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 |
|---|---|---|---|---|---|---|
51,701,891 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | N#Cc1ccc2nc(N)sc2c1 | Cc1cc(C)c(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3nc4ccc(C#N)cc4s3)n2)c(C(=O)N[Dy])c1 | sEH | 1 |
177,397,612 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cc1cc(N)ccc1F | Cc1cc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)ccc1F | HSA | 1 |
17,218,368 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | N#Cc1c(N)cccc1F | CC(C)(C)OCC(Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2cccc(F)c2C#N)n1)C(=O)N[Dy] | BRD4 | 1 |
82,257,659 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCCCC1 | C#Cc1cccc(N)c1 | C#Cc1cccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(F)CCCCC3)n2)c1 | sEH | 1 |
107,638,695 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1cscc1CN | Cc1cscc1CNc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(N[C@@H](Cc2ccsc2)C(=O)N[Dy])n1 | BRD4 | 1 |
83,364,842 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC2(CCC2)C1O | Cl.Cl.Cn1cncc1CN | Cn1cncc1CNc1nc(NCC2CCCC3(CCC3)C2O)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
183,027,469 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Cc1sc(CN)nc1C(C)C | Cc1sc(CNc2nc(Nc3ccc(C(=O)N[Dy])c(C(=O)O)c3)nc(Nc3nncs3)n2)nc1C(C)C | HSA | 1 |
83,119,004 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | COc1cc(C#N)c(F)cc1N | COc1cc(C#N)c(F)cc1Nc1nc(NCc2ccc(SC)c(C#N)c2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,864,199 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CCN)C(=O)N1.Cl | NCc1ccccc1CN1CCCC1=O | CC1(C)CC(CCNc2nc(NCc3ccccc3CN3CCCC3=O)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)C(=O)N1 | sEH | 1 |
108,646,582 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1c(Br)cncc1Br | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])[C@H](Cc1csc2ccccc12)Nc1nc(NCc2c(Br)cncc2Br)nc(NCc2nnc3ncccn23)n1 | HSA | 1 |
188,241,452 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2cc(Cl)c(F)c(Cl)c2)n1 | sEH | 1 |
81,731,087 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1ccc(N)c(F)c1 | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(C(C)=O)cc2F)n1 | sEH | 1 |
81,960,104 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | Nc1ccc2c(c1)C(=O)CCC2 | COc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc4c(c3)C(=O)CCC4)n2)ccn1 | sEH | 1 |
79,090,195 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | O=C(N[Dy])C1(Nc2nc(NCc3ccc(-c4nnn[nH]4)cc3)nc(Nc3nc4cc([N+](=O)[O-])ccc4[nH]3)n2)CCCCC1 | HSA | 1 |
81,761,570 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | Cl.Cl.NCc1cc(=O)nc[nH]1 | CC(CNc1nc(NCc2cc(=O)nc[nH]2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)OC(C)(C)C | sEH | 1 |
173,697,151 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | CN1C(=O)Cc2cc(CN)ccc21.Cl | CN1C(=O)Cc2cc(CNc3nc(NCC=Cc4cccnc4)nc(Nc4cc(F)c(F)cc4C(=O)N[Dy])n3)ccc21 | HSA | 1 |
168,432,514 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cl.NCC(=O)N1CCCO1 | O=C(N[Dy])c1cc(Cl)cc(Nc2nc(NCC(=O)N3CCCO3)nc(NCc3cnc4n3CCOC4)n2)c1 | HSA | 1 |
18,661,701 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN(C)c1ncccc1CN.Cl.Cl | NCc1cccc2c1OCO2 | CC(OC(C)(C)C)C(Nc1nc(NCc2cccnc2N(C)C)nc(NCc2cccc3c2OCO3)n1)C(=O)N[Dy] | BRD4 | 1 |
257,135,934 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | CC(=O)SCCN.Cl | Nc1nc2ccccc2s1 | CC(=O)SCCNc1nc(Nc2nc3ccccc3s2)nc(N[C@H](CC(=O)N[Dy])c2ccc(Cl)cc2)n1 | BRD4 | 1 |
34,675,099 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1ccc(Cn2ccnc2)cc1 | Cl.Cl.NCC=Cc1cccnc1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCC=Cc3cccnc3)nc(Nc3ccc(Cn4ccnc4)cc3)n2)c1 | HSA | 1 |
42,712,003 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | COCOCCCN | N#Cc1ccsc1N | COCOCCCNc1nc(Nc2cnc(SC)nc2C(=O)N[Dy])nc(Nc2sccc2C#N)n1 | HSA | 1 |
188,475,400 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | CC1Cc2cc(CN)ccc2O1 | CC1Cc2cc(CNc3nc(Nc4ccc(C(=O)N[Dy])cc4)nc(Nc4nncs4)n3)ccc2O1 | HSA | 1 |
212,376,130 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | NCc1ccc(F)nc1 | O=C(N[Dy])c1c(Cl)cccc1Nc1nc(NCc2ccc(F)nc2)nc(Nc2cn[nH]c2)n1 | HSA | 1 |
275,296,488 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | NCC1CC2(CC2)CO1 | Nc1nc(F)nc2nc[nH]c12 | O=C(C[C@H](Nc1nc(NCC2CC3(CC3)CO2)nc(Nc2nc(F)nc3nc[nH]c23)n1)c1cccc(Cl)c1Cl)N[Dy] | BRD4 | 1 |
74,561,562 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCN1CCS(=O)CC1 | Cc1ccc(CN)c(OC2CCOC2)c1 | Cc1ccc(CNc2nc(NCCN3CCS(=O)CC3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)c(OC2CCOC2)c1 | BRD4 | 1 |
82,553,789 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | Nc1ccc2[nH]c(=O)[nH]c2c1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc4[nH]c(=O)[nH]c4c3)nc(Nc3cc(Br)ccc3CO)n2)CC1 | sEH | 1 |
82,853,261 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Nc1nnc(S)s1 | CC(CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nnc(S)s2)n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
127,731,578 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1[N+](=O)[O-] | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | COc1ccc(Nc2nc(NCC(C)S(=O)(=O)N3CCN(c4ccccc4)CC3)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)cc1[N+](=O)[O-] | sEH | 1 |
106,594,653 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3ccc(N4CCC=C(N5CCOCC5)C4=O)cc3)nc(N[C@@H](Cc3cccs3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
142,097,347 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCNC(=O)C1 | Nc1n[nH]c2cc(Cl)ccc12 | O=C1CC(CNc2nc(Nc3n[nH]c4cc(Cl)ccc34)nc(Nc3c(C(=O)N[Dy])cnn3CCO)n2)CCN1 | HSA | 1 |
150,537,302 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | NCC1CCCn2ccnc21 | COC(=O)c1cncc(Nc2nc(NCC3CCCn4ccnc43)nc(Nc3c(F)ccc(Br)c3C(=O)N[Dy])n2)c1 | sEH | 1 |
268,088,257 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1=CCN(CCN)CC1.Cl.Cl | COc1ccc([N+](=O)[O-])c(N)n1 | COc1ccc([N+](=O)[O-])c(Nc2nc(NCCN3CC=C(C)CC3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)n1 | HSA | 1 |
290,097,307 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | Nc1nnn[nH]1 | COc1cncc(Nc2nc(Nc3nnn[nH]3)nc(N3CC[C@@H]3C(=O)N[Dy])n2)n1 | HSA | 1 |
230,444,852 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCC2(CCC2)CO1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(N[Dy])c1nc(Br)cnc1Nc1nc(NCC2CCC3(CCC3)CO2)nc(NCC2(O)C3C4CC5C6C4CC3C6C52)n1 | sEH | 1 |
258,822,609 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Cl.NCCOc1ccc(F)c(F)c1 | Br.Br.NCC1CCCN1c1cccnn1 | O=C(C[C@@H](Nc1nc(NCCOc2ccc(F)c(F)c2)nc(NCC2CCCN2c2cccnn2)n1)c1cccc(Cl)c1)N[Dy] | BRD4 | 1 |
120,827,587 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cl.Cl.Cn1cncc1CN | Cn1cncc1CNc1nc(Nc2cccc3cnccc23)nc(N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1 | HSA | 1 |
143,620,240 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | O=C(N[Dy])c1sc2ncccc2c1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2nc3cc([N+](=O)[O-])ccc3[nH]2)n1 | HSA | 1 |
82,721,288 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccsc1.O=C(O)C(=O)O | Nc1nc2nc[nH]c2c(=O)[nH]1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccsc3)nc(Nc3nc4nc[nH]c4c(=O)[nH]3)n2)CC1 | sEH | 1 |
81,496,233 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1cc(C2CC2)[nH]n1 | O=C(N[Dy])C1(Nc2nc(Nc3cc(C4CC4)[nH]n3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)CCc2ccccc21 | BRD4 | 1 |
81,729,056 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(=O)Nc1cccc(N)n1 | Nc1ncco1 | CC(=O)Nc1cccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ncco3)n2)n1 | sEH | 1 |
73,352,146 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4cnc(F)cc4C)nc(NC(CCc4ccccc4)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
82,082,936 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1[N+](=O)[O-] | N#Cc1ccc(N)cc1 | Cc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(C#N)cc3)n2)ncc1[N+](=O)[O-] | sEH | 1 |
121,491,263 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCC2(CCC2)CO1 | CC(C)(C)c1ocnc1CN.Cl | CC(C)(C)c1ocnc1CNc1nc(NCC2CCC3(CCC3)CO2)nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | sEH | 1 |
167,564,715 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cn1cc(-c2ccccc2CN)cn1 | Cn1cc(-c2ccccc2CNc2nc(Nc3cc(C(=O)N[Dy])ccc3Cl)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)cn1 | BRD4 | 1 |
82,222,013 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | Cc1nc(CCN)sc1C | Cc1nc(CCNc2nc(NCc3nc4c(F)c(F)ccc4[nH]3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)sc1C | sEH | 1 |
129,198,481 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4ccc(-c5nnn[nH]5)cc4)nc(N[C@H]4C=C[C@@H](C(=O)N[Dy])C4)n3)ccc2[nH]1 | HSA | 1 |
241,627,564 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccn1 | Cl.NCc1nnc2ncccn12 | O=C(COC[C@H]1CCCN1c1nc(NCc2nnc3ncccn23)nc(Nc2cc(Cl)ccn2)n1)N[Dy] | HSA | 1 |
47,748,796 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | COC1(C(F)(F)CN)CCOCC1.Cl | COC1(C(F)(F)CNc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3cc(C(=O)N[Dy])c(Br)cc3C)n2)CCOCC1 | HSA | 1 |
66,042,460 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCc1nnc2ncccn12 | CC(C)(C)c1ocnc1CN.Cl | CC(C)(C)c1ocnc1CNc1nc(NCc2nnc3ncccn23)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | HSA | 1 |
198,758,116 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | O=C(N[Dy])c1cc(Cl)ccc1Nc1nc(NCC=Cc2cccnc2)nc(NC[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@H]23)n1 | HSA | 1 |
81,918,827 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(CN)CC(N)=O.Cl | Cc1cc(N)nnc1Cl | COC(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(C)c(Cl)nn2)n1)CC(N)=O | sEH | 1 |
39,008,984 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | NCc1cc2c(s1)CCSC2 | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2cc3c(s2)CCSC3)nc(Nc2cc3cccnc3c3ncccc23)n1 | sEH | 1 |
64,573,681 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COc1cncc(N)c1 | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(Nc3cncc(OC)c3)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)n1 | HSA | 1 |
73,651,798 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1cc(Cl)c(F)c(Cl)c1 | O=C(N[Dy])C(CCc1ccccc1)Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2cc(Cl)c(F)c(Cl)c2)n1 | HSA | 1 |
16,509,480 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CNC(=O)c1ccc(N)cc1F | CC(F)(F)CN.Cl | CNC(=O)c1ccc(Nc2nc(NCC(C)(F)F)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)cc1F | BRD4 | 1 |
82,895,621 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCN1CCN(Cc2ccc(N)nc2)CC1 | CC1(CN)CCC2(CC1)OCCO2 | CCN1CCN(Cc2ccc(Nc3nc(NCC4(C)CCC5(CC4)OCCO5)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)nc2)CC1 | sEH | 1 |
89,161,561 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(Nc3ccc(N4CCC=C(N5CCOCC5)C4=O)cc3)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)c(C)o1 | HSA | 1 |
16,678,377 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1c(N)cccc1F | Nc1nc2ccccc2s1 | Cc1c(F)cccc1Nc1nc(Nc2nc3ccccc3s2)nc(NC(COC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
218,654,550 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCC1CN2CCN1CC2 | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(NCC3CN4CCN3CC4)nc(Nc3ccnc(C(=O)N[Dy])c3)n2)c1C | BRD4 | 1 |
22,296,241 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Cl.Cl.NCc1cncc(F)c1 | Cl.Cl.NCc1ccc2scnc2c1 | CCOc1cc(Nc2nc(NCc3cncc(F)c3)nc(NCc3ccc4scnc4c3)n2)c(Cl)cc1C(=O)N[Dy] | HSA | 1 |
82,390,148 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ncns1 | Cl.NCC(F)(F)CC1CC1 | O=C(N[Dy])C1CCC(CNc2nc(NCC(F)(F)CC3CC3)nc(Nc3ncns3)n2)CC1 | sEH | 1 |
69,663,410 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cncc(F)c1 | N#Cc1nc[nH]c1N | N#Cc1ccc([C@H](CC(=O)N[Dy])Nc2nc(Nc3cncc(F)c3)nc(Nc3[nH]cnc3C#N)n2)cc1 | sEH | 1 |
265,235,596 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCc1cnc(-c2ccccc2)s1 | O=C(C[C@H](Cc1ccc(Br)cc1)Nc1nc(NCc2cnc(-c3ccccc3)s2)nc(NCc2ccc(O)c3ncccc23)n1)N[Dy] | HSA | 1 |
81,975,542 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | NCCS(=O)Cc1ccccc1 | COc1ccc(Nc2nc(NCCS(=O)Cc3ccccc3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1OC | sEH | 1 |
228,577,927 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | Nc1ncnc(=O)[nH]1 | O=C(N[Dy])c1ccc(NCc2cnc3nc(Nc4nc(Nc5ncnc(=O)[nH]5)nc(Nc5cc6cccnc6c6ncccc56)n4)[nH]c(=O)c3n2)cc1 | HSA | 1 |
21,410,018 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | N#Cc1cccc(N)n1 | Cc1cc2cc(CN)ccc2[nH]1 | CCCCC(Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(Nc2cccc(C#N)n2)n1)C(=O)N[Dy] | sEH | 1 |
83,866,772 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1F | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)nc(Nc4ncccc4F)n3)sc2c1 | sEH | 1 |
147,583,906 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1nc2nc[nH]c2c(=O)[nH]1 | O=C(N[Dy])c1cccc(Cl)c1Nc1nc(NCc2cncc(F)c2)nc(Nc2nc3nc[nH]c3c(=O)[nH]2)n1 | HSA | 1 |
104,578,981 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | O=C(N[Dy])[C@H](Cc1cccnc1)Nc1nc(Nc2cc(Cl)nc(Cl)c2[N+](=O)[O-])nc(Nc2ncncc2Br)n1 | HSA | 1 |
246,300,926 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1CCCC(CN)O1 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | CC1CCCC(CNc2nc(NCC3CC(=O)N(Cc4ccccc4)C3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)O1 | sEH | 1 |
188,393,334 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1F | Cl.NCc1cc(Br)no1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cc(Br)no3)nc(Nc3cccnc3F)n2)cc1 | BRD4 | 1 |
270,952,496 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cc1ccc(C#N)cc1N | Cc1ccc(C#N)cc1Nc1nc(NCCC2CSC2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | sEH | 1 |
35,127,171 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | COc1ccc(N)cc1Cl.Cl | Cl.Cn1cc(N)ccc1=O | COc1ccc(Nc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@@H](Cc3ccc(OC)c(OC)c3)C(=O)N[Dy])n2)cc1Cl | BRD4 | 1 |
83,023,325 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COCc1ccccc1CN | COCCNC(=O)CN.Cl | COCCNC(=O)CNc1nc(NCc2ccccc2COC)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
73,947,831 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(O)CCC2 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3ccc4c(c3)C(O)CCC4)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
82,806,563 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=C1CCC(CN)CC1.Cl | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | C=C1CCC(CNc2nc(NCC(C)(CC(C)C)NC(=O)c3cc(Cl)c(Cl)[nH]3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)CC1 | sEH | 1 |
288,130,582 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cc1ccc(S(C)(=O)=O)cc1N | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(NCc2cncc(F)c2)nc(N2C3CCCCC3C[C@@H]2C(=O)N[Dy])n1 | HSA | 1 |
247,860,119 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCOC1 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | O=C(C[C@@H](Cc1ccc(Cl)cc1Cl)Nc1nc(NCC2CC(=O)N(Cc3ccccc3)C2)nc(NCC2(F)CCOC2)n1)N[Dy] | sEH | 1 |
82,350,338 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(F)c(Cl)cc1F | Nc1ncc(-c2ccccc2)s1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cc(F)c(Cl)cc3F)nc(Nc3ncc(-c4ccccc4)s3)n2)CC1 | sEH | 1 |
59,847,694 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | Nc1ncnc(=O)[nH]1 | Cc1cccc(C(=O)N[Dy])c1Nc1nc(Nc2cn[nH]c2)nc(Nc2ncnc(=O)[nH]2)n1 | HSA | 1 |
82,040,312 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1c(CN)oc2ccc(F)cc12.Cl | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Cc1c(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(O)C4C5CC6C7C5CC4C7C63)n2)oc2ccc(F)cc12 | sEH | 1 |
83,044,058 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)ccc1N | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | COc1cc(F)ccc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)n1 | sEH | 1 |
261,110,023 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | NCC1(C2CC2)CCCO1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC4(C5CC5)CCCO4)nc(N[C@H](CC(=O)N[Dy])c4cccs4)n3)ccc2[nH]1 | HSA | 1 |
169,160,702 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(Nc3cncc(OC)c3)nc(Nc3cc(Cl)ccc3C(=O)N[Dy])n2)n1 | sEH | 1 |
22,631,493 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Nc1cc(-c2cccc(Br)c2)no1 | Nc1ccc2c(c1)CNC2=O | CCOc1cc(Nc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3cc(-c4cccc(Br)c4)no3)n2)c(Cl)cc1C(=O)N[Dy] | BRD4 | 1 |
263,031,679 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1nccc(Cl)n1 | O=C(C[C@H](C/C=C/c1ccccc1)Nc1nc(NCC=Cc2cccnc2)nc(Nc2nccc(Cl)n2)n1)N[Dy] | HSA | 1 |
275,676,023 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | NCC1(C2CC2)CCCO1 | CC(C)(CCC#N)CNc1nc(NCC2(C3CC3)CCCO2)nc(N2CCC[C@@H]2CC(=O)N[Dy])n1 | sEH | 1 |
139,988,419 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NC1CCC(=O)CC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4c(C(=O)O)cccc4C(=O)N[Dy])nc(NC4CCC(=O)CC4)n3)ccc2[nH]1 | HSA | 1 |
18,392,427 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)OCCCO2 | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(Nc3ccc4c(c3)OCCCO4)nc(NC(CC(C)C)C(=O)N[Dy])n2)[nH]n1 | BRD4 | 1 |
82,037,717 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | Cc1cscc1CN | Cc1cscc1CNc1nc(NCc2cncc(Br)c2C)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
55,752,908 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COC(=O)c1cccc(N)n1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | COC(=O)c1cccc(Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(NC(CC(=O)N[Dy])c3ccc(C)cc3)n2)n1 | sEH | 1 |
81,945,779 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(Br)ccc1N | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | COc1cc(Br)ccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2(O)C3C4CC5C6C4CC3C6C52)n1 | sEH | 1 |
218,555,034 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | O=C(N[Dy])c1cc(Nc2nc(NCc3cnoc3C3CC3)nc(NCC3(c4ccc(Cl)cc4Cl)CCCC3)n2)ccn1 | BRD4 | 1 |
283,590,943 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1[nH][nH]c(=O)c1CCN | Cc1nnsc1CN | Cc1nnsc1CNc1nc(NCCc2c(C)[nH][nH]c2=O)nc(N2[C@H](C(=O)N[Dy])C[C@@H]3CCCC[C@@H]32)n1 | HSA | 1 |
82,292,732 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC1 | Cc1cnc(O)c(N)c1 | Cc1cnc(O)c(Nc2nc(NCCC3CC3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
21,062,805 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)ccc1O | CCC(CN)Oc1ccccc1C.Cl | CCCCC(Nc1nc(NCC(CC)Oc2ccccc2C)nc(Nc2ccc(O)c(C)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
178,164,486 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCC3Cc4ccccc4C3)nc(Nc3cc([N+](=O)[O-])ccc3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
231,674,719 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ncc(C(=O)N[Dy])s2)nc(Nc2ccc(C#N)cc2[N+](=O)[O-])n1 | HSA | 1 |
167,094,980 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | Cl.Cl.NCc1cncc(F)c1 | Cc1ccccc1-c1csc(Nc2nc(NCc3cncc(F)c3)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)n1 | sEH | 1 |
32,659,555 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Nc1nccc(Cl)n1 | Cc1cc2cc(CN)ccc2[nH]1 | COc1cc(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(Nc3nccc(Cl)n3)n2)c(C(=O)N[Dy])c(OC)c1 | HSA | 1 |
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