NCc4cccc(C(=O)N5CCCC5)c4)nc(Nc4c(C)cc(C)cc4C(=O)N[Dy])n3)on2)c1 | sEH | 0 |
217,107,181 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | NCc1cc(C(F)F)on1 | COc1nc(Cl)ncc1Nc1nc(NCc2cc(C(F)F)on2)nc(Nc2cccnc2C(=O)N[Dy])n1 | HSA | 0 |
185,594,923 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)cc(C)c1N | Nc1nc(Cl)ncc1Cl | Cc1cc(O)cc(C)c1Nc1nc(Nc2ccc(C(=O)N[Dy])c(F)c2)nc(Nc2nc(Cl)ncc2Cl)n1 | HSA | 0 |
198,815,655 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(=O)[nH]c1=O | Cn1c(=O)cc(N)[nH]c1=O | Cn1cc(CNc2nc(Nc3cc(=O)n(C)c(=O)[nH]3)nc(Nc3ccc(Cl)cc3C(=O)N[Dy])n2)c(=O)[nH]c1=O | BRD4 | 0 |
204,384,286 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | C=CCOCCCN | C=CCOCCCNc1nc(NCc2ccnc(C(N)=O)c2)nc(Nc2ccc([N+](=O)[O-])c(C(=O)N[Dy])c2)n1 | HSA | 0 |
30,779,908 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | COc1ccc(OC)c(N)c1 | Nc1n[nH]c2cc(F)ccc12 | COc1ccc(OC)c(Nc2nc(Nc3cnc(OC)cc3C(=O)N[Dy])nc(Nc3n[nH]c4cc(F)ccc34)n2)c1 | HSA | 0 |
106,813,674 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)N1CCC1 | Cc1cnc(CN)s1 | Cc1cnc(CNc2nc(NCC(C)N3CCC3)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)s1 | BRD4 | 0 |
169,763,965 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cc1F | NCCc1ncc(Br)s1 | O=C(N[Dy])c1ccc(Cl)cc1Nc1nc(NCCc2ncc(Br)s2)nc(Nc2ccc(Cl)cc2F)n1 | HSA | 0 |
74,792,466 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1F | Nc1ccc2nccnc2c1Br | N#Cc1cc(Nc2nc(Nc3ccc4nccnc4c3Br)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)ccc1F | BRD4 | 0 |
114,720,597 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1Br | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(Nc3cccc(Br)c3C)nc(N[C@H](C(=O)N[Dy])c3ccsc3)n2)c1 | BRD4 | 0 |
242,631,534 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | NCCCCN1CCCC1 | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | O=C(COc1cccc(-c2csc(Nc3nc(NCCCCN4CCCC4)nc(Nc4nc5cc([N+](=O)[O-])ccc5[nH]4)n3)n2)c1)N[Dy] | BRD4 | 0 |
188,904,248 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)nc1N | CN1CCN(Cc2ccccc2N)CC1 | Cc1cnc(Cl)nc1Nc1nc(Nc2ccccc2CN2CCN(C)CC2)nc(Nc2ccc(C(=O)N[Dy])cc2C(F)(F)F)n1 | sEH | 0 |
108,389,698 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.N#Cc1ccc(CN)nc1 | Cc1ccc(CN)nc1C.Cl.Cl | Cc1ccc(CNc2nc(NCc3ccc(C#N)cn3)nc(N[C@@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)nc1C | HSA | 0 |
277,583,674 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)cnc1Cl | Cc1nnsc1CN | Cc1nnsc1CNc1nc(Nc2cc(Cl)cnc2Cl)nc(N2Cc3ccccc3C[C@@H]2CC(=O)N[Dy])n1 | HSA | 0 |
67,107,942 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCc1ccc[nH]1 | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(NCc3ccc[nH]3)nc(N[C@@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)sc1C | BRD4 | 0 |
151,536,847 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ccc(O)c(N)c1 | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | CCOC(=O)c1ccc(O)c(Nc2nc(Nc3cc(Cl)nc(Cl)c3[N+](=O)[O-])nc(Nc3c(F)cccc3C(=O)N[Dy])n2)c1 | HSA | 0 |
110,331,367 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | COc1ncc(N)cc1C(F)(F)F | NCc1ccc(CN2CCCC2=O)cc1 | COc1ncc(Nc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(N[C@@H]3CC[C@H](C(=O)N[Dy])C3)n2)cc1C(F)(F)F | HSA | 0 |
209,496,692 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CS(=O)CC(O)CN.Cl | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(NCC(O)CS(C)=O)nc(Nc2cccc(C(=O)N[Dy])c2)n1 | sEH | 0 |
61,283,028 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cn1 | Nc1ccc2nccn2c1 | COc1ccc(Nc2nc(Nc3ccc4nccn4c3)nc(N[C@H](CC(=O)N[Dy])c3ccccc3C)n2)cn1 | BRD4 | 0 |
224,434,355 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | Cl.Cl.NCc1cc(=O)nc[nH]1 | C#Cc1ccc(Nc2nc(NCc3cc(=O)nc[nH]3)nc(Nc3nc(Cl)ccc3C(=O)N[Dy])n2)cc1 | sEH | 0 |
71,934,565 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | Nc1cncc(Cl)n1 | CC(C)(C#N)c1ccc(Nc2nc(Nc3cncc(Cl)n3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)cc1 | HSA | 0 |
144,074,289 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1[N+](=O)[O-] | CCC#CCN | CCC#CCNc1nc(Nc2ccc(OC)c([N+](=O)[O-])c2)nc(Nc2c(Cl)c(Cl)nc(C(=O)N[Dy])c2Cl)n1 | BRD4 | 0 |
212,769,356 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSC1(CN)CCOCC1.Cl | COc1ccncc1CN | COc1ccncc1CNc1nc(NCC2(SC)CCOCC2)nc(Nc2cccc(F)c2C(=O)N[Dy])n1 | sEH | 0 |
37,795,476 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCC1CCC(F)(F)CC1 | NCc1nc2c(s1)CCCC2 | COc1ccc([C@H](Nc2nc(NCc3nc4c(s3)CCCC4)nc(NCC3CCC(F)(F)CC3)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
15,388,417 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | CN(C)C1(CN)CCSC1 | Cc1cccc(N)c1Cl | Cc1cccc(Nc2nc(NCC3(N(C)C)CCSC3)nc(N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C(=O)N[Dy])n2)c1Cl | HSA | 0 |
256,490,520 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Cl.Cl.NCC1CCN(C(N)=O)C1 | Nc1nccc(=O)[nH]1 | NC(=O)N1CCC(CNc2nc(Nc3nccc(=O)[nH]3)nc(N[C@H](CC(=O)N[Dy])c3ccc(C(F)(F)F)cc3)n2)C1 | BRD4 | 0 |
127,720,919 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | COC(C)(CCN)OC | COc1ccc(CNc2nc(NCCC(C)(OC)OC)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)c(C)c1OC | sEH | 0 |
207,732,291 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | NCC1(C2CC2)CCCO1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | O=C(N[Dy])c1cccc(-c2cccc(Nc3nc(NCCS(=O)(=O)Nc4ccccc4)nc(NCC4(C5CC5)CCCO4)n3)c2O)c1 | BRD4 | 0 |
182,542,017 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCNC(=O)c1ccc(F)cc1 | N#Cc1ccc2nc(N)sc2c1 | N#Cc1ccc2nc(Nc3nc(NCCCNC(=O)c4ccc(F)cc4)nc(Nc4ccc(C(=O)N[Dy])c(C(=O)O)c4)n3)sc2c1 | BRD4 | 0 |
249,524,838 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ocnc1CN.Cl | Cl.Cn1cc(CN)c(Br)n1 | Cn1cc(CNc2nc(NCc3ncoc3C(C)(C)C)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)c(Br)n1 | BRD4 | 0 |
112,298,649 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | CCC#CCN | Cc1ccc(C)c(CN)n1 | CCC#CCNc1nc(NCc2nc(C)ccc2C)nc(N[C@H](C(=O)N[Dy])C2CCCC2)n1 | BRD4 | 0 |
41,551,699 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CN1CCN(CCN)CC1 | COC(=O)c1cc(N)cs1 | COC(=O)c1cc(Nc2nc(NCCN3CCN(C)CC3)nc(Nc3cc(S(C)(=O)=O)ccc3C(=O)N[Dy])n2)cs1 | HSA | 0 |
14,497,529 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | Cc1c(N)cccc1F | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Cc1c(F)cccc1Nc1nc(NCC2CCN(CC(F)F)CC2)nc(N2CCN(C(=O)OC(C)(C)C)C2C(=O)N[Dy])n1 | sEH | 0 |
164,152,562 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC=CC1 | Cc1nc(CN)ccc1C(C)O.Cl.Cl | Cc1nc(CNc2nc(NCC3(CO)CC=CC3)nc(Nc3cc(C(=O)N[Dy])ccc3Br)n2)ccc1C(C)O | sEH | 0 |
56,549,613 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cccc2[nH]ccc12 | COC(=O)c1cscc1N.Cl | COC(=O)c1cscc1Nc1nc(Nc2cccc3[nH]ccc23)nc(NC(CC(=O)N[Dy])c2ccc(C)cc2)n1 | BRD4 | 0 |
37,852,712 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCc1cccc(C(F)(F)F)n1 | Br.NCc1cccc(Br)n1 | COc1ccc([C@H](Nc2nc(NCc3cccc(Br)n3)nc(NCc3cccc(C(F)(F)F)n3)n2)C(=O)N[Dy])cc1 | sEH | 0 |
44,186,272 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCN1CCCS1(=O)=O | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCCN2CCCS2(=O)=O)nc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)n1)C(=O)N[Dy] | HSA | 0 |
218,210,887 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1cccc(N)c1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(Nc3cccc(S(C)(=O)=O)c3)nc(Nc3ccnc(C(=O)N[Dy])c3)n2)c1 | HSA | 0 |
212,377,703 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | Cl.NCCNC(N)=O | NC(=O)NCCNc1nc(Nc2cnc(Br)cn2)nc(Nc2cccc(Cl)c2C(=O)N[Dy])n1 | sEH | 0 |
111,056,073 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | Cc1nnsc1CN | Cc1nnsc1CNc1nc(Nc2cncc(F)c2)nc(N[C@@H]2CC[C@H](C(=O)N[Dy])C2)n1 | BRD4 | 0 |
140,358,375 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c([N+](=O)[O-])c1 | Nc1[nH]c(=O)ncc1F | O=C(O)c1cccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)nc(Nc2[nH]c(=O)ncc2F)n1 | BRD4 | 0 |
134,864,384 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nnc1Cl | COc1cc2nc(Cl)nc(N)c2cc1OC | COc1cc2nc(Cl)nc(Nc3nc(Nc4cc(Cl)nnc4Cl)nc(Nc4c(Br)cc(F)cc4C(=O)N[Dy])n3)c2cc1OC | sEH | 0 |
178,102,207 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | COc1cccc(N)n1 | COc1cccc(Nc2nc(NCc3ncc[nH]3)nc(Nc3cc([N+](=O)[O-])ccc3C(=O)N[Dy])n2)n1 | HSA | 0 |
246,014,180 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cncn2)cc1 | COC(=O)c1cc(Cl)ccc1N | COC(=O)c1cc(Cl)ccc1Nc1nc(Nc2ccc(-n3cncn3)cc2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | sEH | 0 |
134,431,844 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(CN)ccc1C(C)O.Cl.Cl | Nc1ccc2nccn2c1 | Cc1nc(CNc2nc(Nc3ccc4nccn4c3)nc(Nc3c(Br)cc(F)cc3C(=O)N[Dy])n2)ccc1C(C)O | sEH | 0 |
203,017,025 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | Cc1cnc(CN)o1.Cl | Cc1cnc(CNc2nc(Nc3cc(C)c(Cl)cn3)nc(Nc3ccc(I)cc3C(=O)N[Dy])n2)o1 | sEH | 0 |
77,197,844 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(O)cn1 | CCC(C)(O)CCN | CCC(C)(O)CCNc1nc(Nc2ccc(O)cn2)nc(NC2(C(=O)N[Dy])CCC2)n1 | sEH | 0 |
98,774,526 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC1COC1 | Nc1ccsc1.O=C(O)C(=O)O | O=C(N[Dy])[C@H](Cc1ccc(F)cc1)Nc1nc(Nc2ccsc2)nc(NC2COC2)n1 | BRD4 | 0 |
27,966,445 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | NCC1(CO)CC2C=CC1C2 | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCC3(CO)CC4C=CC3C4)nc(Nc3c(C(=O)OC)c[nH]c3C(=O)OC)n2)c1 | HSA | 0 |
127,304,860 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cn1 | Nc1nc2cc(Br)ccn2n1 | O=C(N[Dy])[C@@H](Cc1ccccc1Cl)Nc1nc(Nc2ccc(N3CCOCC3)cn2)nc(Nc2nc3cc(Br)ccn3n2)n1 | HSA | 0 |
235,573,302 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)c(Cl)cc1N | Nc1cc(=O)[nH]c(=O)[nH]1 | COc1cc(F)c(Cl)cc1Nc1nc(Nc2cc(=O)[nH]c(=O)[nH]2)nc(N2Cc3ccccc3C2C(=O)N[Dy])n1 | BRD4 | 0 |
55,896,837 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cc1c(CN)oc2ccc(F)cc12.Cl | Nc1ccc(F)cn1 | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCc3oc4ccc(F)cc4c3C)nc(Nc3ccc(F)cn3)n2)cc1 | BRD4 | 0 |
290,329,629 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1c(CN)n[nH]c1=O | NCCc1ccncc1F | Cn1c(CNc2nc(NCCc3ccncc3F)nc(N3CC[C@@H]3C(=O)N[Dy])n2)n[nH]c1=O | BRD4 | 0 |
271,289,630 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | C=C1CCC(CN)CC1.Cl | Nc1nccc(=O)[nH]1 | C=C1CCC(CNc2nc(Nc3nccc(=O)[nH]3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)CC1 | sEH | 0 |
10,026,877 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COCCNC(=O)CN.Cl | COc1ccccc1-c1nnc(N)s1 | C=CC[C@H](Nc1nc(NCC(=O)NCCOC)nc(Nc2nnc(-c3ccccc3OC)s2)n1)C(=O)N[Dy] | HSA | 0 |
241,886,896 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | CC(C)(C#N)c1ccc(N)cc1 | NCC1CC2(CC2)CO1 | CC(C)(C#N)c1ccc(Nc2nc(NCC3CC4(CC4)CO3)nc(Nc3nc(-c4cccc(OCC(=O)N[Dy])c4)cs3)n2)cc1 | HSA | 0 |
292,027,796 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | CC(CN)N1CCC1 | CC(C)c1nnc([C@H]2C[C@H](CNc3nc(NCC(C)N4CCC4)nc(N4C[C@@H](O)C[C@@H]4C(=O)N[Dy])n3)[C@H](O)C2)[nH]1 | sEH | 0 |
70,801,200 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1ncccc1F | COC(=O)c1ccnc(N)c1 | COC(=O)c1ccnc(Nc2nc(Nc3ncccc3F)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(C#N)c3)n2)c1 | BRD4 | 0 |
183,460,777 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)s1 | NCc1noc2c1COCC2 | Cc1cnc(Nc2nc(NCc3noc4c3COCC4)nc(Nc3ccc(C(=O)N[Dy])c(C(F)(F)F)c3)n2)s1 | HSA | 0 |
78,229,861 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCCC2)ccn1 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | O=C(N[Dy])C1(Nc2nc(NCc3ccc(-n4cncn4)cc3)nc(Nc3cc(N4CCCC4)ccn3)n2)CCCC1 | HSA | 0 |
260,522,366 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | CN(C)c1ncccc1CN.Cl.Cl | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | CN(C)c1ncccc1CNc1nc(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nc(N[C@H](CC(=O)N[Dy])c2cccs2)n1 | sEH | 0 |
30,474,436 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | NCc1nccs1 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCc2nccs2)nc(Nc2ncc(F)cn2)n1 | HSA | 0 |
242,156,226 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | COc1nc(Br)ccc1N | Nc1nc2c(s1)COCC2 | COc1nc(Br)ccc1Nc1nc(Nc2nc(-c3cccc(OCC(=O)N[Dy])c3)cs2)nc(Nc2nc3c(s2)COCC3)n1 | BRD4 | 0 |
41,558,109 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CN1CCN(c2ccc(N)cc2F)CC1 | Cc1c(N)cccc1Br | Cc1c(Br)cccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc(Nc2cc(S(C)(=O)=O)ccc2C(=O)N[Dy])n1 | BRD4 | 0 |
180,038,453 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(OC)c(N)c1 | Cc1cc(O)ccc1N | COc1ccc(OC)c(Nc2nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)nc(Nc3ccc(O)cc3C)n2)c1 | sEH | 0 |
157,575,266 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1ncc2cc(N)ccc21 | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | Cn1ncc2cc(Nc3nc(NCCc4nnc5c(=O)[nH]ccn45)nc(Nc4cc(Br)c(Cl)cc4C(=O)N[Dy])n3)ccc21 | sEH | 0 |
145,638,328 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCSC1 | COc1nc(Br)ccc1N | COc1nc(Br)ccc1Nc1nc(NCC2(O)CCSC2)nc(Nc2c(Cl)cc(Cl)nc2C(=O)N[Dy])n1 | HSA | 0 |
64,439,503 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CN1CCN(c2ccc(N)cc2F)CC1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)c1 | HSA | 0 |
187,631,769 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | COc1cc(C)c(N)cn1 | N#Cc1cnc2c(C#N)cnn2c1N | COc1cc(C)c(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3c(C#N)cnc4c(C#N)cnn34)n2)cn1 | BRD4 | 0 |
246,239,389 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | CC(=O)SCCNc1nc(Nc2n[nH]c3c(Cl)cc([N+](=O)[O-])cc23)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1 | HSA | 0 |
112,694,632 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | CCn1nccc1CN | CCn1nccc1CNc1nc(NCCn2cnc3ccsc3c2=O)nc(N[C@H](C(=O)N[Dy])C2CCCC2)n1 | HSA | 0 |
132,859,757 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(C2CC2)cs1 | Cc1nc(CN)oc1C.Cl.Cl | Cc1nc(CNc2nc(Nc3nc(C4CC4)cs3)nc(N[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)oc1C | sEH | 0 |
123,938,599 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | CC(CN)Sc1ccccc1 | CC(CNc1nc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)nc(N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1)Sc1ccccc1 | HSA | 0 |
266,196,282 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccn1 | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | Cc1cc(Nc2nc(NCC3(c4ccc5c(c4)OCO5)CCCCC3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)ccn1 | BRD4 | 0 |
286,647,014 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1cc(F)cc(F)c1 | CCOC(=O)c1ncccc1Nc1nc(Nc2cc(F)cc(F)c2)nc(N2c3ccccc3C[C@H]2C(=O)N[Dy])n1 | sEH | 0 |
127,949,785 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | NCc1cn2cc(Cl)ccc2n1 | O=C(N[Dy])[C@@H](Cc1csc2ccccc12)Nc1nc(NCCn2cnc3ccsc3c2=O)nc(NCc2cn3cc(Cl)ccc3n2)n1 | HSA | 0 |
117,824,883 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(Cl)ccc1N | COC(=O)c1nc(N)sc1Br | COC(=O)c1cc(Cl)ccc1Nc1nc(Nc2nc(C(=O)OC)c(Br)s2)nc(N[C@H](Cc2cc(F)cc(F)c2)C(=O)N[Dy])n1 | BRD4 | 0 |
12,204,593 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COCC1(CN)CCCCC1 | Cl.NCC1CC2(C1)CC2(F)F | COCC1(CNc2nc(NCC3CC4(C3)CC4(F)F)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n2)CCCCC1 | sEH | 0 |
58,718,110 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ccc2nsnc2c1 | Cc1cc(CN)c(C)o1 | Cc1ccc(Nc2nc(NCc3cc(C)oc3C)nc(Nc3ccc4nsnc4c3)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
183,941,917 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c([N+](=O)[O-])c1 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | O=C(N[Dy])c1ccc(Nc2nc(Nc3ccc(F)c([N+](=O)[O-])c3)nc(Nc3n[nH]c4ccc([N+](=O)[O-])cc34)n2)cc1C(F)(F)F | HSA | 0 |
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