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 |
|---|---|---|---|---|---|---|
258,896,700 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Cn1ncc2cc(N)ccc21 | NCc1cnc(-c2ccccc2)s1 | Cn1ncc2cc(Nc3nc(NCc4cnc(-c5ccccc5)s4)nc(N[C@H](CC(=O)N[Dy])c4cccc(Cl)c4)n3)ccc21 | BRD4 | 1 |
123,189,062 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | C=CCSCCN | C=CCSCCNc1nc(NCCS(=O)(=O)N2CC(C)OC(C)C2)nc(N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | sEH | 1 |
81,984,818 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc([N+](=O)[O-])c(N)n1 | Cn1nnc(N)n1 | COc1ccc([N+](=O)[O-])c(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nnn(C)n3)n2)n1 | sEH | 1 |
55,551,666 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Cl | Cl.Cn1cc(N)ccc1=O | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(Nc2ccc(=O)n(C)c2)nc(Nc2nccnc2Cl)n1 | BRD4 | 1 |
104,334,529 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1c(F)cccc1F | Nc1ncnc2[nH]ncc12 | O=C(N[Dy])[C@H](Cc1cccnc1)Nc1nc(Nc2c(F)cccc2F)nc(Nc2ncnc3[nH]ncc23)n1 | HSA | 1 |
82,192,985 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | Cc1nc(N)ccc1Cl | Cc1nc(Nc2nc(NCCn3cnc4ccsc4c3=O)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)ccc1Cl | sEH | 1 |
131,289,842 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC12CC3CC(CC(C3)C1)C2 | Nc1ccc2nccnc2c1Br | O=C(N[Dy])[C@@H]1CC[C@H](Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(Nc3ccc4nccnc4c3Br)n2)C1 | sEH | 1 |
81,847,637 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | Cl.NCCNC(N)=O | CN(C)c1nc(Cl)c(CNc2nc(NCCNC(N)=O)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)s1 | sEH | 1 |
166,802,672 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1ncnc(=O)[nH]1 | CCOC(=O)c1ncccc1Nc1nc(Nc2ncnc(=O)[nH]2)nc(Nc2cc(C(=O)N[Dy])ccc2Cl)n1 | sEH | 1 |
285,859,742 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | N#Cc1c[nH]nc1N | Cc1ccncc1Nc1nc(Nc2n[nH]cc2C#N)nc(N2Cc3ccccc3C[C@H]2C(=O)N[Dy])n1 | sEH | 1 |
91,887,125 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)nnc1Cl | NCC1CN2CCN1CC2 | Cc1cc(Nc2nc(NCC3CN4CCN3CC4)nc(N[C@@H](Cc3cc(F)c(F)c(F)c3)C(=O)N[Dy])n2)nnc1Cl | sEH | 1 |
1,365,427 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(O)c(N)c1 | N#Cc1nc[nH]c1N | C#CC[C@@H](Nc1nc(Nc2cc(OC)ccc2O)nc(Nc2[nH]cnc2C#N)n1)C(=O)N[Dy] | HSA | 1 |
188,044,485 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc(Cl)s1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCc3cnc(Cl)s3)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)cc1 | BRD4 | 1 |
267,794,340 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COc1ccc([N+](=O)[O-])c(N)n1 | COc1ccc([N+](=O)[O-])c(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)n1 | BRD4 | 1 |
81,966,692 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | COc1ccc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC(O)c3ccc(Cl)s3)n2)c(C)c1OC | sEH | 1 |
243,726,140 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCN1CCC2(C1)OCCO2 | Nc1ccc(Cl)c(C(F)(F)F)c1 | O=C(C[C@@H](Cc1ccc(Br)cc1)Nc1nc(NCCN2CCC3(C2)OCCO3)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1)N[Dy] | sEH | 1 |
200,633,613 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | Cn1nccc1[C@@H]1OCC[C@H]1CN | CNC(=O)c1ccc(Nc2nc(NC[C@@H]3CCO[C@H]3c3ccnn3C)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)cc1F | BRD4 | 1 |
280,650,085 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1nccc2cccnc12 | O=C(N[Dy])[C@@H]1CCCN1c1nc(NCc2cnc3n2CCOC3)nc(Nc2nccc3cccnc23)n1 | HSA | 1 |
174,103,380 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cn1cc(C(F)F)c(CN)n1 | Cn1cc(C(F)F)c(CNc2nc(Nc3cc(F)c(F)cc3C(=O)N[Dy])nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)n1 | BRD4 | 1 |
188,343,914 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(O)CCC2 | Nc1cc2cccnc2c2ncccc12 | O=C(N[Dy])c1ccc(Nc2nc(Nc3ccc4c(c3)C(O)CCC4)nc(Nc3cc4cccnc4c4ncccc34)n2)cc1 | sEH | 1 |
51,183,964 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc2cccnc12 | Nc1ccc(F)cc1Cl | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(Nc2ccc(F)cc2Cl)nc(Nc2nccc3cccnc23)n1 | HSA | 1 |
264,413,489 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | COc1ccc(Cl)c(N)c1.Cl | COc1ccc(Cl)c(Nc2nc(NCCC3CSC3)nc(N[C@H](CC(=O)N[Dy])Cc3c(F)c(F)c(F)c(F)c3F)n2)c1 | sEH | 1 |
81,850,823 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN(CC(F)(F)F)C(=O)CN.Cl | COc1ccc([N+](=O)[O-])c(N)n1 | COc1ccc([N+](=O)[O-])c(Nc2nc(NCC(=O)N(C)CC(F)(F)F)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
202,051,322 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCc1ccc(CN2CCCC2=O)cc1 | O=C(N[Dy])c1cc(F)ccc1Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(NCc2ccc(O)c3ncccc23)n1 | sEH | 1 |
106,162,207 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Nc1nc[nH]n1 | O=C(N[Dy])[C@H](Cc1cccs1)Nc1nc(NC[C@@H]2CCO[C@H]2c2cn[nH]c2)nc(Nc2nc[nH]n2)n1 | HSA | 1 |
72,061,774 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(CCN)CC1 | Nc1cc[nH]n1 | CN1CCN(CCNc2nc(Nc3cc[nH]n3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)CC1 | HSA | 1 |
75,142,881 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cc1[N+](=O)[O-] | CN1CC(CCN)CC1=O | CN1CC(CCNc2nc(Nc3ncc(F)cc3[N+](=O)[O-])nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)CC1=O | BRD4 | 1 |
192,400,781 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | CC1CCc2nc(CN)sc2C1 | CC1CCc2nc(CNc3nc(NCc4ccnc(C(N)=O)c4)nc(Nc4ccc(C(=O)N[Dy])cc4O)n3)sc2C1 | sEH | 1 |
81,748,049 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)C(=O)N1CCCC1 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | CC(C)(CNc1nc(NCc2ccc(-c3nnn[nH]3)cc2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)C(=O)N1CCCC1 | sEH | 1 |
146,886,710 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | CC(CN)c1nccs1 | CC(CNc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2c(Cl)cc(F)cc2C(=O)N[Dy])n1)c1nccs1 | sEH | 1 |
123,144,860 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | CC1CN(S(=O)(=O)CCN)CC(C)O1 | CC1CN(S(=O)(=O)CCNc2nc(NCC(C)(C)CCC#N)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)CC(C)O1 | sEH | 1 |
64,516,089 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COc1c(N)cccc1F | NCc1cccs1 | COc1c(F)cccc1Nc1nc(NCc2cccs2)nc(N[C@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1 | BRD4 | 1 |
17,441,359 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | C=C(Cl)CN.Cl | Nc1nnn[nH]1 | C=C(Cl)CNc1nc(Nc2nnn[nH]2)nc(NC(CC(C)C)C(=O)N[Dy])n1 | HSA | 1 |
61,228,647 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC1(OC)CC(CN)C1 | COC(=O)c1ccc(N)cc1C | COC(=O)c1ccc(Nc2nc(NCC3CC(OC)(OC)C3)nc(N[C@H](CC(=O)N[Dy])c3ccccc3C)n2)cc1C | BRD4 | 1 |
238,224,254 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | N#Cc1ncc(N)cc1C(F)(F)F | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | N#Cc1ncc(Nc2nc(NCC3(CC(=O)N[Dy])CCCCC3)nc(NCC3(O)C4C5CC6C7C5CC4C7C63)n2)cc1C(F)(F)F | sEH | 1 |
218,760,051 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | Cn1cc(N)cn1 | Cn1cc(Nc2nc(Nc3ccnc(C(=O)N[Dy])c3)nc(Nc3cc(Cl)ncn3)n2)cn1 | BRD4 | 1 |
129,946,639 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)CC1(CN)CCOCC1.Cl | Cl.Cl.NCc1nc2c(s1)CCC2 | CS(=O)(=O)CC1(CNc2nc(NCc3nc4c(s3)CCC4)nc(N[C@H]3CCC[C@@H]3C(=O)N[Dy])n2)CCOCC1 | HSA | 1 |
71,910,031 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | NCc1cc2c(s1)CCSC2 | C#Cc1ccc(Nc2nc(NCc3cc4c(s3)CCSC4)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)cc1 | HSA | 1 |
206,383,690 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | COc1ccc(N)nc1 | COc1ccc(Nc2nc(NCC=Cc3cccnc3)nc(Nc3ccc4cc(C(=O)N[Dy])ccc4c3)n2)nc1 | HSA | 1 |
74,975,338 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(C(=O)N2CCOCC2)cc1 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | HSA | 1 |
218,465,811 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC1 | Cl.NCCn1cnc2sccc2c1=O | O=C(N[Dy])c1cc(Nc2nc(NCCn3cnc4sccc4c3=O)nc(NCC3CCCC3)n2)ccn1 | BRD4 | 1 |
122,907,915 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(C(F)(F)F)c1 | Cl.Cl.NCC(O)c1ccncc1 | O=C(N[Dy])[C@@H](Cc1ccc(Cl)cc1)Nc1nc(NCC(O)c2ccncc2)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1 | BRD4 | 1 |
17,214,329 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(F)ccn1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | CC(C)(C)OCC(Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2cc(F)ccn2)n1)C(=O)N[Dy] | sEH | 1 |
273,785,980 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Cc1c(Br)cncc1CN.Cl.Cl | Cl.Cl.Cn1cncc1CN | Cc1c(Br)cncc1CNc1nc(NCc2cncn2C)nc(N[C@@H](CC(=O)N[Dy])c2ccc(F)cc2)n1 | HSA | 1 |
270,684,755 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | O=C(C[C@H](Cc1ccc(I)cc1)Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2nc(OCc3ccccc3)c3nc[nH]c3n2)n1)N[Dy] | sEH | 1 |
278,468,758 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCc1cnc2n1CCOC2 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3ccc(CC(=O)N[Dy])cc3)n2)c1 | HSA | 1 |
191,156,387 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)[nH]n1 | sEH | 1 |
209,835,763 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COc1ccc(CNc2nc(NCc3cnc4n3CCOC4)nc(Nc3cccc(C(=O)N[Dy])c3)n2)cc1CN1CCOCC1 | HSA | 1 |
210,360,303 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC#CCN | NCc1ccc(CN2CCCC2=O)cc1 | CCC#CCNc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(Nc2cccc(C(=O)N[Dy])c2C(=O)O)n1 | BRD4 | 1 |
123,228,870 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOc1cc(N)ccn1 | Cc1cc(CN)c(C)s1 | CCOc1cc(Nc2nc(NCc3cc(C)sc3C)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)ccn1 | BRD4 | 1 |
83,546,078 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | CC(C)c1nc(N)sc1Br | CC(C)c1nc(Nc2nc(NCC3CCC(C(F)F)CC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)sc1Br | sEH | 1 |
246,839,708 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | CS(=O)(=O)Nc1ccc(-c2csc(Nc3nc(NCCS(=O)(=O)c4ccc(Cl)cc4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(Cl)cc4)n3)n2)cc1 | sEH | 1 |
29,923,453 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCCN1CC[C@@H](O)C1 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCCN2CC[C@@H](O)C2)nc(NCc2cncc(F)c2)n1 | HSA | 1 |
32,076,652 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Cl.Cl.NCCn1cccnc1=O | COC(=O)c1sccc1N | COC(=O)c1sccc1Nc1nc(NCCn2cccnc2=O)nc(Nc2cc(OC)cc(OC)c2C(=O)N[Dy])n1 | HSA | 1 |
270,945,289 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CN2CCN1CC2 | Nc1n[nH]c2ncccc12 | O=C(C[C@H](Cc1ccc(I)cc1)Nc1nc(NCC2CN3CCN2CC3)nc(Nc2n[nH]c3ncccc23)n1)N[Dy] | HSA | 1 |
228,838,659 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | Nc1ncccc1C=O | CC(C)c1nnc([C@H]2C[C@H](CNc3nc(Nc4ncccc4C=O)nc(Nc4ncc(Br)cc4C(=O)N[Dy])n3)[C@H](O)C2)[nH]1 | BRD4 | 1 |
273,450,919 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nnc(S)s1 | Nc1nc2cc(Br)ccn2n1 | O=C(C[C@H](Cc1cccs1)Nc1nc(Nc2nc3cc(Br)ccn3n2)nc(Nc2nnc(S)s2)n1)N[Dy] | HSA | 1 |
111,651,297 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(Br)n1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(CNc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@H](C(=O)N[Dy])C3CC3)n2)c(Br)n1 | BRD4 | 1 |
82,842,320 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | NCc1cnns1 | CC(C)Cn1cnc2c(Nc3nc(NCc4cnns4)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)nc3ccccc3c21 | sEH | 1 |
217,196,673 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(C#N)cc1N | NCCS(=O)Cc1ccccc1 | Cc1ccc(C#N)cc1Nc1nc(NCCS(=O)Cc2ccccc2)nc(Nc2cccnc2C(=O)N[Dy])n1 | BRD4 | 1 |
41,869,546 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cl.NCC=Cc1cccnc1 | COC(=O)c1cscc1N.Cl | COC(=O)c1cscc1Nc1nc(NCC=Cc2cccnc2)nc(Nc2cc(S(C)(=O)=O)ccc2C(=O)N[Dy])n1 | HSA | 1 |
270,829,831 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(F)c(Cl)cc1F | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | O=C(C[C@H](Cc1ccc(I)cc1)Nc1nc(NCc2cc(F)c(Cl)cc2F)nc(Nc2cc(Cl)nc(Cl)c2[N+](=O)[O-])n1)N[Dy] | HSA | 1 |
65,202,416 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | NCc1cn2cc(Cl)ccc2n1 | N#Cc1ccc(C[C@@H](Nc2nc(NCc3cn4cc(Cl)ccc4n3)nc(Nc3ccc(N4CCC=C(N5CCOCC5)C4=O)cc3)n2)C(=O)N[Dy])cc1 | sEH | 1 |
82,331,459 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | O=C(N[Dy])C1CCC(CNc2nc(NCCS(=O)(=O)c3ccc(Cl)cc3)nc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)n2)CC1 | sEH | 1 |
285,261,618 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c([N+](=O)[O-])c1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3ccc(F)c([N+](=O)[O-])c3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
82,757,783 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)c(Cl)n1 | CCSC1CCC1(O)CN | CCSC1CCC1(O)CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ncc(Cl)c(Cl)n2)n1 | sEH | 1 |
118,532,475 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1cc(Cl)nnc1Cl | O=C(N[Dy])[C@@H](Cc1cc(F)cc(F)c1)Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2cc(Cl)nnc2Cl)n1 | BRD4 | 1 |
187,648,026 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | C=CCOCCCN | C=CCOCCCNc1nc(NCc2ccc(OC)c(OC)c2C)nc(Nc2ccc(C(=O)N[Dy])cc2)n1 | BRD4 | 1 |
84,438,059 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Nc1c(F)cccc1F | O=C(N[Dy])c1cccc(CNc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(Nc3c(F)cccc3F)n2)c1 | sEH | 1 |
246,224,366 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | C=C(C)COCCN.Cl | Cc1cc2cc(CN)ccc2[nH]1 | C=C(C)COCCNc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1 | sEH | 1 |
128,932,234 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(N[C@H]3C=C[C@@H](C(=O)N[Dy])C3)n2)on1 | HSA | 1 |
18,756,132 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1c(N)cccc1F | NCc1cc2c(s1)CCSC2 | COc1c(F)cccc1Nc1nc(NCc2cc3c(s2)CCSC3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | BRD4 | 1 |
81,959,453 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | Cn1cc(C2(CN)CCCO2)cn1 | COc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(c4cnn(C)c4)CCCO3)n2)ccn1 | sEH | 1 |
19,295,910 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCN1CC2CCC1C2 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CC(OC(C)(C)C)C(Nc1nc(NCCN2CC3CCC2C3)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)C(=O)N[Dy] | BRD4 | 1 |
191,683,621 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | O=C(N[Dy])c1ccc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3cncc(Cl)n3)n2)c(F)c1 | HSA | 1 |
8,502,384 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1c(N)cccc1F | C=CCC[C@@H](Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2cccc(F)c2C)n1)C(=O)N[Dy] | BRD4 | 1 |
7,016,281 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCCc1nc2c(s1)COCC2 | Cl.Cl.NCc1cncc(F)c1 | C=CCC(Nc1nc(NCCc2nc3c(s2)COCC3)nc(NCc2cncc(F)c2)n1)C(=O)N[Dy] | HSA | 1 |
82,212,125 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(NCc3cn4cc(Br)ccc4n3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)sc1Br | sEH | 1 |
116,816,760 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | NCc1ccc2[nH]ccc2c1 | COc1cc(Nc2nc(NCc3ccc4[nH]ccc4c3)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)ccn1 | BRD4 | 1 |
70,236,274 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cl.NCc1cncc(F)c1 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(NCc4cncc(F)c4)nc(N[C@@H](CC(=O)N[Dy])Cc4cccc(C#N)c4)n3)cc2)ccn1 | HSA | 1 |
82,507,379 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | Nc1ncc(Cl)nc1Cl | O=C(N[Dy])C1CCC(CNc2nc(NCc3c[nH]c4ccccc34)nc(Nc3ncc(Cl)nc3Cl)n2)CC1 | sEH | 1 |
96,365,923 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1ncc(-c2ccccc2)s1 | O=C(N[Dy])[C@H](Cc1ccc(Cl)cc1Cl)Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2ncc(-c3ccccc3)s2)n1 | HSA | 1 |
83,447,954 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccsc1C(F)(F)F | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(NCc3ccsc3C(F)(F)F)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c1C | sEH | 1 |
288,418,421 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | Cl.Cl.N=C(N)CCCN | N=C(CCCN)Nc1nc(NCc2c(F)cccc2N2CCCC2)nc(N2C3CCCCC3C[C@@H]2C(=O)N[Dy])n1 | sEH | 1 |
82,190,819 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cc(C2CC2)nn1 | Nc1cn2nc(Cl)ccc2n1 | O=C(N[Dy])C1CCC(CNc2nc(NCCn3cc(C4CC4)nn3)nc(Nc3cn4nc(Cl)ccc4n3)n2)CC1 | sEH | 1 |
90,182,679 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | O=C(N[Dy])[C@H](CCC1CCCCC1)Nc1nc(NCC(O)c2ccc(Cl)s2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1 | BRD4 | 1 |
47,292,504 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | COc1nc(Br)ccc1N | COc1nc(Br)ccc1Nc1nc(NCCCc2nnc(C)s2)nc(Nc2cc(C(=O)N[Dy])c(Br)cc2C)n1 | BRD4 | 1 |
82,549,361 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1c2ccccc2nc2ccccc12 | N#CC1=C(N)CCC1 | N#CC1=C(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3c4ccccc4nc4ccccc34)n2)CCC1 | sEH | 1 |
160,150,867 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#CCOc1cccc(CN)c1.Cl | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | C#CCOc1cccc(CNc2nc(NCCN3C(=O)SC(=Cc4cccs4)C3=O)nc(Nc3cc(Br)ccc3C(=O)N[Dy])n2)c1 | HSA | 1 |
186,395,790 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | Nc1cc(Cl)c(O)c(Cl)c1 | CCC(CNc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(Nc2ccc(C(=O)N[Dy])c([N+](=O)[O-])c2)n1)Oc1ccccc1C | BRD4 | 1 |
73,503,827 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CN(C)C1(CN)CCSC1 | CN(C)C1(CNc2nc(NCc3cncc(F)c3)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)CCSC1 | sEH | 1 |
180,778,789 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | NCc1cn2cc(Cl)ccc2n1 | O=C(N[Dy])c1cc(Nc2nc(NCc3cn4cc(Cl)ccc4n3)nc(Nc3cn[nH]c3)n2)ccc1Br | HSA | 1 |
83,872,502 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncco1 | Cl.NCC(F)(F)C(N)=O | NC(=O)C(F)(F)CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ncco2)n1 | sEH | 1 |
60,575,978 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.NCc1cnc2n1CCOC2 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3cccc(C)c3C(=O)N[Dy])n2)c1 | sEH | 1 |
217,015,429 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCCOC1 | Cc1cc2cc(CN)ccc2[nH]1 | COC(CNc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(Nc2cccnc2C(=O)N[Dy])n1)C1CCCOC1 | HSA | 1 |
83,608,073 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)n1 | Nc1nc(-c2ccccc2Cl)cs1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3cccc(C(F)(F)F)n3)nc(Nc3nc(-c4ccccc4Cl)cs3)n2)CC1 | sEH | 1 |
28,192,797 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1ccc2c(c1)CNC2=O | Cc1ccc(CN)c(OC2CCOC2)c1 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCc3ccc(C)cc3OC3CCOC3)nc(Nc3ccc4c(c3)CNC4=O)n2)c1 | BRD4 | 1 |
119,891,540 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | NCc1cc(F)cc(F)c1 | CC(CNc1nc(NCc2cc(F)cc(F)c2)nc(N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
53,924,062 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Cl.NC1CCC(=O)CC1 | Cl.Cl.Cn1cncc1CN | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3cncn3C)nc(NC3CCC(=O)CC3)n2)c1C | HSA | 1 |
83,219,411 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)nc1N | Cl.NCCC(=O)NCc1ccccc1 | Cc1cnc(Cl)nc1Nc1nc(NCCC(=O)NCc2ccccc2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
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