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 |
|---|---|---|---|---|---|---|
20,308,325 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | N#Cc1c(N)cccc1F | Cl.NCC12CC3CC(CC(C3)C1)C2 | CCC(C)C(Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2cccc(F)c2C#N)n1)C(=O)N[Dy] | sEH | 1 |
117,062,107 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1[nH]c(=O)ncc1F | O=C(N[Dy])[C@@H](CCC1CCCCC1)Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2[nH]c(=O)ncc2F)n1 | HSA | 1 |
263,529,016 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | NCCOc1cccnc1 | O=C(C[C@H](C/C=C/c1ccccc1)Nc1nc(NCCOc2cccnc2)nc(Nc2ccc3cnccc3c2)n1)N[Dy] | HSA | 1 |
20,117,870 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | CCC(C)C(Nc1nc(NCCCCN2C(=O)c3ccccc3C2=O)nc(NCc2cncc(F)c2)n1)C(=O)N[Dy] | sEH | 1 |
195,736,538 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(C(=O)N[Dy])nc2)nc(Nc2cnc(C#N)c(C(F)(F)F)c2)n1 | sEH | 1 |
83,401,301 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | COc1c(N)ncnc1Cl | COc1c(Cl)ncnc1Nc1nc(NCCN2C(=O)c3ccccc3S2(=O)=O)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
110,539,304 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CN(CCN)C1CCOCC1 | CN(CCNc1nc(NCc2cncc(F)c2)nc(N[C@@H]2CC[C@H](C(=O)N[Dy])C2)n1)C1CCOCC1 | sEH | 1 |
25,305,085 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | COc1cc(F)ccc1N | Nc1nc2cccc(Br)n2n1 | COc1cc(F)ccc1Nc1nc(Nc2nc3cccc(Br)n3n2)nc(N(C)[C@@H](CC2CCCCC2)C(=O)N[Dy])n1 | HSA | 1 |
83,188,295 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(Cl)n1 | NCCc1nccc(C2CC2)n1 | Cc1ccc(Nc2nc(NCCc3nccc(C4CC4)n3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c(Cl)n1 | sEH | 1 |
72,374,387 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | O=C1CCC(N2C(=O)c3cccc(Nc4nc(NCC5CCN(CC(F)F)CC5)nc(NC(CC5CCCCC5)C(=O)N[Dy])n4)c3C2=O)C(=O)N1 | sEH | 1 |
83,266,448 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Cc1cc(N)ncc1[N+](=O)[O-] | Cc1cc(Nc2nc(NCC=Cc3cccnc3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)ncc1[N+](=O)[O-] | sEH | 1 |
148,021,635 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]c(=O)[nH]c2c1 | Cn1cc(C(F)F)c(CN)n1 | Cn1cc(C(F)F)c(CNc2nc(Nc3ccc4[nH]c(=O)[nH]c4c3)nc(Nc3c(Cl)cccc3C(=O)N[Dy])n2)n1 | BRD4 | 1 |
83,080,553 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | Cl.Cl.NCC(O)c1ccncc1 | COc1ccccc1OCCCCNc1nc(NCC(O)c2ccncc2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
167,679,536 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | CC(C)c1nnc([C@H]2C[C@H](CNc3nc(Nc4cc(C(=O)N[Dy])ccc4Cl)nc(Nc4cccc5cnccc45)n3)[C@H](O)C2)[nH]1 | sEH | 1 |
112,718,425 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.Cl.NCc1ccc2scnc2c1 | O=C(N[Dy])[C@@H](Nc1nc(NCc2cncc(F)c2)nc(NCc2ccc3scnc3c2)n1)C1CCCC1 | HSA | 1 |
76,651,004 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | Cl.NCC12CC3CC(CC(C3)C1)C2 | Cc1cc([N+](=O)[O-])c(Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(NC3(C(=O)N[Dy])CCC3)n2)cc1Cl | sEH | 1 |
39,008,214 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1cnccn1 | COc1cccc(C(=O)N[Dy])c1Nc1nc(Nc2cnccn2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
82,597,718 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(CC2COC(=O)N2)cc1 | C#CCOc1ccc(CN)cc1.Cl | C#CCOc1ccc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(CC4COC(=O)N4)cc3)n2)cc1 | sEH | 1 |
30,650,050 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | CN1C(=O)Cc2cc(CN)ccc21.Cl | Cn1nnc(N)n1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCc3ccc4c(c3)CC(=O)N4C)nc(Nc3nnn(C)n3)n2)cn1 | HSA | 1 |
17,243,605 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(Cn2ccnc2)cc1 | Cc1c(Br)cncc1CN.Cl.Cl | Cc1c(Br)cncc1CNc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(NC(COC(C)(C)C)C(=O)N[Dy])n1 | HSA | 1 |
271,338,524 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)c1c(Cl)cccc1Cl | Cl.Cl.NCc1nccn1-c1ccccc1 | CC(CNc1nc(NCc2nccn2-c2ccccc2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1)c1c(Cl)cccc1Cl | sEH | 1 |
288,757,894 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | N#Cc1c[nH]nc1N | CC(C)Cn1cnc2c(Nc3nc(Nc4n[nH]cc4C#N)nc(N4CCCC[C@@H]4C(=O)N[Dy])n3)nc3ccccc3c21 | HSA | 1 |
34,268,809 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cl.Cl.NCc1nccn1-c1ccccc1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3ccc(O)c4ncccc34)nc(NCc3nccn3-c3ccccc3)n2)c1 | HSA | 1 |
24,476,350 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.Cl.NCc1cncc(F)c1 | Nc1nc(Cl)c(C=O)c(Cl)n1 | CCc1cccc(Nc2nc(NCc3cncc(F)c3)nc(Nc3nc(Cl)c(C=O)c(Cl)n3)n2)c1C(=O)N[Dy] | HSA | 1 |
74,582,657 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCc1cnc(-c2ccccc2)s1 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCc2cnc(-c3ccccc3)s2)nc(NCc2ccc(O)c3ncccc23)n1 | sEH | 1 |
82,611,503 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(C(F)(F)F)c1 | Cl.NCCCNC(=O)C1CCC1 | O=C(N[Dy])C1CCC(CNc2nc(NCCCNC(=O)C3CCC3)nc(Nc3ccc(F)c(C(F)(F)F)c3)n2)CC1 | sEH | 1 |
164,779,425 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cn1 | Cl.Cn1cc(N)ccc1=O | COc1ccc(Nc2nc(Nc3ccc(=O)n(C)c3)nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)n2)cn1 | BRD4 | 1 |
83,832,758 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(C2CC2)cs1 | Cl.Cl.NCc1ccncc1C(F)(F)F | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3ccncc3C(F)(F)F)nc(Nc3nc(C4CC4)cs3)n2)CC1 | sEH | 1 |
89,711,483 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)cc(C)c1N | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4c(C)cc(O)cc4C)nc(N[C@@H](CCC4CCCCC4)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
82,268,144 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(C(N)=O)=NO1 | NCCC(O)C1CCCC1 | NC(=O)C1=NOC(CNc2nc(NCCC(O)C3CCCC3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)C1 | sEH | 1 |
83,639,057 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(-c2ccccc2)[nH]n1 | NCc1cccc(C(=O)N2CCCC2)c1 | O=C(c1cccc(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cc(-c4ccccc4)[nH]n3)n2)c1)N1CCCC1 | sEH | 1 |
173,521,276 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(Nc2cncc(OC)n2)nc(Nc2cc(F)c(F)cc2C(=O)N[Dy])n1 | HSA | 1 |
189,633,071 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | CC(F)(F)CN.Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC(C)(F)F)nc(Nc4ccc(C(=O)N[Dy])cc4Cl)n3)ccc2[nH]1 | sEH | 1 |
83,099,171 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ncccc1N | Nc1ccnc(Cl)c1 | COc1ncccc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccnc(Cl)c2)n1 | sEH | 1 |
128,458,686 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ncccc12 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | O=C(N[Dy])[C@@H](Cc1csc2ccccc12)Nc1nc(NCCCCN2C(=O)c3ccccc3C2=O)nc(Nc2cccc3ncccc23)n1 | BRD4 | 1 |
37,299,540 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COc1ccc(CN)c(C)c1OC | Cl.Cn1cc(N)ccc1=O | COc1ccc([C@H](Nc2nc(NCc3ccc(OC)c(OC)c3C)nc(Nc3ccc(=O)n(C)c3)n2)C(=O)N[Dy])cc1 | BRD4 | 1 |
82,792,151 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1noc2ccc(F)cc12 | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2noc3ccc(F)cc23)n1 | sEH | 1 |
82,476,404 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | CC1CN(c2cc(CN)ccn2)CCO1 | CC1CN(c2cc(CNc3nc(NCCC4SCCS4)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)ccn2)CCO1 | sEH | 1 |
18,851,610 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1c(CN)oc2ccc(F)cc12.Cl | COc1ccc(N)cc1OC | COc1ccc(Nc2nc(NCc3oc4ccc(F)cc4c3C)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)cc1OC | BRD4 | 1 |
82,335,866 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1ccno1 | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(NCCc3ccno3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
47,062,537 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCOC1.Cl | Cl.Cl.NCc1cncc(F)c1 | COC1(CNc2nc(NCc3cncc(F)c3)nc(Nc3cc(C(=O)N[Dy])c(Br)cc3C)n2)CCOC1 | HSA | 1 |
180,146,932 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)ccc1N | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | Cc1cc(O)ccc1Nc1nc(NCC(O)c2ccc(Cl)s2)nc(Nc2ccc(Br)c(C(=O)N[Dy])c2)n1 | HSA | 1 |
27,766,407 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cn1cc(N)ccc1=O | Cc1nc(CCN)sc1C | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCCc3nc(C)c(C)s3)nc(Nc3ccc(=O)n(C)c3)n2)c1 | BRD4 | 1 |
269,606,681 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCCN1CCCOCC1 | O=C(C[C@H](Cc1ccc(F)cc1)Nc1nc(NCCN2CCCOCC2)nc(NCc2cncc(F)c2)n1)N[Dy] | sEH | 1 |
209,402,787 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | Nc1ccc2c(c1)CNC2=O | COCC1(CNc2nc(Nc3cccc(C(=O)N[Dy])c3)nc(Nc3ccc4c(c3)CNC4=O)n2)CCCCC1 | BRD4 | 1 |
82,886,510 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCC(C)(O)CCN | Nc1nc(Br)cn2ccnc12 | CCC(C)(O)CCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nc(Br)cn3ccnc23)n1 | sEH | 1 |
82,481,948 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCN1CC2CCC1C2 | COCc1ccc(N)cc1 | COCc1ccc(Nc2nc(NCCN3CC4CCC3C4)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1 | sEH | 1 |
82,506,044 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | Cl.Cl.NCC1(c2ccncc2)CC1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3c[nH]c4ccccc34)nc(NCC3(c4ccncc4)CC3)n2)CC1 | sEH | 1 |
117,521,451 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | COC1CCC(CCN)CC1 | COC1CCC(CCNc2nc(Nc3ccc4c(c3)CCCC4=O)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)CC1 | BRD4 | 1 |
82,773,293 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nccc(Cl)n1 | Cn1ccc(N)n1 | Cn1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nccc(Cl)n3)n2)n1 | sEH | 1 |
82,438,943 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | COc1cncc(N)c1 | COc1cncc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(CO)CC4C=CC3C4)n2)c1 | sEH | 1 |
218,342,844 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | Cc1nnc(CCCNc2nc(NCC(C)(CC(C)C)NC(=O)c3cc(Cl)c(Cl)[nH]3)nc(Nc3ccnc(C(=O)N[Dy])c3)n2)s1 | BRD4 | 1 |
123,981,456 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cn1c(N)cc(=O)n(C)c1=O | Cn1c(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)cc(=O)n(C)c1=O | BRD4 | 1 |
82,259,231 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCCCC1 | NCc1cnns1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cnns3)nc(NCC3(F)CCCCC3)n2)CC1 | sEH | 1 |
82,410,839 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1Cl | CS(=O)(=O)CC1(CN)CCOCC1.Cl | CS(=O)(=O)CC1(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(Cl)c(C#N)c3)n2)CCOCC1 | sEH | 1 |
82,442,591 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CCOC1 | Cc1nc(N)ccc1Cl | Cc1nc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(CO)CCOC3)n2)ccc1Cl | sEH | 1 |
192,152,674 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc2cccc(N)c2n1 | Nc1cn[nH]c1 | Cc1ccc2cccc(Nc3nc(Nc4cn[nH]c4)nc(Nc4ccc(C(=O)N[Dy])cc4O)n3)c2n1 | HSA | 1 |
47,866,303 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cc1Cl | NCCC(=O)NCc1ccncc1 | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCCC(=O)NCc2ccncc2)nc(Nc2cnc(Cl)cc2Cl)n1 | HSA | 1 |
265,776,271 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | Nc1nc(Cl)c2[nH]cnc2n1 | O=C(C[C@H](Cc1ccc(Br)cc1)Nc1nc(Nc2nc(Cl)c3[nH]cnc3n2)nc(Nc2nc(-c3cccnc3)cs2)n1)N[Dy] | HSA | 1 |
83,247,968 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | NCCc1nccc(C2CC2)n1 | Cc1sc(CCNc2nc(NCCc3nccc(C4CC4)n3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)nc1-c1ccccc1 | sEH | 1 |
73,909,587 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1F | Cl.NCc1cc(Br)no1 | O=C(N[Dy])C(CCc1ccccc1)Nc1nc(NCc2cc(Br)no2)nc(Nc2ccc(F)cc2F)n1 | BRD4 | 1 |
82,111,724 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | Cc1cc(N)cnc1Br | Cc1cc(Nc2nc(NCCCOc3cccc(C)c3C)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cnc1Br | sEH | 1 |
48,210,806 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COc1ccc(O)c(N)c1 | Nc1cn[nH]c1 | COc1ccc(O)c(Nc2nc(Nc3cn[nH]c3)nc(Nc3c(Br)cc(C)cc3C(=O)N[Dy])n2)c1 | sEH | 1 |
191,563,514 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cn1cc(C(F)F)c(CN)n1 | Cn1cc(C(F)F)c(CNc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)n1 | sEH | 1 |
91,377,195 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | N#Cc1ccsc1N | N#Cc1ccsc1Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(N[C@@H](Cc2c(F)c(F)c(F)c(F)c2F)C(=O)N[Dy])n1 | BRD4 | 1 |
86,425,659 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1F | NCc1ccc(CN2CCCC2=O)cc1 | Cc1cc(Nc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)ccc1F | BRD4 | 1 |
219,737,971 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(NCC2CCC(C(F)F)CC2)nc(Nc2cnc(Cl)cc2C(=O)N[Dy])n1 | HSA | 1 |
116,352,453 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.Cl.NCc1nc2c(s1)CCC2 | O=C(N[Dy])[C@@H](CC1CCCC1)Nc1nc(NCc2nc3c(s2)CCC3)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
12,278,891 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cncc(N)n1 | Cl.Cl.Cn1cncc1CN | COc1cncc(Nc2nc(NCc3cncn3C)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n2)n1 | sEH | 1 |
244,897,109 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)cnc1Cl | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(C[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2cc(Cl)cnc2Cl)n1)N[Dy] | sEH | 1 |
243,369,551 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)cc1N | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4cc(Cl)ncc4C)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(Br)cc4)n3)ccc2[nH]1 | sEH | 1 |
263,419,531 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nc(Cl)n1 | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COc1ccc(CNc2nc(Nc3cc(Cl)nc(Cl)n3)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)cc1CN1CCOCC1 | HSA | 1 |
23,374,468 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)n1 | HSA | 1 |
83,401,901 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | Cl.NCc1nnc2c(=O)[nH]ccn12 | O=C1c2ccccc2S(=O)(=O)N1CCNc1nc(NCc2nnc3c(=O)[nH]ccn23)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
259,313,103 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | CC(=O)SCCN.Cl | Cl.NCC1CCCC1 | CC(=O)SCCNc1nc(NCC2CCCC2)nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1 | BRD4 | 1 |
125,578,439 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | N#Cc1c[nH]nc1N | COc1cncc(Nc2nc(Nc3n[nH]cc3C#N)nc(N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)c1 | sEH | 1 |
188,475,572 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2nncs2)n1 | sEH | 1 |
187,506,062 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1nc2cc(Br)ccn2n1 | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2nc3cc(Br)ccn3n2)n1 | sEH | 1 |
167,452,130 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(NCCC2CSC2)nc(Nc2cc(C(=O)N[Dy])ccc2Cl)n1 | sEH | 1 |
82,193,087 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | O=C(N[Dy])C1CCC(CNc2nc(NCCc3nnc4c(=O)[nH]ccn34)nc(NCCn3cnc4ccsc4c3=O)n2)CC1 | sEH | 1 |
16,609,497 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)cc1OC | Nc1n[nH]c2c(F)c(F)ccc12 | COc1ccc(Nc2nc(Nc3n[nH]c4c(F)c(F)ccc34)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
290,068,551 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cl.NCC1OCCc2ccsc21 | COc1ccc(Nc2nc(NCC3OCCc4ccsc43)nc(N3CC[C@@H]3C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
257,478,864 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Cc1cc(N)ccc1O | Cl.Cl.NCc1nc2c(s1)CCC2 | Cc1cc(Nc2nc(NCc3nc4c(s3)CCC4)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)ccc1O | BRD4 | 1 |
192,501,015 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | NCC1CC2(CC2)CO1 | Cl.NCc1cc(Br)no1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cc(Br)no3)nc(NCC3CC4(CC4)CO3)n2)c(O)c1 | BRD4 | 1 |
44,048,401 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCC=Cc1cccnc1 | Cc1ccc(N)nn1 | Cc1ccc(Nc2nc(NCC=Cc3cccnc3)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc3ccccc3)n2)nn1 | HSA | 1 |
81,826,406 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOCCCN | COc1cccc(F)c1CN | CCOCCCNc1nc(NCc2c(F)cccc2OC)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
81,726,665 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=CCSCCN | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | C=CCSCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2n[nH]c3c(Cl)cc([N+](=O)[O-])cc23)n1 | sEH | 1 |
52,082,610 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1cc(F)cc(F)c1[N+](=O)[O-] | Cc1cc(C)c(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(Nc3cc(F)cc(F)c3[N+](=O)[O-])n2)c(C(=O)N[Dy])c1 | BRD4 | 1 |
9,223,270 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | CCOC(=O)c1cc(N)[nH]n1 | C=CC[C@@H](Nc1nc(NCc2cncc(F)c2)nc(Nc2cc(C(=O)OCC)n[nH]2)n1)C(=O)N[Dy] | HSA | 1 |
37,239,315 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COC(=O)c1nc(Cl)c(Cl)nc1N | NCCc1ncc(Br)s1 | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(NCCc2ncc(Br)s2)nc(N[C@H](C(=O)N[Dy])c2ccc(OC)cc2)n1 | BRD4 | 1 |
69,561,190 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | Cl.NCc1nnc2ncccn12 | N#Cc1ccc([C@H](CC(=O)N[Dy])Nc2nc(NCc3nnc4ncccn34)nc(Nc3ccc(N4CCC=C(N5CCOCC5)C4=O)cc3)n2)cc1 | HSA | 1 |
292,194,202 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCC1 | Cc1cc(N)n[nH]1 | COC1(CNc2nc(Nc3cc(C)[nH]n3)nc(N3C[C@@H](O)C[C@@H]3C(=O)N[Dy])n2)CCC1 | HSA | 1 |
18,193,971 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1CCOC1 | CC(C)NC(=O)NCCN.Cl.Cl | CC(C)CC(Nc1nc(NCCNC(=O)NC(C)C)nc(NCCC2CCOC2)n1)C(=O)N[Dy] | BRD4 | 1 |
16,677,999 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1c(N)cccc1F | Nc1cc(Cl)c(O)c(Cl)c1 | Cc1c(F)cccc1Nc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(NC(COC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
188,349,661 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | CCOc1cc(N)ccn1 | CCOc1cc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3ccc4c(c3)CNCC4)n2)ccn1 | HSA | 1 |
103,363,950 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(Nc4ccc5c(c4)CCCC5=O)nc(N[C@@H](Cc4ccccc4F)C(=O)N[Dy])n3)sc2c1 | BRD4 | 1 |
158,086,015 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | CCOC(=O)c1ncccc1Nc1nc(Nc2cc(Br)c(F)cc2C(=O)N[Dy])nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)n1 | HSA | 1 |
166,913,779 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | COCc1ccc(N)cc1 | Cl.Cl.NCc1cncc(F)c1 | COCc1ccc(Nc2nc(NCc3cncc(F)c3)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)cc1 | HSA | 1 |
69,170,682 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cn1cc(N)ccc1=O | NCC1CCC2CC2C1 | Cn1cc(Nc2nc(NCC3CCC4CC4C3)nc(N[C@@H](CC(=O)N[Dy])c3ccc(C#N)cc3)n2)ccc1=O | BRD4 | 1 |
256,854,234 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | NCc1cccs1 | Cl.Cn1cc(CN)c(Br)n1 | Cn1cc(CNc2nc(NCc3cccs3)nc(N[C@H](CC(=O)N[Dy])c3ccc(C(F)(F)F)cc3)n2)c(Br)n1 | BRD4 | 1 |
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