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 |
|---|---|---|---|---|---|---|
188,843,614 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | Cc1cc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3C(F)(F)F)nc(Nc3nc(NCc4ccc(F)cc4)ccc3[N+](=O)[O-])n2)ccc1Cl | HSA | 0 |
244,246,312 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCOC1 | CS(=O)CCCCN | COC(CNc1nc(NCCCCS(C)=O)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1)C1CCOC1 | HSA | 0 |
277,899,580 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCS(=O)(=O)N4CC(C)OC(C)C4)nc(Nc4ccc(CC(=O)N[Dy])cc4)n3)ccc2[nH]1 | HSA | 0 |
31,010,809 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cl.Cl.NCc1cn[nH]c1 | Cl.NCCOc1ccc(F)c(F)c1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCCOc3ccc(F)c(F)c3)nc(NCc3cn[nH]c3)n2)cn1 | HSA | 0 |
279,567,179 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cscc1C(F)(F)F | CCn1cc(N)c(C)n1 | CCn1cc(Nc2nc(NCc3cscc3C(F)(F)F)nc(N3CCCC[C@H]3C(=O)N[Dy])n2)c(C)n1 | sEH | 0 |
275,852,562 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC1(OC)CC(CN)C1 | NCCC(=O)N1CCN(c2ccccn2)CC1 | COC1(OC)CC(CNc2nc(NCCC(=O)N3CCN(c4ccccn4)CC3)nc(N3CCC[C@@H]3CC(=O)N[Dy])n2)C1 | BRD4 | 0 |
215,005,234 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncn1 | CC(C)NC(=O)NCCN.Cl.Cl | Cc1cc(Nc2nc(NCCNC(=O)NC(C)C)nc(Nc3cccc([N+](=O)[O-])c3C(=O)N[Dy])n2)ncn1 | HSA | 0 |
243,300,212 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(Cl)nnc1N | Cc1ccc(CN)c(OC2CCOC2)c1 | Cc1ccc(CNc2nc(Nc3nnc(Cl)cc3C)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)c(OC2CCOC2)c1 | sEH | 0 |
157,867,647 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2[nH]ccc12 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(Nc2cc(Br)c(Cl)cc2C(=O)N[Dy])nc(Nc2cccc3[nH]ccc23)n1 | BRD4 | 0 |
237,945,538 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cc1nccn1-c1ncccc1CN | C[Si](C)(C)C#Cc1ccc(N)cn1 | Cc1nccn1-c1ncccc1CNc1nc(NCC2(CC(=O)N[Dy])CCCCC2)nc(Nc2ccc(C#C[Si](C)(C)C)nc2)n1 | HSA | 0 |
59,109,310 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(-c2cc(N)on2)c1 | CN(C)C1(CN)CCSC1 | COc1cccc(-c2cc(Nc3nc(NCC4(N(C)C)CCSC4)nc(Nc4c(C)cccc4C(=O)N[Dy])n3)on2)c1 | HSA | 0 |
202,580,439 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncnc1 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | O=C(N[Dy])c1cc(F)ccc1Nc1nc(NCc2ccc(-c3nnn[nH]3)cc2)nc(Nc2cncnc2)n1 | BRD4 | 0 |
142,719,697 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | Nc1ccc(F)c(Cl)c1F | C#Cc1ccc(Nc2nc(Nc3ccc(F)c(Cl)c3F)nc(Nc3c(C(=O)N[Dy])sc4ncccc34)n2)cc1 | HSA | 0 |
92,482,636 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | CN1C(=O)Cc2cc(CN)ccc21.Cl | CN1C(=O)Cc2cc(CNc3nc(Nc4ccc5ncoc5c4)nc(N[C@@H](Cc4cc(F)c(F)c(F)c4)C(=O)N[Dy])n3)ccc21 | HSA | 0 |
292,211,675 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)cc(N)cc1F | NCC1(CO)CCOC1 | COc1c(F)cc(Nc2nc(NCC3(CO)CCOC3)nc(N3C[C@@H](O)C[C@@H]3C(=O)N[Dy])n2)cc1F | sEH | 0 |
35,314,448 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | Cl.NCCC1CC2(CCC2)CO1 | COc1ccc(C[C@H](Nc2nc(NCCc3nc(-c4ccccc4)c(C)s3)nc(NCCC3CC4(CCC4)CO3)n2)C(=O)N[Dy])cc1OC | sEH | 0 |
182,066,914 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCOc1cc(N)ccn1 | COc1cc(Br)ccc1N | CCOc1cc(Nc2nc(Nc3ccc(C(=O)N[Dy])c(C(=O)O)c3)nc(Nc3ccc(Br)cc3OC)n2)ccn1 | HSA | 0 |
256,236,907 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | COC1(C(F)(F)CN)CCOCC1.Cl | CS(=O)(=O)c1cccc(N)c1 | COC1(C(F)(F)CNc2nc(Nc3cccc(S(C)(=O)=O)c3)nc(N[C@H](CC(=O)N[Dy])c3ccc(C(F)(F)F)cc3)n2)CCOCC1 | HSA | 0 |
53,647,638 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | COc1ccc(Cl)c(N)c1.Cl | Nc1ncco1 | COc1ccc(Cl)c(Nc2nc(Nc3ncco3)nc(Nc3c(C(=O)N[Dy])ccc(C)c3C)n2)c1 | BRD4 | 0 |
212,714,604 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)c(Cl)c1 | NCc1cnc(-c2ccccc2)o1 | COc1ccc(Nc2nc(NCc3cnc(-c4ccccc4)o3)nc(Nc3cccc(F)c3C(=O)N[Dy])n2)c(Cl)c1 | BRD4 | 0 |
127,648,999 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1O | Nc1cc(-c2ccccc2)[nH]n1 | COC(=O)c1ccc(Nc2nc(Nc3cc(-c4ccccc4)[nH]n3)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)cc1O | HSA | 0 |
13,452,703 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)on1 | Cl.NCc1cc(F)c(Cl)cc1F | Cc1cc(Nc2nc(NCc3cc(F)c(Cl)cc3F)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)on1 | HSA | 0 |
238,703,755 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | CCOC(=O)c1cncnc1N | Nc1ccc(Cl)nc1Cl | CCOC(=O)c1cncnc1Nc1nc(Nc2ccc(Cl)nc2Cl)nc(NC2(CC(=O)N[Dy])CCCCC2)n1 | HSA | 0 |
38,424,331 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | COc1ccc([N+](=O)[O-])c(N)n1 | COc1cncc(Nc2nc(Nc3nc(OC)ccc3[N+](=O)[O-])nc(Nc3c(OC)cccc3C(=O)N[Dy])n2)c1 | HSA | 0 |
13,174,493 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOC(=O)c1ccc(O)c(N)c1 | C=CCSCCN | C=CCSCCNc1nc(Nc2cc(C(=O)OCC)ccc2O)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | sEH | 0 |
189,082,760 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCOc1cccc(F)c1 | Nc1nc(-c2ccc(Cl)cc2)cs1 | O=C(N[Dy])c1ccc(Nc2nc(NCCCOc3cccc(F)c3)nc(Nc3nc(-c4ccc(Cl)cc4)cs3)n2)c(C(F)(F)F)c1 | sEH | 0 |
54,677,845 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(C)(CCN)OC | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | COC(C)(CCNc1nc(NCCN2C(=O)c3ccccc3S2(=O)=O)nc(Nc2cc(C(=O)N[Dy])ccc2C)n1)OC | HSA | 0 |
24,106,848 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | Nc1cc(F)cc(F)c1 | CCc1cccc(Nc2nc(NCc3sc(N(C)C)nc3Cl)nc(Nc3cc(F)cc(F)c3)n2)c1C(=O)N[Dy] | BRD4 | 0 |
282,135,440 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)c(Cl)n1 | NCc1cccnc1OC(F)F | O=C(N[Dy])[C@@H]1CCCN1C(=O)[C@@H]1CCCN1c1nc(NCc2cccnc2OC(F)F)nc(Nc2ncc(Cl)c(Cl)n2)n1 | sEH | 0 |
10,618,397 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cccc(N2CCOCC2)c1 | Cc1n[nH]c(N)c1C | C=CC[C@H](Nc1nc(NCc2cccc(N3CCOCC3)c2)nc(Nc2[nH]nc(C)c2C)n1)C(=O)N[Dy] | sEH | 0 |
88,712,364 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1ncccc1C=O | O=Cc1cccnc1Nc1nc(NCC=Cc2cccnc2)nc(N[C@@H](CC2CC2)C(=O)N[Dy])n1 | BRD4 | 0 |
148,977,803 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)n1 | Nc1ncnc(=O)[nH]1 | O=C(N[Dy])c1cc(Br)cc(F)c1Nc1nc(NCc2cccc(C(F)(F)F)n2)nc(Nc2ncnc(=O)[nH]2)n1 | sEH | 0 |
243,308,532 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(Nc2ccc(Cl)c(C)c2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | BRD4 | 0 |
189,455,287 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | Cl.NCc1cc(Br)no1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cc(Br)no3)nc(Nc3ccc4ncoc4c3)n2)c(C(F)(F)F)c1 | HSA | 0 |
287,586,978 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1F | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(Nc2ncc(Cl)cc2F)nc(N2c3ccccc3C[C@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
263,639,320 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncnc2c1ncn2C1CCCCO1 | Cc1nn(C)c2ncc(CN)cc12.Cl | Cc1nn(C)c2ncc(CNc3nc(Nc4ncnc5c4ncn5C4CCCCO4)nc(N[C@@H](C/C=C/c4ccccc4)CC(=O)N[Dy])n3)cc12 | HSA | 0 |
32,355,916 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | NCCC(O)C1CCCC1 | Cl.NCc1nnc2c(=O)[nH]ccn12 | COc1cc(Nc2nc(NCCC(O)C3CCCC3)nc(NCc3nnc4c(=O)[nH]ccn34)n2)c(C(=O)N[Dy])c(OC)c1 | HSA | 0 |
23,783,688 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1 | Nc1nc2nc[nH]c2c(=O)[nH]1 | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(Nc2ccc(F)c(Cl)c2)nc(Nc2nc3nc[nH]c3c(=O)[nH]2)n1 | BRD4 | 0 |
219,672,098 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1cc(C2(CN)CCCO2)cn1 | NCc1cnc(-c2ccccc2)s1 | Cn1cc(C2(CNc3nc(NCc4cnc(-c5ccccc5)s4)nc(Nc4cnc(Cl)cc4C(=O)N[Dy])n3)CCCO2)cn1 | sEH | 0 |
277,099,527 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1[N+](=O)[O-] | N#Cc1ccc2nc(N)sc2c1 | Cc1cc(Nc2nc(Nc3nc4ccc(C#N)cc4s3)nc(N3Cc4ccccc4C[C@@H]3CC(=O)N[Dy])n2)ncc1[N+](=O)[O-] | BRD4 | 0 |
41,150,927 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1c2ccccc2nc2ccccc12 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | COc1nccc(C(=O)N[Dy])c1Nc1nc(NCCCc2nc3c(n2Cc2nccn2C)CCCC3)nc(Nc2c3ccccc3nc3ccccc23)n1 | sEH | 0 |
169,235,896 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cnc1Br | Cc1cc(N)n[nH]1 | Cc1cc(Nc2nc(Nc3cnc(Br)c(C)c3)nc(Nc3cc(Cl)ccc3C(=O)N[Dy])n2)n[nH]1 | HSA | 0 |
147,016,708 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | CN(C)c1nc(Cl)c(CNc2nc(Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)nc(Nc3c(Cl)cc(F)cc3C(=O)N[Dy])n2)s1 | HSA | 0 |
167,924,785 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CN1CC(CCN)CC1=O | Nc1nc(F)nc2nc[nH]c12 | CN1CC(CCNc2nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)nc(Nc3nc(F)nc4nc[nH]c34)n2)CC1=O | HSA | 0 |
156,730,130 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)F)cc1 | NCCc1ncc(Br)s1 | O=C(N[Dy])c1ccc(-n2cccn2)cc1Nc1nc(NCCc2ncc(Br)s2)nc(Nc2ccc(OC(F)F)cc2)n1 | sEH | 0 |
95,718,121 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(Br)c1 | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(Nc3ccc([N+](=O)[O-])c(Br)c3)nc(N[C@@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)cc1C(F)(F)F | HSA | 0 |
202,666,201 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | Nc1cn2nc(Cl)ccc2n1 | CC(=O)SCCNc1nc(Nc2cn3nc(Cl)ccc3n2)nc(Nc2ccc(I)cc2C(=O)N[Dy])n1 | HSA | 0 |
51,495,053 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COc1cnc(N)cn1 | CNC(=O)C(O)CN.Cl | CNC(=O)C(O)CNc1nc(Nc2cnc(OC)cn2)nc(Nc2c(C)cc(C)cc2C(=O)N[Dy])n1 | sEH | 0 |
61,596,205 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC1 | COc1c(N)ncnc1Cl | COc1c(Cl)ncnc1Nc1nc(NCCC2CC2)nc(N[C@H](CC(=O)N[Dy])c2ccccc2C)n1 | HSA | 0 |
207,940,687 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(Br)c1 | CC(CN)OC(C)(C)C.Cl | CC(CNc1nc(Nc2ccc([N+](=O)[O-])c(Br)c2)nc(Nc2cccc(-c3cccc(C(=O)N[Dy])c3)c2O)n1)OC(C)(C)C | HSA | 0 |
26,187,007 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(CN)CCC#N | Cc1nc(CCN)sc1C | COC(=O)CC(Nc1nc(NCCc2nc(C)c(C)s2)nc(NCC(C)(C)CCC#N)n1)C(=O)N[Dy] | HSA | 0 |
216,720,407 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1F | Cc1cc(N)n(-c2ccccc2)n1 | Cc1cc(Nc2nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])nc(Nc3cccnc3F)n2)n(-c2ccccc2)n1 | sEH | 0 |
1,045,740 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | Nc1ccc(F)cc1F | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(Nc2ccc(F)cc2F)nc(Nc2nc(Cl)ccc2Cl)n1 | BRD4 | 0 |
264,992,810 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc2c(cc1CN)OCO2 | Nc1ccc2nccn2c1 | COc1cc2c(cc1CNc1nc(Nc3ccc4nccn4c3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n1)OCO2 | sEH | 0 |
199,528,162 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CN)CC1 | Nc1ccc(F)c(Cl)c1 | CN1CCN(C(=O)CNc2nc(Nc3ccc(F)c(Cl)c3)nc(Nc3ccc(Cl)nc3C(=O)N[Dy])n2)CC1 | HSA | 0 |
165,543,846 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | CC(C)(C)OC(=O)N1CCN(c2ccccc2Nc2nc(Nc3nc(-c4cccnc4)cs3)nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)n2)CC1 | BRD4 | 0 |
166,977,257 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | COc1cnc(CN)cn1.Cl.Cl | Nc1ncnc(Cl)c1Cl | COc1cnc(CNc2nc(Nc3cc(C(=O)N[Dy])ccc3Cl)nc(Nc3ncnc(Cl)c3Cl)n2)cn1 | sEH | 0 |
22,185,652 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Cc1ccc(O)c(CN)n1.Cl.Cl | Cn1ccnc1N | CCOc1cc(Nc2nc(NCc3nc(C)ccc3O)nc(Nc3nccn3C)n2)c(Cl)cc1C(=O)N[Dy] | HSA | 0 |
234,752,071 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cl.Cl.NCc1nc2cnccc2s1 | CCOC(=O)c1cccnc1N | CCOC(=O)c1cccnc1Nc1nc(NCc2nc3cnccc3s2)nc(N2CC(C(=O)N[Dy])C2)n1 | HSA | 0 |
197,863,218 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2ccccc2o1 | Cl.NCC(=O)NC1CCC1 | O=C(CNc1nc(NCc2nc3ccccc3o2)nc(Nc2ccc(Cl)c(C(=O)N[Dy])c2)n1)NC1CCC1 | BRD4 | 0 |
185,443,409 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | COc1c(F)cc(N)cc1F | NCc1ccccc1N1CCOCC1 | COc1c(F)cc(Nc2nc(NCc3ccccc3N3CCOCC3)nc(Nc3ccc(C(=O)N[Dy])c(F)c3)n2)cc1F | sEH | 0 |
37,288,908 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COc1cc(F)ccc1N | CSSCCN.Cl | COc1ccc([C@H](Nc2nc(NCCSSC)nc(Nc3ccc(F)cc3OC)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
89,826,623 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCc1sncc1Br | O=C(N[Dy])[C@H](CCC1CCCCC1)Nc1nc(NCc2sncc2Br)nc(NCc2ccc(O)c3ncccc23)n1 | sEH | 0 |
146,956,259 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncccc2c1 | Nc1cccc(OCc2ccccc2)c1 | O=C(N[Dy])c1cc(F)cc(Cl)c1Nc1nc(Nc2cccc(OCc3ccccc3)c2)nc(Nc2ccc3ncccc3c2)n1 | sEH | 0 |
56,126,662 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCC1CC12CCOCC2 | COc1ccncc1CN | COc1ccncc1CNc1nc(NCC2CC23CCOCC3)nc(NC(CC(=O)N[Dy])c2ccc(C)cc2)n1 | HSA | 0 |
129,318,565 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1cc(C(F)(F)F)cnc1Cl | O=C(N[Dy])[C@@H]1C=C[C@H](Nc2nc(NCCC3CSC3)nc(Nc3cc(C(F)(F)F)cnc3Cl)n2)C1 | HSA | 0 |
77,215,385 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(=O)CCC2 | Cc1ccc(C)c(CN)n1 | Cc1ccc(C)c(CNc2nc(Nc3ccc4c(c3)C(=O)CCC4)nc(NC3(C(=O)N[Dy])CCC3)n2)n1 | sEH | 0 |
154,693,596 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(Nc3ncncc3Br)nc(Nc3c(I)cccc3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
74,954,701 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | Nc1ccc2c(c1)CCCC2=O | O=C1CCCc2cc(Nc3nc(Nc4cc(F)c(F)cc4[N+](=O)[O-])nc(NC(Cc4ccccc4)C(=O)N[Dy])n3)ccc21 | HSA | 0 |
57,218,371 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCC1CC2CC1C1CC21 | Cl.NCC1CC2CC1C1CC21 | Cc1ccc(C[C@H](Nc2nc(NCC3CC4CC3C3CC43)nc(NCC3CC4CC3C3CC43)n2)C(=O)N[Dy])cc1 | HSA | 0 |
252,507,775 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1c2ccccc2nc2ccccc12 | CN(C)C1(CN)CCSC1 | CN(C)C1(CNc2nc(Nc3c4ccccc4nc4ccccc34)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)CCSC1 | HSA | 0 |
162,765,257 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1[N+](=O)[O-] | Cl.NCC1CCCC1 | Cc1nc(Nc2nc(NCC3CCCC3)nc(Nc3cc(C(=O)O)cc(C(=O)N[Dy])c3)n2)ccc1[N+](=O)[O-] | sEH | 0 |
282,453,246 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)c1F | C=C(Cl)CN.Cl | C=C(Cl)CNc1nc(Nc2cccc(OC)c2F)nc(N2CSC[C@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
23,743,516 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1Br | COc1ccc2nnc(CN)n2n1 | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCc2nnc3ccc(OC)nn23)nc(Nc2cc(F)c(F)cc2Br)n1 | HSA | 0 |
221,460,535 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | COc1ccnc(N)c1 | COc1ccnc(Nc2nc(Nc3cncc(OC)n3)nc(Nc3cnccc3C(=O)N[Dy])n2)c1 | HSA | 0 |
3,231,128 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ncc(Cl)c(Cl)n1 | COC(=O)c1ccnc(N)c1 | C#CC[C@@](C)(Nc1nc(Nc2cc(C(=O)OC)ccn2)nc(Nc2ncc(Cl)c(Cl)n2)n1)C(=O)N[Dy] | sEH | 0 |
257,837,635 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | NC1=NC(=O)CS1 | Nc1ccc(-c2cnco2)cc1 | O=C1CSC(Nc2nc(Nc3ccc(-c4cnco4)cc3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)=N1 | HSA | 0 |
179,510,578 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cnn(Cc2ccccc2)c1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(NCc3cnn(Cc4ccccc4)c3)nc(Nc3cc4ccccc4cc3C(=O)N[Dy])n2)sc1Br | HSA | 0 |
16,096,642 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Nc1cc(Br)ccc1CO | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | CC(C)(C)OC(=O)N1C[C@@H](Nc2nc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)nc(Nc3cc(Br)ccc3CO)n2)[C@H](C(=O)N[Dy])C1 | HSA | 0 |
131,014,656 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)c1F | Nc1ccc(N2CCOCC2=O)cc1 | COc1cccc(Nc2nc(Nc3ccc(N4CCOCC4=O)cc3)nc(N[C@H]3CC[C@@H](C(=O)N[Dy])C3)n2)c1F | BRD4 | 0 |
213,633,401 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | CC(CCN)S(C)=O | CCC(CNc1nc(NCCC(C)S(C)=O)nc(Nc2cccc(I)c2C(=O)N[Dy])n1)Oc1ccccc1C | sEH | 0 |
181,772,697 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | CN1CC(CN)CC1=O | CN1CC(CNc2nc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)nc(Nc3ccc(Br)cc3C(=O)N[Dy])n2)CC1=O | BRD4 | 0 |
86,554,861 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc2n(n1)CCCO2 | NCC(c1cccc(F)c1)N1CCOCC1 | O=C(N[Dy])[C@H](Nc1nc(NCc2cc3n(n2)CCCO3)nc(NCC(c2cccc(F)c2)N2CCOCC2)n1)C1CCCCC1 | HSA | 0 |
48,525,646 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCCC1CCCC1(F)F | NCc1cc(C(F)F)on1 | Cc1cc(Br)c(Nc2nc(NCCC3CCCC3(F)F)nc(NCc3cc(C(F)F)on3)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
98,478,190 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1csc(N)n1 | Cc1nc(CCN)sc1C | Cc1csc(Nc2nc(NCCc3nc(C)c(C)s3)nc(N[C@@H](Cc3ccc(F)cc3)C(=O)N[Dy])n2)n1 | HSA | 0 |
101,143,543 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | Cl.Cl.N=C(N)CCCN | N=C(CCCN)Nc1nc(Nc2ccc(F)cn2)nc(N[C@@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | HSA | 0 |
4,284,683 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | Nc1ccc2nccn2c1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(Nc2cn[nH]c2)nc(Nc2ccc3nccn3c2)n1 | sEH | 0 |
109,226,551 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | Cl.NCC(F)(F)C(F)(F)F | COc1ccccc1OCCCCNc1nc(NCC(F)(F)C(F)(F)F)nc(N[C@@H](Cc2cscn2)C(=O)N[Dy])n1 | HSA | 0 |
141,606,551 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1C=O | CC(CCN)S(C)=O | CC(CCNc1nc(Nc2ncccc2C=O)nc(Nc2c(C(=O)N[Dy])cnn2-c2ccc(F)cc2)n1)S(C)=O | sEH | 0 |
37,500,091 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cl.N=C(N)CCCN | NCc1nc2c(s1)CCCCC2 | COc1ccc([C@H](Nc2nc(NCc3nc4c(s3)CCCCC4)nc(NC(=N)CCCN)n2)C(=O)N[Dy])cc1 | HSA | 0 |
279,901,719 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | NCCN1CC[C@@H](O)C1 | O=C(N[Dy])[C@@H]1CCCCN1c1nc(NCCN2CC[C@@H](O)C2)nc(Nc2cccc3ocnc23)n1 | BRD4 | 0 |
124,532,256 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(=O)oc2cc(N)ccc12 | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(Nc2ccc3c(C)cc(=O)oc3c2)nc(N[C@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
11,637,391 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCC1(O)CCSC1 | NCC1(O)CCSC1 | CC(=O)c1ccc(C[C@H](Nc2nc(NCC3(O)CCSC3)nc(NCC3(O)CCSC3)n2)C(=O)N[Dy])cc1 | HSA | 0 |
52,825,529 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(Br)n1 | N#Cc1c(N)sc2c1CCCC2 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCc2cn(C)nc2Br)nc(Nc2sc3c(c2C#N)CCCC3)n1 | sEH | 0 |
249,724,938 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(Br)ccc1N | Nc1ccc2c(c1)OCO2 | COc1cc(Br)ccc1Nc1nc(Nc2ccc3c(c2)OCO3)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | BRD4 | 0 |
256,352,019 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | C[Si](C)(C)C#Cc1ccc(N)cn1 | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | C[Si](C)(C)C#Cc1ccc(Nc2nc(NCc3nc4c(F)c(F)ccc4[nH]3)nc(N[C@H](CC(=O)N[Dy])c3ccc(C(F)(F)F)cc3)n2)cn1 | BRD4 | 0 |
266,025,668 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nc(Cl)c(Cl)nc1N | Cc1cnc(CN)o1.Cl | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(NCc2ncc(C)o2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1 | sEH | 0 |
203,560,263 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | NCC1CCCn2ccnc21 | O=C(N[Dy])c1cc(I)ccc1Nc1nc(NCC2CCCn3ccnc32)nc(Nc2ccc(F)cn2)n1 | BRD4 | 0 |
148,722,589 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | NCc1sncc1Br | O=C(N[Dy])c1cc(Br)cc(F)c1Nc1nc(NCc2sncc2Br)nc(NCC2CC(=O)N(Cc3ccccc3)C2)n1 | HSA | 0 |
140,013,981 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2CC1C1CC21 | COC(=O)c1cnccc1N | COC(=O)c1cnccc1Nc1nc(NCC2CC3CC2C2CC32)nc(Nc2c(C(=O)O)cccc2C(=O)N[Dy])n1 | BRD4 | 0 |
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