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 |
|---|---|---|---|---|---|---|
14,456,141 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | COc1cncc(N)c1 | Cl.Cl.NCc1nccn1-c1ccccc1 | COc1cncc(Nc2nc(NCc3nccn3-c3ccccc3)nc(N3CCN(C(=O)OC(C)(C)C)C3C(=O)N[Dy])n2)c1 | sEH | 1 |
83,407,778 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccccc1F | NCc1nc(-c2ccsc2)no1 | O=C(NCCNc1nc(NCc2nc(-c3ccsc3)no2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)c1ccccc1F | sEH | 1 |
248,182,968 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CC12CCC(CN)(C1)OC2.Cl | CC12CCC(CNc3nc(Nc4cc(N5CCNCC5)ccc4[N+](=O)[O-])nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(Cl)cc4Cl)n3)(C1)OC2 | BRD4 | 1 |
83,368,259 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | Nc1ccc(F)cc1Cl | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3CCN(c4ccc(Br)cc4)C3)nc(Nc3ccc(F)cc3Cl)n2)CC1 | sEH | 1 |
220,755,139 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | NCCS(=O)Cc1ccccc1 | O=C(N[Dy])c1cncc(Nc2nc(NCCS(=O)Cc3ccccc3)nc(Nc3ccc(O)cc3Cl)n2)n1 | HSA | 1 |
82,471,136 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1CCOC1 | NCCc1ncc(Br)s1 | O=C(N[Dy])C1CCC(CNc2nc(NCCc3ncc(Br)s3)nc(NCCC3CCOC3)n2)CC1 | sEH | 1 |
18,944,586 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cnc(Cl)nc1N | Nc1cc(Cl)c(O)c(Cl)c1 | Cc1cnc(Cl)nc1Nc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | BRD4 | 1 |
285,420,490 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc2cccnc12 | Cc1ccc([N+](=O)[O-])c(N)n1 | Cc1ccc([N+](=O)[O-])c(Nc2nc(Nc3nccc4cccnc34)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)n1 | HSA | 1 |
81,718,544 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=C(Cl)CN.Cl | NCc1cc(F)cc(F)c1 | C=C(Cl)CNc1nc(NCc2cc(F)cc(F)c2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
121,781,401 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccc1F | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | O=C(N[Dy])[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(Nc2cc(Cl)ccc2F)nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)n1 | HSA | 1 |
273,512,273 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | CC(CNc1nc(Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)nc(N[C@@H](CC(=O)N[Dy])c2ccc(F)cc2)n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
185,707,495 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | Nc1cncc(F)c1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3ccc(-n4cncn4)cc3)nc(Nc3cncc(F)c3)n2)cc1F | HSA | 1 |
270,837,424 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cccc2cc[nH]c12 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4cccc5cc[nH]c45)nc(N[C@H](CC(=O)N[Dy])Cc4ccc(I)cc4)n3)ccc2[nH]1 | HSA | 1 |
67,433,810 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ccc2ncoc2c1 | Cl.Cl.Cn1cncc1CN | Cn1cncc1CNc1nc(Nc2ccc3ncoc3c2)nc(N[C@@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1 | sEH | 1 |
151,728,748 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | Nc1cncc(F)c1 | COc1cncc(Nc2nc(Nc3cncc(F)c3)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)n1 | HSA | 1 |
87,242,982 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | CC(CCN)S(C)=O | CCC(CNc1nc(NCCC(C)S(C)=O)nc(N[C@@H](C/C=C/c2ccccc2)C(=O)N[Dy])n1)Oc1ccccc1C | BRD4 | 1 |
114,150,954 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | CS(=O)(=O)CC1(CN)CCOCC1.Cl | CS(=O)(=O)CC1(CNc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)CCOCC1 | BRD4 | 1 |
83,594,771 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | Nc1nc2ccccc2[nH]1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3c[nH]c4ccccc34)nc(Nc3nc4ccccc4[nH]3)n2)CC1 | sEH | 1 |
120,018,978 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1C | Nc1n[nH]c2ncccc12 | COC(=O)c1ccc(Nc2nc(Nc3n[nH]c4ncccc34)nc(N[C@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)cc1C | BRD4 | 1 |
129,348,491 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4c(F)cccc4N4CCCC4)nc(N[C@H]4C=C[C@@H](C(=O)N[Dy])C4)n3)ccc2[nH]1 | sEH | 1 |
246,226,505 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | C=C(Cl)CN.Cl | Cc1cc2cc(CN)ccc2[nH]1 | C=C(Cl)CNc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1 | sEH | 1 |
83,057,321 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)cc1C#N.Cl | Nc1ncco1 | COc1ccc(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ncco3)n2)cc1C#N | sEH | 1 |
17,052,609 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | N#Cc1ccc(N)cc1C(F)(F)F | NCc1nc2ccccc2s1 | CC(C)(C)OCC(Nc1nc(NCc2nc3ccccc3s2)nc(Nc2ccc(C#N)c(C(F)(F)F)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
290,653,303 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(Nc2cc(Cl)c(F)c(Cl)c2)nc(N2CC[C@@H]2C(=O)N[Dy])n1 | HSA | 1 |
214,194,349 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)n1 | HSA | 1 |
260,168,559 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | N#Cc1ccsc1N | N#Cc1ccsc1Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1 | BRD4 | 1 |
127,331,424 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(N[C@H](Cc2ccccc2Cl)C(=O)N[Dy])n1 | BRD4 | 1 |
219,863,664 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1cc(C2CC2)[nH]n1 | O=C(N[Dy])c1cc(Cl)ncc1Nc1nc(Nc2cc(C3CC3)[nH]n2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
34,935,412 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | CC1(CCCCN)OCCO1 | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(NCCCCC2(C)OCCO2)nc(N[C@@H](Cc2ccc(OC)c(OC)c2)C(=O)N[Dy])n1 | HSA | 1 |
104,026,627 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(Br)n1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3cn(C)nc3Br)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)c1 | HSA | 1 |
59,697,313 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)c(F)c1 | Cc1nnc(N)s1 | Cc1nnc(Nc2nc(Nc3cc(F)c(F)c(F)c3)nc(Nc3c(C)cccc3C(=O)N[Dy])n2)s1 | HSA | 1 |
86,592,684 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1 | BRD4 | 1 |
227,813,030 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | COC(=O)c1ccsc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2nc3ncc(CNc4ccc(C(=O)N[Dy])cc4)nc3c(=O)[nH]2)nc(Nc2sccc2C(=O)OC)n1 | sEH | 1 |
17,732,946 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ncccc1N | CC(O)CCN | COc1ncccc1Nc1nc(NCCC(C)O)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
85,646,206 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | O=C(N[Dy])[C@H](Nc1nc(NCc2nnc3ncccn23)nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1)C1CCCC1 | HSA | 1 |
185,270,758 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC(C)S(N)(=O)=O)nc(Nc4ccc(C(=O)N[Dy])c(F)c4)n3)ccc2[nH]1 | HSA | 1 |
82,702,673 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ncccc12 | Nc1ccsc1.O=C(O)C(=O)O | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccsc3)nc(Nc3cccc4ncccc34)n2)CC1 | sEH | 1 |
50,949,755 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3cn(-c4ccccc4)nc3-c3ccncc3)nc(Nc3ccc(C(=O)N[Dy])cc3C)n2)n1 | sEH | 1 |
148,357,657 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | Cc1ccsc1CN | COC(=O)c1cncc(Nc2nc(NCc3sccc3C)nc(Nc3c(F)cc(Br)cc3C(=O)N[Dy])n2)c1 | HSA | 1 |
6,822,042 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccccc1OCCCCN | Cc1ccsc1CN | C=CCC(Nc1nc(NCCCCOc2ccccc2OC)nc(NCc2sccc2C)n1)C(=O)N[Dy] | BRD4 | 1 |
105,240,172 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1ccc(N2CCCC2=O)cc1 | O=C(N[Dy])[C@H](Cc1ccco1)Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2ccc(N3CCCC3=O)cc2)n1 | HSA | 1 |
82,776,536 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1CO | CCC(CN)Oc1ccccc1C.Cl | CCC(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ncccc2CO)n1)Oc1ccccc1C | sEH | 1 |
293,262,179 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnc(N)cn1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | COC(=O)c1cnc(Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(N3Cc4ccccc4C[C@@H]3C(=O)N[Dy])n2)cn1 | sEH | 1 |
259,460,787 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | CNC(=O)c1ccc(N)cc1F | NCCC1CCOC1 | CNC(=O)c1ccc(Nc2nc(NCCC3CCOC3)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)cc1F | BRD4 | 1 |
5,248,424 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(C(=O)N2CCOCC2)cc1 | Cc1cc2cc(CN)ccc2[nH]1 | C#CC[C@H](Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(Nc2ccc(C(=O)N3CCOCC3)cc2)n1)C(=O)N[Dy] | sEH | 1 |
182,326,371 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)ccc1N | N#Cc1ccc2nc(N)sc2c1 | Cc1cc(O)ccc1Nc1nc(Nc2ccc(C(=O)N[Dy])c(C(=O)O)c2)nc(Nc2nc3ccc(C#N)cc3s2)n1 | BRD4 | 1 |
274,187,234 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | NCC1(CO)CC2C=CC1C2 | C=C1CCC(CN)CC1.Cl | C=C1CCC(CNc2nc(NCC3(CO)CC4C=CC3C4)nc(N[C@@H](CC(=O)N[Dy])c3ccc(F)cc3)n2)CC1 | sEH | 1 |
228,929,391 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1ncccc1CN.Cl.Cl | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(NCc3cccnc3N(C)C)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)sn1 | BRD4 | 1 |
293,506,534 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1[N+](=O)[O-] | N#Cc1cnn(-c2ccccc2)c1N | Cc1nc(Nc2nc(Nc3c(C#N)cnn3-c3ccccc3)nc(N3Cc4ccccc4C[C@@H]3C(=O)N[Dy])n2)ccc1[N+](=O)[O-] | HSA | 1 |
83,756,531 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | COc1cccc(N)n1 | COc1cccc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc4c(c3)OCCCO4)n2)n1 | sEH | 1 |
81,980,111 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cn1 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | COc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc(NCc4ccc(F)cc4)ccc3[N+](=O)[O-])n2)cn1 | sEH | 1 |
10,681 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | C=C(C)COCCN.Cl | Nc1nnn[nH]1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCCOCC(=C)C)nc(Nc2nnn[nH]2)n1 | HSA | 1 |
75,007,245 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | COc1ccc(N)cc1Cl.Cl | COc1ccc(Nc2nc(Nc3ccc(N4CCC=C(N5CCOCC5)C4=O)cc3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)cc1Cl | BRD4 | 1 |
54,027,876 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Cl.NCc1cc2ccccc2[nH]c1=O | Nc1ccc2c(c1)CNC2=O | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3cc4ccccc4[nH]c3=O)nc(Nc3ccc4c(c3)CNC4=O)n2)c1C | BRD4 | 1 |
97,344,087 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | Cl.Cn1cc(N)ccc1=O | Cc1cc([N+](=O)[O-])c(Nc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)cc1Cl | BRD4 | 1 |
83,845,589 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)c(Cl)n1 | Cc1ccc([N+](=O)[O-])c(N)n1 | Cc1ccc([N+](=O)[O-])c(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ncc(Cl)c(Cl)n3)n2)n1 | sEH | 1 |
118,438,709 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC[C@@H]4COC[C@H]4O)nc(N[C@H](Cc4cc(F)cc(F)c4)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
91,073,846 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | COc1cncc(N)c1 | COc1cncc(Nc2nc(NCc3cnc4n3CCOC4)nc(N[C@@H](Cc3c(F)c(F)c(F)c(F)c3F)C(=O)N[Dy])n2)c1 | sEH | 1 |
82,517,435 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)c1 | Cc1nc(N)ccc1Cl | Cc1nc(Nc2nc(NCc3cccc(C(F)(F)F)c3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)ccc1Cl | sEH | 1 |
116,759,359 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | Nc1cn2nc(Cl)ccc2n1 | COC(=O)c1cncc(Nc2nc(Nc3cn4nc(Cl)ccc4n3)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)c1 | HSA | 1 |
83,374,481 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(NCC3Cc4ccccc4C3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c1C | sEH | 1 |
47,930,728 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Br.Br.NCC1CCCN1c1cccnn1 | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCC2CCCN2c2cccnn2)nc(Nc2nncs2)n1 | HSA | 1 |
81,878,861 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(Cl)ccc1N | Cl.Nc1cc(O)ccn1 | COC(=O)c1cc(Cl)ccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(O)ccn2)n1 | sEH | 1 |
123,636,021 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | NCCc1ccncc1F | Cn1cc(Nc2nc(NCCc3ccncc3F)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
168,433,444 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1ccc(N2CCOCC2)cc1 | O=C(N[Dy])c1cc(Cl)cc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3ccc(N4CCOCC4)cc3)n2)c1 | HSA | 1 |
83,016,944 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | NCC1(O)CC1 | COCC1(CNc2nc(NCC3(O)CC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)CCCCC1 | sEH | 1 |
276,185,213 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCCCC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC4(F)CCCCC4)nc(N4CCC[C@@H]4CC(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
82,683,893 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | Cl.NCC1CCCC2(CCC2)C1O | O=C(N[Dy])C1CCC(CNc2nc(NCC3CCCC4(CCC4)C3O)nc(Nc3cccc(-n4cncn4)c3)n2)CC1 | sEH | 1 |
83,589,842 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | CC(C)(C)OC(=O)N1Cc2c(Nc3nc(NCc4c(F)cccc4N4CCCC4)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)n[nH]c2C1(C)C | sEH | 1 |
98,625,512 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CNC(=O)C1 | Cl.Cl.NCc1cncc(F)c1 | O=C1CC(CNc2nc(NCc3cncc(F)c3)nc(N[C@@H](Cc3ccc(F)cc3)C(=O)N[Dy])n2)CN1 | sEH | 1 |
82,544,831 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cnn(Cc2ccccc2)c1 | Nc1ccc2c(c1)C(=O)CCC2 | O=C1CCCc2ccc(Nc3nc(NCc4cnn(Cc5ccccc5)c4)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)cc21 | sEH | 1 |
290,656,354 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | Nc1nc2ccccc2[nH]1 | O=C(N[Dy])[C@H]1CCN1c1nc(Nc2cc(Cl)c([N+](=O)[O-])cn2)nc(Nc2nc3ccccc3[nH]2)n1 | HSA | 1 |
17,617,134 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1ccc(N)cc1OC | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COC(=O)c1ccc(Nc2nc(NCc3ccc(OC)c(CN4CCOCC4)c3)nc(NC(CC(C)C)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
264,933,211 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnccc1N | N#Cc1c[nH]nc1N | COC(=O)c1cnccc1Nc1nc(Nc2n[nH]cc2C#N)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | HSA | 1 |
83,560,148 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCc3c[nH]c4cc(Cl)ccc34)nc(NCCC3CSC3)n2)CC1 | sEH | 1 |
72,470,619 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2(C1)CC2(F)F | Cl.Cn1cc(CN)c(Br)n1 | Cn1cc(CNc2nc(NCC3CC4(C3)CC4(F)F)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)c(Br)n1 | BRD4 | 1 |
160,800,525 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cccc2cc[nH]c12 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCc3cccc4cc[nH]c34)nc(Nc3cc(Br)ccc3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
207,116,357 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | NCc1ccc(F)nc1 | CCOC(=O)c1ncccc1Nc1nc(NCc2ccc(F)nc2)nc(Nc2cccc(-c3cccc(C(=O)N[Dy])c3)c2O)n1 | sEH | 1 |
17,107,565 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1CSC1 | Nc1cc(Cl)nc(Cl)n1 | CC(C)(C)OCC(Nc1nc(NCCC2CSC2)nc(Nc2cc(Cl)nc(Cl)n2)n1)C(=O)N[Dy] | sEH | 1 |
104,510,902 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | Cc1nc(CN)sc1C | Cc1nc(CNc2nc(Nc3cn[nH]c3)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)sc1C | HSA | 1 |
83,250,779 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Cl.NCCS(=O)(=O)Nc1ccccc1 | Cn1ccnc1Cn1c(CCCNc2nc(NCCS(=O)(=O)Nc3ccccc3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)nc2c1CCCC2 | sEH | 1 |
46,265,507 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.NCCC(=O)NCc1ccccc1 | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(NCCC(=O)NCc2ccccc2)nc(NCc2cncc(F)c2)n1 | sEH | 1 |
190,927,302 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cl.NCCN1CCCS1(=O)=O | COc1ccc(Nc2nc(NCCN3CCCS3(=O)=O)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)cc1OC | BRD4 | 1 |
83,535,548 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCCC1 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(NCC4(O)CCCC4)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)cc2)ccn1 | sEH | 1 |
119,012,784 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1[N+](=O)[O-] | CC(C)(CN)C(=O)N1CCCC1 | COc1ccc(Nc2nc(NCC(C)(C)C(=O)N3CCCC3)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)cc1[N+](=O)[O-] | BRD4 | 1 |
259,498,602 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | COC(CN)C1CCCOC1 | CC(CCN)S(C)=O | COC(CNc1nc(NCCC(C)S(C)=O)nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1)C1CCCOC1 | BRD4 | 1 |
117,415,134 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | CC(=O)SCCN.Cl | CC(=O)SCCNc1nc(Nc2cc(Cl)c(F)c(Cl)c2)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 1 |
36,905,599 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ccc2c(c1)CC(=O)N2 | Nc1ccc2nccn2c1 | COc1ccc(Nc2nc(Nc3ccc4c(c3)CC(=O)N4)nc(Nc3ccc4nccn4c3)n2)c(C(=O)N[Dy])c1 | HSA | 1 |
249,981,467 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3ccc(-n4cncn4)cc3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)n1 | sEH | 1 |
97,467,802 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1nc2c(s1)COCC2 | O=C(N[Dy])[C@H](Cc1ccc(F)c(F)c1)Nc1nc(NCc2cncc(F)c2)nc(Nc2nc3c(s2)COCC3)n1 | HSA | 1 |
82,105,595 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | Cl.NCCCCN1C(=O)c2ccccc2C1=O | Cc1ccc(O)c(CNc2nc(NCCCCN3C(=O)c4ccccc4C3=O)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
229,651,801 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | Nc1ncnc(=O)[nH]1 | O=C(N[Dy])c1cc(Br)cnc1Nc1nc(Nc2cc(Cl)ncn2)nc(Nc2ncnc(=O)[nH]2)n1 | HSA | 1 |
83,509,667 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccnc1N | Cc1nnc(N)o1 | Cc1nnc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ncccc3C#N)n2)o1 | sEH | 1 |
184,567,905 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | COc1cc(CN)c(Br)cn1 | COc1cc(CNc2nc(NCCCc3nnc(C)s3)nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)n2)c(Br)cn1 | BRD4 | 1 |
114,174,444 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CS(=O)(=O)CC1(CN)CCOCC1.Cl | CS(=O)(=O)CC1(CNc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)CCOCC1 | BRD4 | 1 |
200,702,153 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | COc1cc(Br)ccc1N | Cl.Cl.NCc1ccc(O)c2ncccc12 | COc1cc(Br)ccc1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2ccc(F)c(C(=O)N[Dy])c2F)n1 | sEH | 1 |
31,001,678 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cl.Cl.NCc1ccc2ccccc2n1 | Cc1cc2cc(CN)ccc2[nH]1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(NCc3ccc4ccccc4n3)n2)cn1 | sEH | 1 |
184,864,559 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCSC1 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(NCC2(O)CCSC2)nc(Nc2ccc(C(=O)N[Dy])c(Cl)c2)n1 | sEH | 1 |
106,836,599 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | Cl.NCC1CCCC2(CCC2)C1O | CC1(CCCCNc2nc(NCC3CCCC4(CCC4)C3O)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)OCCO1 | sEH | 1 |
83,623,997 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccs1 | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(NCc3cccs3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)s1 | sEH | 1 |
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