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 |
|---|---|---|---|---|---|---|
199,595,749 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(NCC3(COC)CCCCC3)nc(Nc3ccc(Cl)nc3C(=O)N[Dy])n2)[nH]n1 | HSA | 1 |
251,465,980 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Br)c(F)n1 | NCc1cn2cc(Cl)ccc2n1 | O=C(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCc2cn3cc(Cl)ccc3n2)nc(Nc2ccc(Br)c(F)n2)n1)N[Dy] | HSA | 1 |
69,148,159 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.NCc1cncc(F)c1 | NCc1ccc(Oc2cccnc2)c(F)c1 | N#Cc1ccc([C@H](CC(=O)N[Dy])Nc2nc(NCc3cncc(F)c3)nc(NCc3ccc(Oc4cccnc4)c(F)c3)n2)cc1 | HSA | 1 |
174,836,278 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccc2[nH]ccc12 | Nc1nc2c(Br)cccc2s1 | O=C(N[Dy])c1c(F)cc(F)cc1Nc1nc(NCc2nccc3[nH]ccc23)nc(Nc2nc3c(Br)cccc3s2)n1 | HSA | 1 |
182,057,521 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1nc(-c2ccc(Cl)cc2)cs1 | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(C(=O)N[Dy])c(C(=O)O)c2)nc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1 | HSA | 1 |
275,054,263 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Cl.Cl.NCc1cncc(F)c1 | NCCN1CC[C@@H](O)C1 | O=C(C[C@H](Nc1nc(NCCN2CC[C@@H](O)C2)nc(NCc2cncc(F)c2)n1)c1cccc(Cl)c1Cl)N[Dy] | HSA | 1 |
267,406,175 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Cl.Cn1nnc(CN)c1C(F)F | Cn1nnc(CNc2nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)c1C(F)F | sEH | 1 |
99,646,601 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.Cl.NCC#Cc1cccnc1 | O=C(N[Dy])[C@H](Cc1ccc(F)cc1F)Nc1nc(NCC#Cc2cccnc2)nc(NCc2cncc(F)c2)n1 | sEH | 1 |
51,472,497 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COc1ccc(N)cc1OC | NCc1cccs1 | COc1ccc(Nc2nc(NCc3cccs3)nc(Nc3c(C)cc(C)cc3C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
188,186,211 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | NCc1c(Br)cncc1Br | Nc1nc2cc(Br)ccn2n1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3c(Br)cncc3Br)nc(Nc3nc4cc(Br)ccn4n3)n2)cc1 | BRD4 | 1 |
82,631,942 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)c(F)c1 | CCOC(=O)c1cccnc1N | CCOC(=O)c1cccnc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(N3CCOCC3)c(F)c2)n1 | sEH | 1 |
82,403,348 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Br.NCc1cccc(Br)n1 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CNc1nc(NCc2cccc(Br)n2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,126,748 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(CCN)s1.Cl.Cl | C#Cc1cccc(N)c1 | C#Cc1cccc(Nc2nc(NCCc3ncc(C)s3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
168,431,938 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | COc1cnc(N)nc1 | COc1cnc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)n2)nc1 | HSA | 1 |
203,641,393 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])c1cc(I)ccc1Nc1nc(NCc2cncc(F)c2)nc(Nc2cccc3ocnc23)n1 | HSA | 1 |
108,809,202 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | O=C1CCCc2cc(Nc3nc(NCC(O)c4ccc(Cl)s4)nc(N[C@@H](Cc4csc5ccccc45)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
18,508,830 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ncco1 | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(Nc2ncco2)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
30,921,700 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cc1ccncc1N | Nc1n[nH]c2cc(F)ccc12 | COc1cc(C(=O)N[Dy])c(Nc2nc(Nc3cnccc3C)nc(Nc3n[nH]c4cc(F)ccc34)n2)cn1 | HSA | 1 |
203,597,776 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CC(=O)N2 | Nc1ccc2c(c1)CC(=O)N2 | O=C1Cc2cc(Nc3nc(Nc4ccc5c(c4)CC(=O)N5)nc(Nc4ccc(I)cc4C(=O)N[Dy])n3)ccc2N1 | HSA | 1 |
76,458,517 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | COC(=O)c1cncc(Nc2nc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)nc(NC3(C(=O)N[Dy])CCC3)n2)c1 | HSA | 1 |
106,551,107 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | NCC1CS(=O)(=O)c2ccccc21 | O=C(N[Dy])[C@H](Cc1cccs1)Nc1nc(NCC2CS(=O)(=O)c3ccccc32)nc(Nc2cc3cccnc3c3ncccc23)n1 | sEH | 1 |
211,474,858 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cl.NCCNC(N)=O | CCOC(=O)c1ncccc1Nc1nc(NCCNC(N)=O)nc(Nc2cccc(Cl)c2C(=O)N[Dy])n1 | HSA | 1 |
82,547,129 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1c2c(cc3c1CCC3)CCC2 | Cl.NCc1cc(=O)[nH]c2ccccc12 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cc(=O)[nH]c4ccccc34)nc(Nc3c4c(cc5c3CCC5)CCC4)n2)CC1 | sEH | 1 |
108,479,741 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | NCc1cnc(-c2ccccc2)o1 | O=C(N[Dy])[C@H](Cc1csc2ccccc12)Nc1nc(NCCc2cc(Br)c(Br)s2)nc(NCc2cnc(-c3ccccc3)o2)n1 | sEH | 1 |
120,156,776 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSSCCN.Cl | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(NCCSSC)nc(N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1 | sEH | 1 |
51,426,187 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COCC1(CN)CCCCC1 | Cn1cc(C(F)F)c(CN)n1 | COCC1(CNc2nc(NCc3nn(C)cc3C(F)F)nc(Nc3c(C)cc(C)cc3C(=O)N[Dy])n2)CCCCC1 | HSA | 1 |
263,406,620 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(N[C@@H](C/C=C/c2ccccc2)CC(=O)N[Dy])n1 | sEH | 1 |
108,916,900 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])s1 | Nc1cncc(F)c1 | O=C(N[Dy])[C@H](Cc1csc2ccccc12)Nc1nc(Nc2cncc(F)c2)nc(Nc2ncc([N+](=O)[O-])s2)n1 | HSA | 1 |
270,173,561 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(C[C@H](Cc1ccc(F)cc1)Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2nccnc2Br)n1)N[Dy] | sEH | 1 |
81,759,608 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)N1CCC1 | CS(=O)(=O)c1ccc(N)cc1F | CC(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(S(C)(=O)=O)c(F)c2)n1)N1CCC1 | sEH | 1 |
188,077,173 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cn1cc(C2(CN)CCCO2)cn1 | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | Cn1cc(C2(CNc3nc(Nc4ccc(C(=O)N[Dy])cc4)nc(Nc4nc5c(s4)CN(C(=O)OCc4ccccc4)CC5)n3)CCCO2)cn1 | BRD4 | 1 |
18,499,449 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ncccc1C=O | Cc1cc(N)nn1C | Cc1cc(Nc2nc(Nc3ncccc3C=O)nc(NC(CC(C)C)C(=O)N[Dy])n2)nn1C | BRD4 | 1 |
16,997,983 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cnc2n1CCOC2 | Nc1ncc[nH]c1=O | CC(C)(C)OCC(Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2ncc[nH]c2=O)n1)C(=O)N[Dy] | HSA | 1 |
82,616,357 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c([N+](=O)[O-])c1 | Nc1cc2cccnc2c2ncccc12 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc(F)c([N+](=O)[O-])c3)nc(Nc3cc4cccnc4c4ncccc34)n2)CC1 | sEH | 1 |
18,325,521 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(Cl)c(F)c1 | Cc1sc(CN)nc1C(C)C | Cc1sc(CNc2nc(Nc3ccc(Cl)c(F)c3)nc(NC(CC(C)C)C(=O)N[Dy])n2)nc1C(C)C | BRD4 | 1 |
98,165,965 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOCCCN | COC(=O)c1cc(Cl)nc(Cl)c1N | CCOCCCNc1nc(Nc2c(C(=O)OC)cc(Cl)nc2Cl)nc(N[C@@H](Cc2ccc(F)cc2)C(=O)N[Dy])n1 | HSA | 1 |
266,095,176 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cc1ccsc1CN | COc1ccc(Nc2nc(NCc3sccc3C)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)cc1OC | BRD4 | 1 |
82,624,574 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)nc1 | Cc1cc(CN)cc(Cl)n1.Cl.Cl | Cc1cc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(F)nc3)n2)cc(Cl)n1 | sEH | 1 |
103,599,776 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ccc(O)c(N)c1 | Cl.Cl.NCc1cncc(F)c1 | CCOC(=O)c1ccc(O)c(Nc2nc(NCc3cncc(F)c3)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)c1 | sEH | 1 |
82,066,118 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cc(Cl)c1 | Cc1ccsc1CN | Cc1cc(Cl)cc(Nc2nc(NCc3sccc3C)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
83,130,335 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1F | CC12CCC(CN)(C1)OC2.Cl | Cc1c(F)cccc1Nc1nc(NCC23CCC(C)(CO2)C3)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
19,050,744 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1cc(CN)c(Br)n1 | NCc1ccsc1Br | CC(OC(C)(C)C)C(Nc1nc(NCc2cn(C)nc2Br)nc(NCc2ccsc2Br)n1)C(=O)N[Dy] | BRD4 | 1 |
228,128,932 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(O)c(N)c1 | Nc1cc[nH]c(=O)c1 | Cc1cnc(O)c(Nc2nc(Nc3cc[nH]c(=O)c3)nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)n2)c1 | HSA | 1 |
188,383,057 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | CC1Cc2cc(CN)ccc2O1 | CC1Cc2cc(CNc3nc(Nc4ccc(C(=O)N[Dy])cc4)nc(Nc4cccc5cnccc45)n3)ccc2O1 | HSA | 1 |
266,720,301 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(CC2COC(=O)N2)cc1 | NCc1ccc(CN2CCCC2=O)cc1 | O=C(C[C@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(Nc2ccc(CC3COC(=O)N3)cc2)n1)N[Dy] | BRD4 | 1 |
152,442,850 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1Cl | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2ccncc2Cl)nc(Nc2c(F)cccc2C(=O)N[Dy])n1 | HSA | 1 |
207,725,816 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | Nc1ccc(Cn2ccnc2)cc1 | O=C1CSC(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)n2)=N1 | sEH | 1 |
82,296,629 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | Cl.NCCc1cc(Br)c(Br)s1 | O=C(N[Dy])C1CCC(CNc2nc(NCCc3cc(Br)c(Br)s3)nc(NCCC3CCCC3(F)F)n2)CC1 | sEH | 1 |
262,879,753 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CSCc1nnc(CN)[nH]1.Cl | Cc1cc2cc(CN)ccc2[nH]1 | CSCc1nnc(CNc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)[nH]1 | HSA | 1 |
82,403,897 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Cc1ccc(N)nn1 | Cc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NC[C@@H]3C[C@H](F)CN3Cc3ccnn3C)n2)nn1 | sEH | 1 |
52,441,920 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CC(CCN)CC1=O | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCCC2CC(=O)N(C)C2)nc(NCC2(c3ccc(Cl)cc3Cl)CCCC2)n1 | BRD4 | 1 |
187,863,502 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1cc(CO)ccn1 | O=C(N[Dy])c1ccc(Nc2nc(NCC=Cc3cccnc3)nc(Nc3cc(CO)ccn3)n2)cc1 | HSA | 1 |
187,407,120 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | C=CCOCCN | Cc1ccc(C)c(CN)n1 | C=CCOCCNc1nc(NCc2nc(C)ccc2C)nc(Nc2ccc(C(=O)N[Dy])cc2)n1 | BRD4 | 1 |
59,465,958 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCCO1 | Cl.Cn1cc(N)ccc1=O | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NC[C@@H]2CCCO2)nc(Nc2ccc(=O)n(C)c2)n1 | BRD4 | 1 |
188,106,530 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccnc1N | Nc1cc2cccnc2c2ncccc12 | N#Cc1cccnc1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2cc3cccnc3c3ncccc23)n1 | sEH | 1 |
244,802,171 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | CCOc1cc2c(cc1CN)OC(C)C2.Cl | CCOc1cc2c(cc1CNc1nc(NCCC3CSC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n1)OC(C)C2 | sEH | 1 |
275,607,789 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Nc1ncc([N+](=O)[O-])s1 | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(Nc2ncc([N+](=O)[O-])s2)nc(N[C@@H](CC(=O)N[Dy])c2cccc(Cl)c2Cl)n1 | BRD4 | 1 |
81,969,332 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)cc1C#N.Cl | Nc1c2c(cc3c1CCC3)CCC2 | COc1ccc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3c4c(cc5c3CCC5)CCC4)n2)cc1C#N | sEH | 1 |
83,837,576 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | NCC1CCC2CC2C1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3CCC4CC4C3)nc(Nc3nc(Cl)ccc3Cl)n2)CC1 | sEH | 1 |
82,344,788 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | Nc1nnn[nH]1 | O=C(N[Dy])C1CCC(CNc2nc(NC[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)nc(Nc3nnn[nH]3)n2)CC1 | sEH | 1 |
18,238,535 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1ccc2[nH]ccc2c1 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | CC(C)CC(Nc1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(NCc2ccc3[nH]ccc3c2)n1)C(=O)N[Dy] | sEH | 1 |
50,229,839 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | NCC1CS(=O)(=O)c2ccccc21 | CCOC(=O)c1ncccc1Nc1nc(NCC2CS(=O)(=O)c3ccccc32)nc(Nc2ccc(C(=O)N[Dy])cc2C)n1 | sEH | 1 |
59,328,808 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cn1cc(C2(CN)CCCO2)cn1 | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2ccc(O)c3ncccc23)nc(NCC2(c3cnn(C)c3)CCCO2)n1 | HSA | 1 |
263,195,444 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NC[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@H]23)nc(N[C@@H](C/C=C/c2ccccc2)CC(=O)N[Dy])n1 | sEH | 1 |
53,198,905 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1nc2c(s1)CCCC2 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2nc3c(s2)CCCC3)n1 | HSA | 1 |
119,276,433 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Cc1nc(CN)sc1C | Cc1nc(CNc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)sc1C | BRD4 | 1 |
18,184,521 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1CCC(F)(F)CC1 | NCCc1ccncc1F | CC(C)CC(Nc1nc(NCCc2ccncc2F)nc(NCC2CCC(F)(F)CC2)n1)C(=O)N[Dy] | BRD4 | 1 |
202,758,691 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1ccc(Cl)nc1Cl | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(I)cc2C(=O)N[Dy])nc(Nc2ccc(Cl)nc2Cl)n1 | HSA | 1 |
218,038,086 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CN(C)c1ncccc1CN.Cl.Cl | Cc1ccc(N)c(CO)c1 | Cc1ccc(Nc2nc(NCc3cccnc3N(C)C)nc(Nc3ccnc(C(=O)N[Dy])c3)n2)c(CO)c1 | BRD4 | 1 |
56,037,673 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.NCCC(=O)Nc1ccncc1 | Nc1cncc(F)c1 | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCCC(=O)Nc3ccncc3)nc(Nc3cncc(F)c3)n2)cc1 | HSA | 1 |
18,265,854 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cn(C(F)F)c2ccccc12 | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(NCc4cn(C(F)F)c5ccccc45)nc(NC(CC(C)C)C(=O)N[Dy])n3)sc2c1 | BRD4 | 1 |
52,375,405 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1=CCN(CCN)CC1.Cl.Cl | Cc1cc2cc(CN)ccc2[nH]1 | CC1=CCN(CCNc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(Nc3c(C)cc(Cl)cc3C(=O)N[Dy])n2)CC1 | HSA | 1 |
198,282,121 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Nc1ccc2nccn2c1 | O=C(N[Dy])c1cc(Nc2nc(Nc3ccc4nccn4c3)nc(Nc3nncs3)n2)ccc1Cl | HSA | 1 |
272,881,319 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N[C@H](CC(=O)N[Dy])Cc4cccs4)n3)ccc2[nH]1 | sEH | 1 |
83,241,305 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | Cc1cc(N)ncn1 | Cc1cc(Nc2nc(NCCCc3nnc(C)s3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)ncn1 | sEH | 1 |
181,749,133 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(F)c1 | Nc1nc2nc[nH]c2c(=O)[nH]1 | O=C(N[Dy])c1cc(Br)ccc1Nc1nc(Nc2ccc(Cl)c(F)c2)nc(Nc2nc3nc[nH]c3c(=O)[nH]2)n1 | HSA | 1 |
242,516,200 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | Cl.NCc1cnoc1C1CC1 | Cl.NCc1cnoc1C1CC1 | O=C(COc1cccc(-c2csc(Nc3nc(NCc4cnoc4C4CC4)nc(NCc4cnoc4C4CC4)n3)n2)c1)N[Dy] | HSA | 1 |
13,843,218 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1SCCS1 | Nc1cc(Cl)c(O)c(Cl)c1 | CC(C)(C)OC(=O)CCC(Nc1nc(NCCC2SCCS2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
86,815,266 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(F)(F)CC1 | Nc1ccc2c(c1)CNC2=O | O=C1NCc2cc(Nc3nc(NCC4CCC(F)(F)CC4)nc(N[C@@H](C(=O)N[Dy])C4CCCCC4)n3)ccc21 | BRD4 | 1 |
111,754,617 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCCO1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NC[C@@H]3CCCO3)nc(N[C@H](C(=O)N[Dy])C3CC3)n2)ccc1=O | BRD4 | 1 |
233,069,863 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccncn1 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(Nc2ccncn2)nc(N2CCCC2C(=O)N[Dy])n1 | HSA | 1 |
83,595,770 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | Cc1ccc(F)c(N)c1 | Cc1ccc(F)c(Nc2nc(NCc3cc(-c4ccccc4)[nH]n3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
82,848,593 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | COC(=O)c1cc(Cl)ccc1N | COC(=O)c1cc(Cl)ccc1Nc1nc(NCC(C)OC(C)(C)C)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
16,778,880 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ncc(N)cc1Br | CC1CC(CN)C(C)O1 | Cc1ncc(Nc2nc(NCC3CC(C)OC3C)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)cc1Br | BRD4 | 1 |
213,486,152 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2nc(-c3cccnc3)cs2)nc(Nc2cccc(F)c2C(=O)N[Dy])n1 | sEH | 1 |
151,546,634 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(Nc3cccnc3C(=O)OCC)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)[nH]n1 | sEH | 1 |
92,018,152 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCCC(=O)NCc1ccncc1 | O=C(CCNc1nc(NCc2cncc(F)c2)nc(N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N[Dy])n1)NCc1ccncc1 | HSA | 1 |
82,344,488 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | NCCC1CCOC1 | O=C(N[Dy])C1CCC(CNc2nc(NCCC3CCOC3)nc(NC[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)n2)CC1 | sEH | 1 |
81,965,051 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(C)nc1CN.Cl.Cl | Nc1ncc(Cl)nc1Cl | COc1ccc(C)nc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ncc(Cl)nc2Cl)n1 | sEH | 1 |
82,077,479 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(-c2ccccc2)n1 | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | Cc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC(C)(CC(C)C)NC(=O)c3cc(Cl)c(Cl)[nH]3)n2)n(-c2ccccc2)n1 | sEH | 1 |
128,339,973 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1cnc(Cl)nc1N | Cc1cnc(Cl)nc1Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(N[C@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | BRD4 | 1 |
83,122,850 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C[Si](C)(C)C#Cc1ccc(N)cn1 | Cc1[nH][nH]c(=O)c1CCN | Cc1[nH][nH]c(=O)c1CCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc(C#C[Si](C)(C)C)nc2)n1 | sEH | 1 |
253,869,666 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1ccc(N)c(F)c1 | NCc1ccc(CN2CCCC2=O)cc1 | CC(=O)c1ccc(Nc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccs3)n2)c(F)c1 | BRD4 | 1 |
289,574,292 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | Cc1ccc(C)c(CN)n1 | Cc1ccc(C)c(CNc2nc(Nc3cc(Cl)ncn3)nc(N3CCCC[C@@H]3C(=O)N[Dy])n2)n1 | BRD4 | 1 |
82,436,975 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | Nc1ccc(N2CCCC2=O)cc1 | O=C(N[Dy])C1CCC(CNc2nc(NCC(O)COc3ccccc3Br)nc(Nc3ccc(N4CCCC4=O)cc3)n2)CC1 | sEH | 1 |
7,045,001 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | CC(CN)Cn1cccn1 | C=CCC(Nc1nc(NCc2cncc(F)c2)nc(NCC(C)Cn2cccn2)n1)C(=O)N[Dy] | sEH | 1 |
102,171,220 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | Nc1n[nH]c2cc(F)ccc12 | O=C(N[Dy])[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(Nc2n[nH]c3cc(F)ccc23)n1 | HSA | 1 |
82,577,348 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1 | Nc1nc(=O)[nH]cc1Br | O=C(N[Dy])C1CCC(CNc2nc(Nc3cc(F)cc(F)c3)nc(Nc3nc(=O)[nH]cc3Br)n2)CC1 | sEH | 1 |
82,752,956 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(F)cc(F)n1 | COc1cc(N)cc(OC)c1 | COc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc(F)cc(F)n3)n2)cc(OC)c1 | sEH | 1 |
97,221,118 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(Cl)c(N)c1.Cl | NCc1cc(C(F)F)on1 | COc1ccc(Cl)c(Nc2nc(NCc3cc(C(F)F)on3)nc(N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)c1 | HSA | 1 |
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