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 |
|---|---|---|---|---|---|---|
83,206,391 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cccnc1NC(=O)CCN.Cl.Cl | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(NCCC(=O)Nc2ncccc2C)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
65,369,908 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | C#CCOc1cccc(CN)c1.Cl | Cc1cc2cc(CN)ccc2[nH]1 | C#CCOc1cccc(CNc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)c1 | HSA | 1 |
124,249,871 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | CN(Cc1ccco1)Cc1ccccc1CN | CC(CNc1nc(NCc2ccccc2CN(C)Cc2ccco2)nc(N[C@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
163,949,490 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(Br)n1 | NCc1ccsc1Br | Cn1cc(CNc2nc(NCc3ccsc3Br)nc(Nc3cc(C(=O)N[Dy])ccc3Br)n2)c(Br)n1 | BRD4 | 1 |
188,470,186 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1ncco1 | NCc1cnc(-c2ccccc2)o1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cnc(-c4ccccc4)o3)nc(Nc3ncco3)n2)cc1 | HSA | 1 |
236,820,241 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cc1cccc(OCCCN)c1C.Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCCOc4cccc(C)c4C)nc(NC(CC(=O)N[Dy])c4ccc(Br)cc4)n3)ccc2[nH]1 | HSA | 1 |
74,730,039 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | Cc1ccnc(Cl)c1N | Cc1ccnc(Cl)c1Nc1nc(NCc2ccc(-c3c[nH]c(=O)[nH]c3=O)cc2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
29,520,873 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | Cn1nccc1[C@@H]1OCC[C@H]1CN | CCOC(=O)c1cnc(Nc2nc(NC[C@@H]3CCO[C@H]3c3ccnn3C)nc(Nc3cc(N)c(C(=O)N[Dy])cc3OC)n2)cn1 | BRD4 | 1 |
82,028,903 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSCc1nnc(CN)[nH]1.Cl | CSSCCN.Cl | CSCc1nnc(CNc2nc(NCCSSC)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)[nH]1 | sEH | 1 |
138,300,961 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | Nc1cn[nH]c1 | O=C(N[Dy])c1ccc(Br)c(F)c1Nc1nc(Nc2cn[nH]c2)nc(Nc2nc(-c3ccc(F)cc3)cs2)n1 | HSA | 1 |
82,523,588 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CN1CCCC1=O | Cc1cc(N)ncc1[N+](=O)[O-] | Cc1cc(Nc2nc(NCc3ccccc3CN3CCCC3=O)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)ncc1[N+](=O)[O-] | sEH | 1 |
16,570,224 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COCc1ccccc1CN | NCc1cc2c(s1)CCSC2 | COCc1ccccc1CNc1nc(NCc2cc3c(s2)CCSC3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
13,408,899 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1c(N)cccc1F | NCc1ccc(CN2CCCC2=O)cc1 | Cc1c(F)cccc1Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
16,849,921 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | Cc1cc(N)ncc1[N+](=O)[O-] | Cc1cc(Nc2nc(NCc3cncc(F)c3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)ncc1[N+](=O)[O-] | HSA | 1 |
88,136,455 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2[nH]ccc12 | Cl.NCc1cc(Br)no1 | O=C(N[Dy])[C@H](C/C=C/c1ccccc1)Nc1nc(NCc2cc(Br)no2)nc(Nc2cccc3[nH]ccc23)n1 | HSA | 1 |
187,950,606 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(C(N)=O)=NO1 | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COc1ccc(CNc2nc(NCC3CC(C(N)=O)=NO3)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)cc1CN1CCOCC1 | BRD4 | 1 |
83,225,075 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1csc(N)n1 | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3nc(C)cs3)n2)c1 | sEH | 1 |
153,427,837 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(C(F)(F)F)c1 | Nc1cc[nH]n1 | O=C(O)c1c(I)c(Nc2nc(Nc3ccc(F)c(C(F)(F)F)c3)nc(Nc3cc[nH]n3)n2)c(I)c(C(=O)N[Dy])c1I | HSA | 1 |
82,193,465 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | Cn1cc(-c2ccccc2CN)cn1 | Cn1cc(-c2ccccc2CNc2nc(NCCn3cnc4ccsc4c3=O)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cn1 | sEH | 1 |
67,225,985 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCCC1CSC1 | Nc1n[nH]c2c(F)c(F)ccc12 | N#Cc1ccc(C[C@H](Nc2nc(NCCC3CSC3)nc(Nc3n[nH]c4c(F)c(F)ccc34)n2)C(=O)N[Dy])cc1 | sEH | 1 |
68,807,073 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CNC(=O)c1ccc(N)cc1F | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(Nc3ccc(C(=O)NC)c(F)c3)nc(N[C@@H](CC(=O)N[Dy])c3ccc(C#N)cc3)n2)[nH]n1 | BRD4 | 1 |
19,363,203 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(-c2cccc(Br)c2)no1 | Cn1c(N)cc(=O)n(C)c1=O | CC(OC(C)(C)C)C(Nc1nc(Nc2cc(-c3cccc(Br)c3)no2)nc(Nc2cc(=O)n(C)c(=O)n2C)n1)C(=O)N[Dy] | BRD4 | 1 |
101,252,794 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | Nc1nc2c(s1)CCCC2 | O=C(N[Dy])[C@H](Cc1ccc(I)cc1)Nc1nc(Nc2cncc(F)c2)nc(Nc2nc3c(s2)CCCC3)n1 | HSA | 1 |
184,888,483 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1nc(Cl)c2[nH]cnc2n1 | O=C(N[Dy])c1ccc(Nc2nc(NCCC3CSC3)nc(Nc3nc(Cl)c4[nH]cnc4n3)n2)cc1Cl | HSA | 1 |
83,143,985 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | NCCC(=O)NCc1ccncc1 | Cc1cc(C)nc(Nc2nc(NCCC(=O)NCc3ccncc3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
73,243,752 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)ccc1N | Cl.Cn1cc(N)ccc1=O | COc1cc(F)ccc1Nc1nc(Nc2ccc(=O)n(C)c2)nc(NC(CCc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
107,684,605 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | NCc1cn2cccc(F)c2n1 | O=C(N[Dy])[C@H](Cc1ccsc1)Nc1nc(NCc2cn3cccc(F)c3n2)nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)n1 | HSA | 1 |
65,993,327 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | NCCC1SCCS1 | N#Cc1ccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCCC3SCCS3)nc(NCCS(=O)(=O)c3ccc(Cl)cc3)n2)cc1 | sEH | 1 |
275,341,614 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | NCc1c(F)cccc1N1CCCC1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCc3c(F)cccc3N3CCCC3)nc(N[C@@H](CC(=O)N[Dy])c3cccc(Cl)c3Cl)n2)ccc1=O | BRD4 | 1 |
218,258,223 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | COC(=O)c1ccc(N)cc1OC | COC(=O)c1ccc(Nc2nc(Nc3ccnc(C(=O)N[Dy])c3)nc(Nc3ccc(Cl)c(C)c3)n2)cc1OC | BRD4 | 1 |
116,534,817 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3ncc(F)cn3)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
68,715,835 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CC1(CN)CCC2(CC1)OCCO2 | Nc1nc(=O)[nH]cc1Br | CC1(CNc2nc(Nc3nc(=O)[nH]cc3Br)nc(N[C@@H](CC(=O)N[Dy])c3ccc(C#N)cc3)n2)CCC2(CC1)OCCO2 | HSA | 1 |
284,904,507 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCCCC1 | Nc1ccc2c(c1)COC2=O | O=C1OCc2cc(Nc3nc(NCC4(F)CCCCC4)nc(N4Cc5cc(O)ccc5C[C@H]4C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
83,123,840 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1[nH][nH]c(=O)c1CCN | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(Cl)nc(Cl)c1Nc1nc(NCCc2c(C)[nH][nH]c2=O)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
24,057,561 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | CCC(C)(O)CCN | Nc1ccc2c(c1)CNC2=O | CCc1cccc(Nc2nc(NCCC(C)(O)CC)nc(Nc3ccc4c(c3)CNC4=O)n2)c1C(=O)N[Dy] | BRD4 | 1 |
72,527,304 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOc1ccc(F)c(F)c1 | NCCC1CCOC1 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(NCCOc2ccc(F)c(F)c2)nc(NCCC2CCOC2)n1 | BRD4 | 1 |
206,567,734 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cl.NCCCNC(=O)C1CCC1 | O=C(N[Dy])c1ccc2cc(Nc3nc(NCCCNC(=O)C4CCC4)nc(NCc4cnc5n4CCOC5)n3)ccc2c1 | HSA | 1 |
220,012,411 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncnc1 | Nc1nnn[nH]1 | O=C(N[Dy])c1cc(Cl)ncc1Nc1nc(Nc2cncnc2)nc(Nc2nnn[nH]2)n1 | HSA | 1 |
258,113,799 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Nc1cccnc1Cl | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3cccnc3Cl)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)ccc1=O | BRD4 | 1 |
83,280,002 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | COC(CN)CC(N)=O.Cl | COC(CNc1nc(NCCn2cnc3ccsc3c2=O)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)CC(N)=O | sEH | 1 |
81,960,929 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc2c(cc1CN)OCO2 | COC1(C(F)(F)CN)CCOCC1.Cl | COc1cc2c(cc1CNc1nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC(F)(F)C3(OC)CCOCC3)n1)OCO2 | sEH | 1 |
265,235,311 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cl.NCc1cc(Br)no1 | O=C(C[C@H](Cc1ccc(Br)cc1)Nc1nc(NCc2cc(Br)no2)nc(NCc2ccc(O)c3ncccc23)n1)N[Dy] | HSA | 1 |
47,802,942 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | COC(=O)c1cc(OC)c(OC)cc1N | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(Nc2ccc3c(c2)CCCC3=O)nc(Nc2cc(C(=O)N[Dy])c(Br)cc2C)n1 | BRD4 | 1 |
198,739,992 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(N)c(C#N)c1C | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3ccc(Cl)cc3C(=O)N[Dy])nc(Nc3sc(C)c(C)c3C#N)n2)cc1 | BRD4 | 1 |
135,916,213 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1 | Nc1cncc(F)c1 | O=C(N[Dy])c1cccc(Br)c1Nc1nc(NCc2cccnc2)nc(Nc2cncc(F)c2)n1 | HSA | 1 |
260,032,908 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | NCC1(O)CCCC1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCC3(O)CCCC3)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)ccc1=O | BRD4 | 1 |
140,325,315 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | Cc1c([C@@H]2[C@@H](CNc3nc(Nc4cc(N5CCNCC5)ccc4[N+](=O)[O-])nc(Nc4c(C(=O)O)cccc4C(=O)N[Dy])n3)CC(=O)N2C)cnn1C | BRD4 | 1 |
82,103,837 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)nn1 | N#Cc1c[nH]nc1N | Cc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3n[nH]cc3C#N)n2)nn1 | sEH | 1 |
82,738,364 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | CC(CN)c1c(Cl)cccc1Cl | CC(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)n1)c1c(Cl)cccc1Cl | sEH | 1 |
273,274,752 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1F | NCc1ccccc1CN1CCCC1=O | O=C(C[C@H](Cc1cccs1)Nc1nc(NCc2ccccc2CN2CCCC2=O)nc(Nc2ccc(F)c(Cl)c2F)n1)N[Dy] | BRD4 | 1 |
167,160,448 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1nc[nH]n1 | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(NCC=Cc3cccnc3)nc(Nc3nc[nH]n3)n2)c1 | HSA | 1 |
82,561,529 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | Nc1cccc(OCc2ccccc2)c1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3cccc(OCc4ccccc4)c3)nc(Nc3cc(Cl)c([N+](=O)[O-])cn3)n2)CC1 | sEH | 1 |
82,381,334 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | Nc1cnc(Cl)nc1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3nnc4ncccn34)nc(Nc3cnc(Cl)nc3)n2)CC1 | sEH | 1 |
92,943,352 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | Nc1nc2ccc(Cl)cc2s1 | Cc1cc(C)c(CNc2nc(Nc3nc4ccc(Cl)cc4s3)nc(N[C@@H](Cc3ccc(Br)cc3)C(=O)N[Dy])n2)c(=O)[nH]1 | HSA | 1 |
81,877,733 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | CNC(=O)c1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(Cl)nc(Cl)c3[N+](=O)[O-])n2)cc1F | sEH | 1 |
74,180,058 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | Nc1ccc2nsnc2c1 | CCC(CNc1nc(Nc2ccc3nsnc3c2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1)Oc1ccccc1C | BRD4 | 1 |
50,893,896 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCN1CCC2(C1)OCCO2 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCCN2CCC3(C2)OCCO3)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
75,469,522 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | Cl.Cl.Cn1cncc1CN | COc1cncc(Nc2nc(NCc3cncn3C)nc(NC3(C(=O)N[Dy])CC3)n2)c1 | HSA | 1 |
13,081,569 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | C=C(Cl)CN.Cl | CNC(=O)COCCN.Cl | C=C(Cl)CNc1nc(NCCOCC(=O)NC)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
82,450,178 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCSC1 | Cc1cc(Cl)ncc1N | Cc1cc(Cl)ncc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2(O)CCSC2)n1 | sEH | 1 |
91,981,573 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1ccc(N2CCCC2=O)cc1 | O=C(N[Dy])[C@H](Cc1cc(F)c(F)c(F)c1)Nc1nc(NCC=Cc2cccnc2)nc(Nc2ccc(N3CCCC3=O)cc2)n1 | HSA | 1 |
82,563,212 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccc1F | NCCc1nccc(C2CC2)n1 | O=C(N[Dy])C1CCC(CNc2nc(NCCc3nccc(C4CC4)n3)nc(Nc3cc(Cl)ccc3F)n2)CC1 | sEH | 1 |
54,982,696 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cc1sc(CN)nc1C(C)C | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCc2cncc(F)c2)nc(NCc2nc(C(C)C)c(C)s2)n1 | HSA | 1 |
29,202,486 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1cnccn1 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(Nc2cnccn2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
244,547,161 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | O=C(C[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCc2cncc(F)c2)nc(Nc2nc3c(s2)CN(C(=O)OCc2ccccc2)CC3)n1)N[Dy] | HSA | 1 |
187,931,164 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.NC1CCC(=O)CC1 | Nc1nc2c(s1)CCCC2 | O=C1CCC(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3nc4c(s3)CCCC4)n2)CC1 | HSA | 1 |
258,711,739 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Cl.Cl.NCc1cncc(F)c1 | NCc1nc2c(s1)CCCCC2 | O=C(C[C@@H](Nc1nc(NCc2cncc(F)c2)nc(NCc2nc3c(s2)CCCCC3)n1)c1cccc(Cl)c1)N[Dy] | HSA | 1 |
179,329,297 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cn1ncc2cc(N)ccc21 | Cn1ncc2cc(Nc3nc(NCc4cnc5n4CCOC5)nc(Nc4cc5ccccc5cc4C(=O)N[Dy])n3)ccc21 | HSA | 1 |
82,154,468 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | NCC1(O)CCCC1 | Cc1nnc(CCCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(O)CCCC3)n2)s1 | sEH | 1 |
218,595,654 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)cccc1F | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(Nc4ccnc(C(=O)N[Dy])c4)nc(Nc4cccc(F)c4C#N)n3)cc2)ccn1 | BRD4 | 1 |
82,501,805 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1c(Br)cncc1Br | NC/C=C/Br | O=C(N[Dy])C1CCC(CNc2nc(NC/C=C/Br)nc(NCc3c(Br)cncc3Br)n2)CC1 | sEH | 1 |
96,746,313 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | O=C(N[Dy])[C@H](Cc1ccc(Cl)cc1Cl)Nc1nc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
13,352,859 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cccc(F)c1CN | Nc1nccc(=O)[nH]1 | COc1cccc(F)c1CNc1nc(Nc2nccc(=O)[nH]2)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
33,622,672 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Nc1ccc([N+](=O)[O-])c(Br)c1 | Cl.NCc1nnc2ncccn12 | COc1cc(Nc2nc(NCc3nnc4ncccn34)nc(Nc3ccc([N+](=O)[O-])c(Br)c3)n2)c(C(=O)N[Dy])cc1OC | HSA | 1 |
218,976,738 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1nccs1 | CCn1nccc1CN | CCn1nccc1CNc1nc(Nc2ccnc(C(=O)N[Dy])c2)nc(Nc2nccs2)n1 | BRD4 | 1 |
291,318,671 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)s1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ncc(C)s4)nc(N4CCOC[C@@H]4C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
81,782,600 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | Cl.Cl.NCC=Cc1cccnc1 | CC1(CCCCNc2nc(NCC=Cc3cccnc3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)OCCO1 | sEH | 1 |
30,069,346 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cc1cccc(N)c1Cl | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2cccc(C)c2Cl)n1 | HSA | 1 |
82,097,408 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(Cl)c(N)c1 | Nc1nc(=O)[nH]cc1Br | Cc1ccc(Cl)c(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc(=O)[nH]cc3Br)n2)c1 | sEH | 1 |
36,873,547 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | COc1cncc(N)c1 | COc1cncc(Nc2nc(Nc3ccc(N4CCC=C(N5CCOCC5)C4=O)cc3)nc(Nc3ccc(OC)cc3C(=O)N[Dy])n2)c1 | HSA | 1 |
55,378,948 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(C(F)(F)F)c1 | N#Cc1nc[nH]c1N | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(Nc2ccc(F)c(C(F)(F)F)c2)nc(Nc2[nH]cnc2C#N)n1 | HSA | 1 |
122,982,627 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cn[nH]c2c1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3ccc4cn[nH]c4c3)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
82,282,268 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOC2(CCOCC2)C1 | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | O=C(N[Dy])C1CCC(CNc2nc(NCC3CCOC4(CCOCC4)C3)nc(NCC3(c4ccc(Cl)cc4Cl)CCCC3)n2)CC1 | sEH | 1 |
83,118,032 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSSCCN.Cl | N#Cc1cncnc1N | CSSCCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ncncc2C#N)n1 | sEH | 1 |
34,066,663 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | COc1cncc(N)c1 | NCCOc1cccnc1 | COc1cncc(Nc2nc(NCCOc3cccnc3)nc(Nc3cc(OC)ccc3C(=O)N[Dy])n2)c1 | HSA | 1 |
265,260,428 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccn1-c1ccccc1 | Cl.NC1CCC(=O)CC1 | O=C1CCC(Nc2nc(NCc3nccn3-c3ccccc3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)CC1 | sEH | 1 |
216,135,680 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | Cl.Cl.Cn1cncc1CN | Cc1ccncc1Nc1nc(NCc2cncn2C)nc(Nc2ccccc2C(=O)c2ccccc2C(=O)N[Dy])n1 | sEH | 1 |
83,832,350 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(C2CC2)cs1 | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)nc(Nc4nc(C5CC5)cs4)n3)n2n1 | sEH | 1 |
82,710,035 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | COC(=O)c1cc(Cl)ccc1N | COC(=O)c1cc(Cl)ccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cccnc2[N+](=O)[O-])n1 | sEH | 1 |
83,613,344 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | NCCNC(=O)c1cccnc1 | O=C(NCCNc1nc(NCc2ccccc2CS(=O)(=O)N2CCOCC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)c1cccnc1 | sEH | 1 |
115,962,354 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | Nc1cc(Cl)c(O)c(Cl)c1 | O=C(N[Dy])[C@@H](CC1CCCC1)Nc1nc(NCCn2cnc3ccsc3c2=O)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1 | BRD4 | 1 |
206,493,227 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | O=C(N[Dy])c1ccc2cc(Nc3nc(NCC4Cc5ccccc5C4)nc(Nc4ccc(N5CCC=C(N6CCOCC6)C5=O)cc4)n3)ccc2c1 | sEH | 1 |
18,059,919 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCc1ccno1 | Nc1ccc2ncccc2c1 | CC(C)CC(Nc1nc(NCCc2ccno2)nc(Nc2ccc3ncccc3c2)n1)C(=O)N[Dy] | BRD4 | 1 |
82,701,035 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ncccc12 | CC(C)(CN)CCS(C)(=O)=O.Cl | CC(C)(CCS(C)(=O)=O)CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cccc3ncccc23)n1 | sEH | 1 |
67,225,691 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCCC1CSC1 | Nc1cc(F)c(F)c(F)c1 | N#Cc1ccc(C[C@H](Nc2nc(NCCC3CSC3)nc(Nc3cc(F)c(F)c(F)c3)n2)C(=O)N[Dy])cc1 | sEH | 1 |
92,454,131 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(N[Dy])[C@H](Cc1cc(F)c(F)c(F)c1)Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2ccc([N+](=O)[O-])cn2)n1 | sEH | 1 |
64,797,298 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cl.NCc1ncc[nH]1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3ncc[nH]3)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)c1 | HSA | 1 |
82,186,160 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nc2c(s1)COCC2 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(NCCc2nc3c(s2)COCC3)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
26,663,009 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1ncc[nH]1 | COC(=O)c1cncc(N)c1 | COC(=O)CC(Nc1nc(NCc2ncc[nH]2)nc(Nc2cncc(C(=O)OC)c2)n1)C(=O)N[Dy] | sEH | 1 |
63,958,446 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCCC1OCCc2ccccc21 | NCc1ccc(CN2CCCC2=O)cc1 | N#Cc1ccc(C[C@@H](CC(=O)N[Dy])Nc2nc(NCCC3OCCc4ccccc43)nc(NCc3ccc(CN4CCCC4=O)cc3)n2)cc1 | BRD4 | 1 |
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