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 |
|---|---|---|---|---|---|---|
233,170,387 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | CC(=O)c1ccc(N)c(F)c1 | Nc1cc[nH]n1 | CC(=O)c1ccc(Nc2nc(Nc3cc[nH]n3)nc(N3CCC(C(=O)N[Dy])C3)n2)c(F)c1 | HSA | 0 |
4,619,010 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(CN)cc1C#N.Cl | Cc1ccc(N)cc1Br | C#CC[C@H](Nc1nc(NCc2ccc(OC)c(C#N)c2)nc(Nc2ccc(C)c(Br)c2)n1)C(=O)N[Dy] | BRD4 | 0 |
173,938,696 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccc(N)n1 | Nc1nc(F)nc2nc[nH]c12 | N#Cc1cccc(Nc2nc(Nc3cc(F)c(F)cc3C(=O)N[Dy])nc(Nc3nc(F)nc4nc[nH]c34)n2)n1 | HSA | 0 |
200,985,331 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncccc1F | CN(Cc1ccco1)Cc1ccccc1CN | CN(Cc1ccco1)Cc1ccccc1CNc1nc(NCc2ncccc2F)nc(Nc2ccc(F)c(C(=O)N[Dy])c2F)n1 | HSA | 0 |
31,879,428 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | COc1ccnc(N)c1 | NCC1CCCn2ccnc21 | COc1ccnc(Nc2nc(NCC3CCCn4ccnc43)nc(Nc3cc(OC)cc(OC)c3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
47,984,332 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | COCC1(CN)CCCCC1 | COCC1(CNc2nc(NC[C@H]3C[C@H](c4nnc(C(C)C)[nH]4)C[C@H]3O)nc(Nc3c(Br)cc(C)cc3C(=O)N[Dy])n2)CCCCC1 | HSA | 0 |
6,181,722 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1(CO)CC=CC1 | Cl.NCC1CCCC2(CCC2)C1O | C=CCC(CC=C)(Nc1nc(NCC2CCCC3(CCC3)C2O)nc(NCC2(CO)CC=CC2)n1)C(=O)N[Dy] | BRD4 | 0 |
100,031,327 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(C(F)(F)F)c1 | Cc1nccn1-c1ncccc1CN | Cc1nccn1-c1ncccc1CNc1nc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc(N[C@@H](Cc2ccc(F)cc2F)C(=O)N[Dy])n1 | sEH | 0 |
25,157,856 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | CCN1CCN(Cc2ccc(N)nc2)CC1 | Nc1cc(Cl)ccn1 | CCN1CCN(Cc2ccc(Nc3nc(Nc4cc(Cl)ccn4)nc(N(C)[C@@H](CC4CCCCC4)C(=O)N[Dy])n3)nc2)CC1 | BRD4 | 0 |
262,720,899 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | NCc1ccncn1 | CN1CCO[C@@H](CNc2nc(NCc3ccncn3)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)[C@@H]1c1cnn(C)c1 | BRD4 | 0 |
130,190,608 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C1CC1 | Cl.NCCCNC(=O)C1CCC1 | O=C(NCCCNc1nc(NCC(F)(F)C2CC2)nc(N[C@H]2CCC[C@@H]2C(=O)N[Dy])n1)C1CCC1 | HSA | 0 |
58,952,719 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCON(C)C(=O)CN.Cl | Cl.NCC(=O)NC1CCC1 | CCON(C)C(=O)CNc1nc(NCC(=O)NC2CCC2)nc(Nc2c(C)cccc2C(=O)N[Dy])n1 | HSA | 0 |
213,009,950 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(C(N)=O)=NO1 | COc1ccc(C(CN)N2CCOCC2)cc1OC | COc1ccc(C(CNc2nc(NCC3CC(C(N)=O)=NO3)nc(Nc3cccc(F)c3C(=O)N[Dy])n2)N2CCOCC2)cc1OC | sEH | 0 |
278,633,127 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | NCC(O)COc1cccc(Cl)c1Cl | O=C(Cc1ccc(Nc2nc(NCc3ccccc3CS(=O)(=O)N3CCOCC3)nc(NCC(O)COc3cccc(Cl)c3Cl)n2)cc1)N[Dy] | BRD4 | 0 |
182,156,594 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCC1 | COc1ccncc1CN | COc1ccncc1CNc1nc(NCC2(OC)CCC2)nc(Nc2ccc(C(=O)N[Dy])c(C(=O)O)c2)n1 | sEH | 0 |
172,439,498 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ncccc1N | Cl.NCc1cnc(Cl)s1 | COc1ncccc1Nc1nc(NCc2cnc(Cl)s2)nc(Nc2cc(F)c(Br)cc2C(=O)N[Dy])n1 | sEH | 0 |
116,687,219 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCON(CC)C(=O)CN.Cl | CCOc1cc2c(cc1CN)OC(C)C2.Cl | CCOc1cc2c(cc1CNc1nc(NCC(=O)N(CC)OCC)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n1)OC(C)C2 | sEH | 0 |
164,174,747 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | NCC1CCCCC(F)(F)C1 | N#Cc1cccc(N)n1 | N#Cc1cccc(Nc2nc(NCC3CCCCC(F)(F)C3)nc(Nc3cc(C(=O)N[Dy])ccc3Br)n2)n1 | sEH | 0 |
205,920,754 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | C=C(C)COCCN.Cl | Cl.NCc1nc(-c2ccco2)n[nH]1 | C=C(C)COCCNc1nc(NCc2nc(-c3ccco3)n[nH]2)nc(Nc2ccc3cc(C(=O)N[Dy])ccc3c2)n1 | HSA | 0 |
213,699,539 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(c2ccc(N)cc2F)CC1 | CC1Cc2cc(CN)ccc2O1 | CC1Cc2cc(CNc3nc(Nc4ccc(N5CCN(C)CC5)c(F)c4)nc(Nc4cccc(I)c4C(=O)N[Dy])n3)ccc2O1 | sEH | 0 |
57,905,929 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CNC(=O)C(O)CN.Cl | Cl.Cl.NCc1nccc2[nH]ccc12 | CNC(=O)C(O)CNc1nc(NCc2nccc3[nH]ccc23)nc(Nc2ccc(C)cc2C(=O)N[Dy])n1 | HSA | 0 |
250,416,171 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cn1 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc(Nc4ccc(N5CCOCC5)cn4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(I)cc4)n3)cn2)CC1 | BRD4 | 0 |
94,986,162 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCCOC1 | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | COC(CNc1nc(NCC2(N3CCOCC3)CCOCC2)nc(N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1)C1CCCOC1 | BRD4 | 0 |
60,686,461 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | NCCC1CSC1 | COc1cnc(CN)cn1.Cl.Cl | COc1cnc(CNc2nc(NCCC3CSC3)nc(Nc3cccc(C)c3C(=O)N[Dy])n2)cn1 | HSA | 0 |
19,473,133 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)CC(=O)N2 | N#Cc1cnn(-c2ccccc2)c1N | CC(OC(C)(C)C)C(Nc1nc(Nc2ccc3c(c2)CC(=O)N3)nc(Nc2c(C#N)cnn2-c2ccccc2)n1)C(=O)N[Dy] | HSA | 0 |
63,940,489 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCC12CCCC(CO1)C2 | Nc1ccncn1 | N#Cc1ccc(C[C@@H](CC(=O)N[Dy])Nc2nc(NCC34CCCC(CO3)C4)nc(Nc3ccncn3)n2)cc1 | HSA | 0 |
263,113,813 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Nc1nnn[nH]1 | O=C(C[C@H](C/C=C/c1ccccc1)Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2nnn[nH]2)n1)N[Dy] | HSA | 0 |
16,682,427 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(C#N)c(N)s1 | Nc1cc(F)ccn1 | Cc1cc(C#N)c(Nc2nc(Nc3cc(F)ccn3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)s1 | BRD4 | 0 |
188,665,019 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1O | CC(O)(CN)c1ccsc1 | COC(=O)c1ccc(Nc2nc(NCC(C)(O)c3ccsc3)nc(Nc3ccc(C(=O)N[Dy])cc3C(F)(F)F)n2)cc1O | sEH | 0 |
41,943,389 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCC(=O)NCc1ccncc1 | Nc1ccc(Cl)nc1 | CS(=O)(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCC(=O)NCc3ccncc3)nc(Nc3ccc(Cl)nc3)n2)c1 | sEH | 0 |
225,541,914 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | Cc1sc(C)c(CN)c1Br.Cl | CC(=O)SCCNc1nc(NCc2c(C)sc(C)c2Br)nc(Nc2nc3cc(C(=O)N[Dy])ccc3[nH]2)n1 | BRD4 | 0 |
221,649,965 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | CC(CN)c1nccs1 | CC(CNc1nc(NCCn2cnc3ccsc3c2=O)nc(Nc2cnccc2C(=O)N[Dy])n1)c1nccs1 | sEH | 0 |
169,464,040 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCN1C(=O)CCC1=O | N#Cc1ccccc1N | N#Cc1ccccc1Nc1nc(NCCCN2C(=O)CCC2=O)nc(Nc2cc(Cl)ccc2C(=O)N[Dy])n1 | HSA | 0 |
53,773,848 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Cc1ccc(Cl)c(N)c1 | NCCC(=O)NCc1ccncc1 | Cc1ccc(Cl)c(Nc2nc(NCCC(=O)NCc3ccncc3)nc(Nc3c(C(=O)N[Dy])ccc(C)c3C)n2)c1 | BRD4 | 0 |
258,229,791 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | CC(C)(C#N)c1ccc(N)cc1 | NC1COC1 | CC(C)(C#N)c1ccc(Nc2nc(NC3COC3)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)cc1 | BRD4 | 0 |
208,955,367 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nnc1Cl | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(Nc3cc(Cl)nnc3Cl)nc(Nc3cccc(Br)c3C(=O)N[Dy])n2)nc1C | BRD4 | 0 |
81,410,335 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | Nc1ccc(C(=O)N2CCOCC2)cc1 | O=C(c1ccc(Nc2nc(NC[C@@H]3C[C@@H]4C=C[C@H]3C4)nc(NC3(C(=O)N[Dy])CCc4ccccc43)n2)cc1)N1CCOCC1 | HSA | 0 |
87,290,420 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1ncccc1CN.Cl.Cl | CNC(=O)COCCN.Cl | CNC(=O)COCCNc1nc(NCc2cccnc2N(C)C)nc(N[C@@H](C/C=C/c2ccccc2)C(=O)N[Dy])n1 | sEH | 0 |
53,661,334 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | COc1ccc([N+](=O)[O-])c(N)n1 | Nc1ccc2c(c1)CC(=O)N2 | COc1ccc([N+](=O)[O-])c(Nc2nc(Nc3ccc4c(c3)CC(=O)N4)nc(Nc3c(C(=O)N[Dy])ccc(C)c3C)n2)n1 | HSA | 0 |
215,023,003 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(Cl)n1 | Nc1ccsc1.O=C(O)C(=O)O | Cc1ccc(Nc2nc(Nc3ccsc3)nc(Nc3cccc([N+](=O)[O-])c3C(=O)N[Dy])n2)c(Cl)n1 | HSA | 0 |
160,422,867 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)nc1 | Nc1n[nH]c2ncccc12 | COc1ccc(Nc2nc(Nc3cc(Br)ccc3C(=O)N[Dy])nc(Nc3n[nH]c4ncccc34)n2)nc1 | BRD4 | 0 |
36,840,258 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ccc(-n2cncn2)cc1 | Nc1ccc(-c2cnco2)cc1 | COc1ccc(Nc2nc(Nc3ccc(-c4cnco4)cc3)nc(Nc3ccc(-n4cncn4)cc3)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
213,064,915 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccn[nH]1 | Nc1nc(-c2ccccc2Cl)cs1 | O=C(NCCNc1nc(Nc2nc(-c3ccccc3Cl)cs2)nc(Nc2cccc(F)c2C(=O)N[Dy])n1)c1ccn[nH]1 | HSA | 0 |
285,183,321 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccnc(-n2cncn2)c1 | COC(=O)c1cnccc1N | COC(=O)c1cnccc1Nc1nc(NCc2ccnc(-n3cncn3)c2)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
255,716,054 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | NCCN1CC[C@@H](O)C1 | Nc1ccc(Cl)nc1Cl | O=C(C[C@@H](Nc1nc(NCCN2CC[C@@H](O)C2)nc(Nc2ccc(Cl)nc2Cl)n1)c1ccc(Br)cc1)N[Dy] | sEH | 0 |
114,538,826 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CN)CC1 | Cl.NCCN1CCCS1(=O)=O | CN1CCN(C(=O)CNc2nc(NCCN3CCCS3(=O)=O)nc(N[C@H](C(=O)N[Dy])c3ccsc3)n2)CC1 | sEH | 0 |
117,444,197 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ccccc2)cn1 | COC(=O)c1cc(N)cc(O)c1 | COC(=O)c1cc(O)cc(Nc2nc(Nc3ccc(-c4ccccc4)cn3)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)c1 | sEH | 0 |
117,567,224 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1F | Cl.NCCCCN1C(=O)c2ccccc2C1=O | O=C(N[Dy])[C@@H](CCC1CCCCC1)Nc1nc(NCCCCN2C(=O)c3ccccc3C2=O)nc(Nc2cccnc2F)n1 | sEH | 0 |
81,571,854 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(O)CCC2 | Nc1noc2ccc(F)cc12 | O=C(N[Dy])C1(Nc2nc(Nc3ccc4c(c3)C(O)CCC4)nc(Nc3noc4ccc(F)cc34)n2)CCc2ccccc21 | BRD4 | 0 |
72,797,265 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(CC2COC(=O)N2)cc1 | CC(C)c1nc(N)sc1Br | CC(C)c1nc(Nc2nc(Nc3ccc(CC4COC(=O)N4)cc3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)sc1Br | BRD4 | 0 |
119,981,495 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CC(CCN)CC1=O | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(NCCC3CC(=O)N(C)C3)nc(N[C@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)n1 | sEH | 0 |
146,329,780 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | COC(=O)c1cc(OC)c(OC)cc1N | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(Nc2c(Cl)cc(F)cc2C(=O)N[Dy])nc(Nc2c(C)cc(C)cc2[N+](=O)[O-])n1 | HSA | 0 |
205,797,645 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | Cl.Cl.NCCc1nccn1C(F)F | O=C(N[Dy])c1cc([N+](=O)[O-])ccc1Nc1nc(NCCc2nccn2C(F)F)nc(Nc2ccc3ncoc3c2)n1 | BRD4 | 0 |
170,014,606 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(C)=O | NCC(c1cccc(F)c1)N1CCOCC1 | CC(CNc1nc(NCC(c2cccc(F)c2)N2CCOCC2)nc(Nc2cc(Cl)nc(C(=O)N[Dy])c2Cl)n1)S(C)=O | HSA | 0 |
91,550,778 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | NC1COC1 | CC(C)(CCC#N)CNc1nc(NC2COC2)nc(N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N[Dy])n1 | BRD4 | 0 |
49,782,092 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CCCCC(F)(F)C1 | Nc1ccc(Cl)nc1Cl | Cc1cc(Br)cc(C(=O)N[Dy])c1Nc1nc(NCC2CCCCC(F)(F)C2)nc(Nc2ccc(Cl)nc2Cl)n1 | sEH | 0 |
237,435,570 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1cnc(Cl)cc1Cl | NCC1CN2CCN1CC2 | O=C(CC(Nc1nc(NCC2CN3CCN2CC3)nc(Nc2cnc(Cl)cc2Cl)n1)c1ccc(Br)cc1)N[Dy] | BRD4 | 0 |
157,706,940 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | O=C(N[Dy])c1cc(Cl)c(Br)cc1Nc1nc(NCc2cccnc2)nc(NC[C@@H]2CCO[C@@H]2c2nc(C3CC3)no2)n1 | BRD4 | 0 |
21,708,598 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccncc1Cl | Cl.NCC1(F)CCOC1 | CCCCC(Nc1nc(NCC2(F)CCOC2)nc(Nc2ccncc2Cl)n1)C(=O)N[Dy] | HSA | 0 |
6,033,749 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCC1CC1 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | C=CCC(CC=C)(Nc1nc(NCCC2CC2)nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1)C(=O)N[Dy] | sEH | 0 |
46,639,058 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2cnco2)cc1 | Nc1ncc(Cl)nc1Cl | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc(-c3cnco3)cc2)nc(Nc2ncc(Cl)nc2Cl)n1 | sEH | 0 |
19,617,963 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | C=C(Cl)CN.Cl | CCOC(=O)c1cnc(N)[nH]1 | C=C(Cl)CNc1nc(Nc2ncc(C(=O)OCC)[nH]2)nc(NC(C(=O)N[Dy])C(C)CC)n1 | BRD4 | 0 |
28,568,486 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c2ccccc2n1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | COc1cc(CNc2nc(NCCS(=O)(=O)Nc3ccccc3)nc(Nc3c(C(=O)N[Dy])ccc(F)c3OC)n2)c2ccccc2n1 | sEH | 0 |
70,322,951 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | Cn1c(N)cc(=O)n(C)c1=O | Cn1c(Nc2nc(NCCCCN3C(=O)c4ccccc4C3=O)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(C#N)c3)n2)cc(=O)n(C)c1=O | sEH | 0 |
58,430,972 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cn1ccc2cc(N)ccc21 | NCc1ccc2[nH]ccc2c1 | Cc1ccc(Nc2nc(NCc3ccc4[nH]ccc4c3)nc(Nc3ccc4c(ccn4C)c3)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
247,541,068 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | NCc1cccnc1 | COc1c(F)ccc(F)c1CNc1nc(NCc2cccnc2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2Cl)n1 | HSA | 0 |
159,476,427 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(N)c1 | Nc1ccc2nsnc2c1 | Cc1ccnc(Nc2nc(Nc3cc(Br)cc(C(=O)N[Dy])c3)nc(Nc3ccc4nsnc4c3)n2)c1 | BRD4 | 0 |
117,860,571 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(C)(CN)C1CC1 | Cl.NCC1(F)CCOC1 | COC(C)(CNc1nc(NCC2(F)CCOC2)nc(N[C@H](Cc2cc(F)cc(F)c2)C(=O)N[Dy])n1)C1CC1 | BRD4 | 0 |
50,410,332 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | CC1CCc2nc(CN)sc2C1 | COc1cncc(Nc2nc(NCc3nc4c(s3)CC(C)CC4)nc(Nc3ccc(C(=O)N[Dy])cc3C)n2)n1 | BRD4 | 0 |
258,987,342 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | NCC[C@@H]1COC[C@H]1O | Nc1c(O)ncnc1O | O=C(C[C@@H](Nc1nc(NCC[C@@H]2COC[C@H]2O)nc(Nc2c(O)ncnc2O)n1)c1cccc(Cl)c1)N[Dy] | BRD4 | 0 |
137,028,523 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | Nc1nc(Cl)c(C=O)c(Cl)n1 | O=Cc1c(Cl)nc(Nc2nc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc(Nc3c(C(=O)N[Dy])cc(Cl)c(Br)c3F)n2)nc1Cl | HSA | 0 |
2,474,371 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cncc(N)c1 | COc1ccc(C(CN)N2CCOCC2)cc1OC | C#CC[C@@](C)(Nc1nc(NCC(c2ccc(OC)c(OC)c2)N2CCOCC2)nc(Nc2cncc(OC)c2)n1)C(=O)N[Dy] | HSA | 0 |
59,340,491 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cc1cnc(F)c(CN)c1 | Cc1cnc(F)c(CNc2nc(NCc3cncc(F)c3)nc(Nc3c(C)cccc3C(=O)N[Dy])n2)c1 | sEH | 0 |
55,008,003 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | Nc1ccc(N2CCOCC2)cn1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCc2nnn(C)c2C(F)F)nc(Nc2ccc(N3CCOCC3)cn2)n1 | BRD4 | 0 |
18,519,041 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | C#CCOc1ccc(CN)cc1.Cl | Nc1cc[nH]c(=O)c1 | C#CCOc1ccc(CNc2nc(Nc3cc[nH]c(=O)c3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)cc1 | sEH | 0 |
88,633,488 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | CSSCCN.Cl | CSSCCNc1nc(Nc2ccc(C)c(Br)c2)nc(N[C@@H](CC2CC2)C(=O)N[Dy])n1 | BRD4 | 0 |
131,925,075 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ccc(O)c(N)c1 | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | CCOC(=O)c1ccc(O)c(Nc2nc(NCc3ccc(OC)c(CN4CCOCC4)c3)nc(N[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c1 | BRD4 | 0 |
106,807,500 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | COc1ccc(N)cc1OC | COc1ccc(Nc2nc(Nc3nc4ccccc4c4c3ncn4CC(C)C)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)cc1OC | BRD4 | 0 |
79,167,539 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | NCC1(O)CCCC1 | O=C1CSC(Nc2nc(NCC3(O)CCCC3)nc(NC3(C(=O)N[Dy])CCCCC3)n2)=N1 | sEH | 0 |
95,468,242 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1ccnc1N | COc1ccc(C(CN)N2CCOCC2)cc1OC | COc1ccc(C(CNc2nc(Nc3nccn3C)nc(N[C@@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)N2CCOCC2)cc1OC | HSA | 0 |
229,999,235 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCON(CC)C(=O)CN.Cl | C=C(Cl)CN.Cl | C=C(Cl)CNc1nc(NCC(=O)N(CC)OCC)nc(Nc2ncc(Br)nc2C(=O)N[Dy])n1 | sEH | 0 |
292,197,965 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC1(OC)CC(CN)C1 | Cl.NCC1CCCC1 | COC1(OC)CC(CNc2nc(NCC3CCCC3)nc(N3C[C@@H](O)C[C@@H]3C(=O)N[Dy])n2)C1 | sEH | 0 |
138,726,048 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccn1 | COc1ccc(N)cc1Cl.Cl | COc1ccc(Nc2nc(Nc3ccnc(C)c3)nc(Nc3c(C(=O)N[Dy])ccc4ccccc34)n2)cc1Cl | BRD4 | 0 |
20,274,911 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1nc2ccccc2c(=O)[nH]1 | NCc1nc2c(s1)CCCCC2 | CCC(C)C(Nc1nc(NCc2nc3ccccc3c(=O)[nH]2)nc(NCc2nc3c(s2)CCCCC3)n1)C(=O)N[Dy] | sEH | 0 |
209,577,727 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | CC(C)(C)c1ccc(O)c(N)c1 | Cc1ccc(O)c(CNc2nc(Nc3cccc(C(=O)N[Dy])c3)nc(Nc3cc(C(C)(C)C)ccc3O)n2)n1 | HSA | 0 |
84,675,677 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NC[C@]1(CO)COC[C@H]2CCCN21 | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(NCc2cccc(C(=O)N[Dy])c2)nc(NC[C@]2(CO)COC[C@H]3CCCN32)n1 | sEH | 0 |
230,251,771 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | Nc1cccc(CN2CCCCC2)c1 | Cc1cc(Nc2nc(Nc3cccc(CN4CCCCC4)c3)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)ncc1Cl | HSA | 0 |
293,221,343 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CN)CC1 | Cc1cc(Cl)ncc1N | Cc1cc(Cl)ncc1Nc1nc(NCC(=O)N2CCN(C)CC2)nc(N2Cc3ccccc3C[C@@H]2C(=O)N[Dy])n1 | sEH | 0 |
110,181,619 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CCN)CC1 | Nc1ccc2c(c1)CC(=O)N2 | CN1CCN(C(=O)CCNc2nc(Nc3ccc4c(c3)CC(=O)N4)nc(N[C@@H]3CC[C@H](C(=O)N[Dy])C3)n2)CC1 | HSA | 0 |
167,530,958 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cc(-c2cccc(Br)c2)no1 | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(Nc3cc(-c4cccc(Br)c4)no3)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)s1 | sEH | 0 |
169,017,098 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CCN)CC1 | Cc1ccc(N)c(CO)c1 | Cc1ccc(Nc2nc(NCCC(=O)N3CCN(C)CC3)nc(Nc3cc(Cl)ccc3C(=O)N[Dy])n2)c(CO)c1 | sEH | 0 |
181,925,215 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1CO | Nc1nc(C2CC2)cs1 | O=C(N[Dy])c1cc(Br)ccc1Nc1nc(Nc2nc(C3CC3)cs2)nc(Nc2ncccc2CO)n1 | HSA | 0 |
109,079,848 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | CN(CCN)C1CCOCC1 | CN(C)c1nc(Cl)c(CNc2nc(NCCN(C)C3CCOCC3)nc(N[C@@H](Cc3cscn3)C(=O)N[Dy])n2)s1 | HSA | 0 |
19,018,331 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1ccc2ccccc2n1 | Nc1cc(F)ccn1 | CC(OC(C)(C)C)C(Nc1nc(NCc2ccc3ccccc3n2)nc(Nc2cc(F)ccn2)n1)C(=O)N[Dy] | sEH | 0 |
284,549,988 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nc(Cl)c(Cl)nc1N | Cl.NCc1ccc[nH]c1=O | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(NCc2ccc[nH]c2=O)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
164,513,200 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#Cc1cccc(N)c1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | C#Cc1cccc(Nc2nc(NCCS(=O)(=O)Nc3ccccc3)nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)n2)c1 | HSA | 0 |
131,579,031 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | Cl.NCc1noc2ccc(F)cc12 | O=C(N[Dy])[C@@H]1CC[C@H](Nc2nc(NCc3noc4ccc(F)cc34)nc(Nc3cc(Br)ccc3CO)n2)C1 | BRD4 | 0 |
102,167,631 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(CO)ccn1 | Nc1nc(=O)[nH]cc1Br | O=C(N[Dy])[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(Nc2cc(CO)ccn2)nc(Nc2nc(=O)[nH]cc2Br)n1 | BRD4 | 0 |
48,026,344 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CCC(C)(O)CCN | Cc1ccc(CN)c(Cl)n1 | CCC(C)(O)CCNc1nc(NCc2ccc(C)nc2Cl)nc(Nc2c(Br)cc(C)cc2C(=O)N[Dy])n1 | HSA | 0 |
17,981,481 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1(F)CCCCC1 | Cc1ccc(N)nn1 | Cc1ccc(Nc2nc(NCC3(F)CCCCC3)nc(NC(CC(C)C)C(=O)N[Dy])n2)nn1 | BRD4 | 0 |
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