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 |
|---|---|---|---|---|---|---|
31,260,322 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | NCC1CCN(c2ccncc2)CC1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(NCC2CCN(c3ccncc3)CC2)nc(Nc2cnc(OC)cc2C(=O)N[Dy])n1 | HSA | 1 |
83,217,383 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)cc1N | Cc1sc(N)c(C#N)c1C | Cc1cnc(Cl)cc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2sc(C)c(C)c2C#N)n1 | sEH | 1 |
83,305,331 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | COc1ccc([N+](=O)[O-])c(N)n1 | COc1ccc([N+](=O)[O-])c(Nc2nc(NCc3cnsc3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
274,901,004 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Cc1cc(F)ncc1CN | CN1CC(CCN)CC1=O | Cc1cc(F)ncc1CNc1nc(NCCC2CC(=O)N(C)C2)nc(N[C@@H](CC(=O)N[Dy])c2cccc(Cl)c2Cl)n1 | BRD4 | 1 |
97,454,911 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cl.Cl.NCC1(c2ccncc2)CC1 | O=C(N[Dy])[C@H](Cc1ccc(F)c(F)c1)Nc1nc(NCc2ccc(O)c3ncccc23)nc(NCC2(c3ccncc3)CC2)n1 | HSA | 1 |
164,980,891 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | O=C(N[Dy])c1ccc(C(=O)O)c(Nc2nc(NCC=Cc3cccnc3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)c1 | HSA | 1 |
67,469,446 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ccncc1Cl | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2ccncc2Cl)nc(N[C@@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1 | HSA | 1 |
50,642,795 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1c(CN)n[nH]c1=O | Cl.Cl.NCc1cncc(F)c1 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCc2cncc(F)c2)nc(NCc2n[nH]c(=O)n2C)n1 | sEH | 1 |
39,145,231 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(Nc3cn[nH]c3)nc(Nc3c(OC)cccc3C(=O)N[Dy])n2)o1 | HSA | 1 |
82,409,948 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(F)ccc1N | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | N#Cc1cc(F)ccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1 | sEH | 1 |
279,427,070 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4nnc(C5CCOC5)[nH]4)nc(N4CCCC[C@H]4C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
250,809,035 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | CC1CN(S(=O)(=O)CCN)CC(C)O1 | COc1c(F)ccc(F)c1CNc1nc(NCCS(=O)(=O)N2CC(C)OC(C)C2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1 | sEH | 1 |
82,001,243 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)nc1 | NCc1nc2c(s1)CCCCC2 | COc1cnc(Nc2nc(NCc3nc4c(s3)CCCCC4)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)nc1 | sEH | 1 |
235,621,012 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | Cl.Cl.Cn1cncc1CN | COc1cncc(Nc2nc(NCc3cncn3C)nc(N3Cc4ccccc4C3C(=O)N[Dy])n2)c1 | HSA | 1 |
193,715,838 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COC(=O)c1cc(Cl)ccc1N | COC(=O)c1cc(Cl)ccc1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2OC(F)(F)F)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
82,001,069 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)nc1 | NCC1CCC(C(F)F)CC1 | COc1cnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3CCC(C(F)F)CC3)n2)nc1 | sEH | 1 |
195,668,396 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3ccnc(C(N)=O)c3)nc(Nc3ccc(C(=O)N[Dy])nc3)n2)c1 | sEH | 1 |
11,366,527 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cl.NCC=Cc1cccnc1 | Nc1nnc(S)s1 | CC(=O)c1ccc(C[C@H](Nc2nc(NCC=Cc3cccnc3)nc(Nc3nnc(S)s3)n2)C(=O)N[Dy])cc1 | HSA | 1 |
284,620,080 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Nc1ccc2c(c1)CCCC2=O | COc1ccc(Nc2nc(Nc3ccc4c(c3)CCCC4=O)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
218,422,899 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc2n1CCOCC2 | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | O=C(N[Dy])c1cc(Nc2nc(NCc3nnc4n3CCOCC4)nc(NCC3(c4ccc(Cl)cc4Cl)CCCC3)n2)ccn1 | BRD4 | 1 |
28,167,715 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1ccc(O)cc1C(F)(F)F | Nc1nc2cc(Br)ccn2n1 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(Nc3nc4cc(Br)ccn4n3)nc(Nc3ccc(O)cc3C(F)(F)F)n2)c1 | HSA | 1 |
31,406,641 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Nc1ccc(Cn2ccnc2)cc1 | N#Cc1ccc2nc(N)sc2c1 | COc1cc(C(=O)N[Dy])c(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3nc4ccc(C#N)cc4s3)n2)cn1 | HSA | 1 |
74,937,321 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | NCc1ccc(F)nc1 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCc2ccc(F)nc2)nc(Nc2cc(Cl)c(F)c(Cl)c2)n1 | BRD4 | 1 |
128,477,821 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccsc1.O=C(O)C(=O)O | NCc1ccc(Oc2cccnc2)c(F)c1 | O=C(N[Dy])[C@@H](Cc1csc2ccccc12)Nc1nc(NCc2ccc(Oc3cccnc3)c(F)c2)nc(Nc2ccsc2)n1 | HSA | 1 |
18,402,567 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2nccnc2c1 | NCc1nc2ccccc2s1 | CC(C)CC(Nc1nc(NCc2nc3ccccc3s2)nc(Nc2ccc3nccnc3c2)n1)C(=O)N[Dy] | BRD4 | 1 |
153,547,808 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | Nc1nnn[nH]1 | O=C(O)c1c(I)c(Nc2nc(Nc3cncc(F)c3)nc(Nc3nnn[nH]3)n2)c(I)c(C(=O)N[Dy])c1I | sEH | 1 |
242,964,109 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | C=CCOCCN | Nc1n[nH]c2cc(Cl)ccc12 | C=CCOCCNc1nc(Nc2n[nH]c3cc(Cl)ccc23)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | HSA | 1 |
82,007,603 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | Nc1ccc(F)cc1F | COc1nc(Cl)ncc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(F)cc2F)n1 | sEH | 1 |
22,081,427 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | COc1cncc(N)c1 | COC(=O)c1c[nH]nc1N | CCOc1cc(Nc2nc(Nc3cncc(OC)c3)nc(Nc3n[nH]cc3C(=O)OC)n2)c(Cl)cc1C(=O)N[Dy] | sEH | 1 |
82,371,797 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc(-c2ccco2)n[nH]1 | Cn1ccc(S(=O)(=O)NCCN)c1 | Cn1ccc(S(=O)(=O)NCCNc2nc(NCc3nc(-c4ccco4)n[nH]3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
245,321,314 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | N#Cc1c[nH]nc1N | COC(=O)c1cncc(Nc2nc(Nc3n[nH]cc3C#N)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)c1 | HSA | 1 |
95,736,150 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | Nc1nc2ccc(Cl)cc2s1 | O=C1CCCc2cc(Nc3nc(Nc4nc5ccc(Cl)cc5s4)nc(N[C@@H](Cc4ccc(Cl)c(Cl)c4)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
29,274,739 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]ncc2c1 | Nc1ncnc2[nH]ncc12 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc3[nH]ncc3c2)nc(Nc2ncnc3[nH]ncc23)n1 | HSA | 1 |
83,142,584 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | CC1(C)CCOC1CCN | Cc1cc(C)nc(Nc2nc(NCCC3OCCC3(C)C)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
82,052,474 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | C=C(C)COCCN.Cl | C=C(C)COCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2c(C)cc(C)cc2[N+](=O)[O-])n1 | sEH | 1 |
82,515,821 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccc4[nH]ccc4c3)nc(Nc3ccc(N4CCC=C(N5CCOCC5)C4=O)cc3)n2)CC1 | sEH | 1 |
193,607,568 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | NCCC1OCCc2ccccc21 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCCC3OCCc4ccccc43)nc(Nc3ccc(C(=O)N[Dy])cc3OC(F)(F)F)n2)ccc1=O | BRD4 | 1 |
18,387,357 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)CCCC2=O | NCC1CC2(CC2)CO1 | CC(C)CC(Nc1nc(NCC2CC3(CC3)CO2)nc(Nc2ccc3c(c2)CCCC3=O)n1)C(=O)N[Dy] | BRD4 | 1 |
146,479,810 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | Cl.Cl.NCC(O)c1ccncc1 | O=C(N[Dy])c1cc(F)cc(Cl)c1Nc1nc(NCc2ccc(-n3cncn3)cc2)nc(NCC(O)c2ccncc2)n1 | HSA | 1 |
82,285,244 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CNC(=O)C1 | N#Cc1ccc(N)cc1C(F)(F)F | N#Cc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3CNC(=O)C3)n2)cc1C(F)(F)F | sEH | 1 |
67,223,825 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCCC1CSC1 | C=CCOCCCN | C=CCOCCCNc1nc(NCCC2CSC2)nc(N[C@@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1 | sEH | 1 |
20,003,224 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccc(N)cc1Br | Cc1cc2cc(CN)ccc2[nH]1 | CCC(C)C(Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(Nc2ccc(C)c(Br)c2)n1)C(=O)N[Dy] | HSA | 1 |
74,353,956 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1[N+](=O)[O-] | COCc1ccccc1CN | COCc1ccccc1CNc1nc(Nc2ccc(OC)c([N+](=O)[O-])c2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
57,667,699 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cn[nH]c1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(Nc3cn[nH]c3)nc(N[C@@H](Cc3ccc(C)cc3)C(=O)N[Dy])n2)c1 | HSA | 1 |
82,456,418 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC12CCCC(CO1)C2 | Cc1nc(N)ccc1Cl | Cc1nc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC34CCCC(CO3)C4)n2)ccc1Cl | sEH | 1 |
245,894,006 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1ncnc2[nH]ncc12 | O=C(C[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCCC2CSC2)nc(Nc2ncnc3[nH]ncc23)n1)N[Dy] | sEH | 1 |
83,461,547 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2ccccc2o1 | Cl.Cl.Cn1cncc1CN | Cn1cncc1CNc1nc(NCc2nc3ccccc3o2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
54,587,668 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2cc(C(=O)N[Dy])ccc2C)nc(Nc2cccnc2C(=O)OCC)n1 | HSA | 1 |
245,714,792 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC2(CCC2)CO1 | Nc1ccc(F)c(Cl)c1 | O=C(C[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCCC2CC3(CCC3)CO2)nc(Nc2ccc(F)c(Cl)c2)n1)N[Dy] | sEH | 1 |
75,046,881 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)COC2=O | Cl.Cl.NCc1ccc2scnc2c1 | O=C1OCc2cc(Nc3nc(NCc4ccc5scnc5c4)nc(NC(Cc4ccccc4)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
83,545,739 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1CC2(CC2)CO1 | NCCS(=O)Cc1ccccc1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCS(=O)Cc3ccccc3)nc(NCC3CC4(CC4)CO3)n2)CC1 | sEH | 1 |
260,169,917 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Nc1cc2cccnc2c2ncccc12 | NCCC(=O)NCc1ccncc1 | O=C(C[C@@H](Nc1nc(NCCC(=O)NCc2ccncc2)nc(Nc2cc3cccnc3c3ncccc23)n1)c1cccc([N+](=O)[O-])c1)N[Dy] | sEH | 1 |
17,794,194 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)ccc1F | Cc1cccc2oc(CCN)nc12.Cl.Cl | Cc1cc(Nc2nc(NCCc3nc4c(C)cccc4o3)nc(NC(CC(C)C)C(=O)N[Dy])n2)ccc1F | BRD4 | 1 |
214,254,469 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccccc1N | Nc1nc2ccccc2s1 | N#Cc1ccccc1Nc1nc(Nc2nc3ccccc3s2)nc(Nc2cccc(I)c2C(=O)N[Dy])n1 | HSA | 1 |
88,347,635 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(SC)nc1N | Cc1cc2cc(CN)ccc2[nH]1 | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(N[C@@H](CC2CC2)C(=O)N[Dy])n1 | sEH | 1 |
12,491,987 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | Cc1nn(CCN)c(C)c1Cl | Cc1nn(CCNc2nc(NCc3cncc(F)c3)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n2)c(C)c1Cl | sEH | 1 |
17,669,016 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cc(Br)ccc1N | Nc1ccc2c(c1)CCCC2=O | COc1cc(Br)ccc1Nc1nc(Nc2ccc3c(c2)CCCC3=O)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
80,876,817 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(NCc3ccc(OC)c(OC)c3C)nc(NC3(C(=O)N[Dy])CCc4ccccc43)n2)n[nH]1 | BRD4 | 1 |
82,483,814 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCN1CC2CCC1C2 | Nc1ncnc2[nH]cnc12 | O=C(N[Dy])C1CCC(CNc2nc(NCCN3CC4CCC3C4)nc(Nc3ncnc4[nH]cnc34)n2)CC1 | sEH | 1 |
27,743,368 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cl.NCc1cncc(F)c1 | Cc1ccc(S(C)(=O)=O)cc1N | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCc3cncc(F)c3)nc(Nc3cc(S(C)(=O)=O)ccc3C)n2)c1 | HSA | 1 |
64,935,655 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCc1cnc2n1CCOC2 | NCCC1CSC1 | N#Cc1ccc(C[C@@H](Nc2nc(NCCC3CSC3)nc(NCc3cnc4n3CCOC4)n2)C(=O)N[Dy])cc1 | HSA | 1 |
82,026,545 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSC1(CN)CCOCC1.Cl | CC(=O)SCCN.Cl | CSC1(CNc2nc(NCCSC(C)=O)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)CCOCC1 | sEH | 1 |
130,958,833 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | COCc1ccc(N)cc1 | Cl.Cl.NCc1cncc(F)c1 | COCc1ccc(Nc2nc(NCc3cncc(F)c3)nc(N[C@H]3CC[C@@H](C(=O)N[Dy])C3)n2)cc1 | HSA | 1 |
280,929,314 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(OC(F)(F)F)c(Cl)c4)nc(N4CCC[C@H]4C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
62,631,669 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Cc1nnsc1CN | Cc1nnsc1CNc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@H](Cc2cn(C)c3ccccc23)C(=O)N[Dy])n1 | BRD4 | 1 |
82,281,935 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOC2(CCOCC2)C1 | Cl.NCC(F)(F)C(F)(F)F | O=C(N[Dy])C1CCC(CNc2nc(NCC3CCOC4(CCOCC4)C3)nc(NCC(F)(F)C(F)(F)F)n2)CC1 | sEH | 1 |
188,045,693 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)n1 | sEH | 1 |
83,664,980 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1[N+](=O)[O-] | CC(CN)c1c(Cl)cccc1Cl | CC(CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cc(F)cc(F)c2[N+](=O)[O-])n1)c1c(Cl)cccc1Cl | sEH | 1 |
82,961,423 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)COCCN.Cl | NCc1c(Br)cncc1Br | CNC(=O)COCCNc1nc(NCc2c(Br)cncc2Br)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
74,902,084 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CN1CCCC1=O | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4ccccc4CN4CCCC4=O)nc(NC(Cc4ccccc4)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
113,807,351 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | O=C(N[Dy])[C@@H](Nc1nc(NCc2cncc(F)c2)nc(NCc2nc3c(F)c(F)ccc3[nH]2)n1)C1CCCCC1 | sEH | 1 |
53,880,950 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cc1cnc(F)c(CN)c1 | Cc1cnc(F)c(CNc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3c(C(=O)N[Dy])ccc(C)c3C)n2)c1 | sEH | 1 |
71,928,627 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | N#Cc1c(N)sc2c1CCCC2 | CC(=O)SCCNc1nc(Nc2sc3c(c2C#N)CCCC3)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 1 |
82,756,421 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(-c2ccccc2)s1 | CCC(C)(O)CCN | CCC(C)(O)CCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ncc(-c3ccccc3)s2)n1 | sEH | 1 |
187,899,337 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(NCc4cncc(F)c4)nc(Nc4ccc(C(=O)N[Dy])cc4)n3)n2n1 | HSA | 1 |
124,666,564 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1cc(-c2ccccc2)[nH]n1 | O=C(N[Dy])[C@@H](Cc1ccc(I)cc1)Nc1nc(NCC=Cc2cccnc2)nc(Nc2cc(-c3ccccc3)[nH]n2)n1 | HSA | 1 |
26,441,318 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cncc(N)n1 | NCc1ccc(Oc2cccnc2)c(F)c1 | COC(=O)CC(Nc1nc(NCc2ccc(Oc3cccnc3)c(F)c2)nc(Nc2cncc(OC)n2)n1)C(=O)N[Dy] | sEH | 1 |
151,751,058 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)CCCCN | NCc1ccc(CN2CCCC2=O)cc1 | CS(=O)CCCCNc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(Nc2c(F)cccc2C(=O)N[Dy])n1 | BRD4 | 1 |
139,383,878 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | Nc1cc[nH]n1 | O=C(N[Dy])c1ccc2ccccc2c1Nc1nc(Nc2cncc(F)c2)nc(Nc2cc[nH]n2)n1 | sEH | 1 |
289,858,669 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Nc1n[nH]c2cc(F)ccc12 | CC(CNc1nc(Nc2n[nH]c3cc(F)ccc23)nc(N2CC[C@@H]2C(=O)N[Dy])n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | HSA | 1 |
269,461,073 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1F | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(F)c(C)c4)nc(N[C@H](CC(=O)N[Dy])Cc4ccc(F)cc4)n3)ccc2[nH]1 | sEH | 1 |
285,171,708 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | Nc1ccc2cn[nH]c2c1 | O=C(N[Dy])[C@@H]1Cc2ccc(O)cc2CN1c1nc(NCc2ccccc2CS(=O)(=O)N2CCOCC2)nc(Nc2ccc3cn[nH]c3c2)n1 | BRD4 | 1 |
67,265,444 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCc1cc(F)cc(F)c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4cc(F)cc(F)c4)nc(N[C@@H](Cc4ccc(C#N)cc4)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
253,322,606 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2CC1C1CC21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | O=C(C[C@@H](Cc1ccccc1Cl)Nc1nc(NCC2CC3CC2C2CC32)nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)n1)N[Dy] | sEH | 1 |
17,555,868 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOc1cc(N)ccn1 | Cl.NCc1cccc2cc[nH]c12 | CCOc1cc(Nc2nc(NCc3cccc4cc[nH]c34)nc(NC(CC(C)C)C(=O)N[Dy])n2)ccn1 | BRD4 | 1 |
49,927,919 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3c(C)cc(Br)cc3C(=O)N[Dy])n2)c1 | sEH | 1 |
185,147,710 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cncnc1 | Br.Br.NCC1CCCN1c1cccnn1 | O=C(N[Dy])c1ccc(Nc2nc(NCC3CCCN3c3cccnn3)nc(Nc3cncnc3)n2)cc1Cl | HSA | 1 |
96,541,318 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3nnc4ncccn34)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n2)c1 | HSA | 1 |
81,905,744 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nc(Cl)c(Cl)nc1N | Cl.NCCC1CC1 | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(NCCC2CC2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
134,970,595 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(Nc2ccc3cnccc3c2)nc(Nc2c(Br)cc(F)cc2C(=O)N[Dy])n1 | HSA | 1 |
82,608,293 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)nc1Cl | NCc1cn2cc(Cl)ccc2n1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cn4cc(Cl)ccc4n3)nc(Nc3ccc(Cl)nc3Cl)n2)CC1 | sEH | 1 |
89,796,608 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(N[Dy])[C@H](CCC1CCCCC1)Nc1nc(NCC2CCN(CC(F)F)CC2)nc(NCC23CC4CC(CC(C4)C2)C3)n1 | sEH | 1 |
82,869,017 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | CC(CN)OC(C)(C)C.Cl | CC(CNc1nc(NCCCCC2(C)OCCO2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)OC(C)(C)C | sEH | 1 |
112,897,297 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | COc1cnc(N)cn1 | COc1cnc(Nc2nc(Nc3ccc4c(ccn4C)c3)nc(N[C@H](C(=O)N[Dy])C3CCCC3)n2)cn1 | HSA | 1 |
74,179,044 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | COc1cc(N)cc(OC)c1 | CCC(CNc1nc(Nc2cc(OC)cc(OC)c2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1)Oc1ccccc1C | BRD4 | 1 |
275,540,853 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Nc1cccc2ncccc12 | NCc1cn2cc(Cl)ccc2n1 | O=C(C[C@H](Nc1nc(NCc2cn3cc(Cl)ccc3n2)nc(Nc2cccc3ncccc23)n1)c1cccc(Cl)c1Cl)N[Dy] | BRD4 | 1 |
18,186,846 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1CCCCC(F)(F)C1 | Nc1ccc(F)c(C(F)(F)F)c1 | CC(C)CC(Nc1nc(NCC2CCCCC(F)(F)C2)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
82,279,460 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCOC1 | Nc1nccs1 | O=C(N[Dy])C1CCC(CNc2nc(NCC3CCCOC3)nc(Nc3nccs3)n2)CC1 | sEH | 1 |
82,753,466 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(F)cc(F)n1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(N[Dy])C1CCC(CNc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(Nc3nc(F)cc(F)n3)n2)CC1 | sEH | 1 |
61,812,655 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | Cl.Cl.NCc1cncc(F)c1 | Cc1ccccc1[C@@H](CC(=O)N[Dy])Nc1nc(NCc2cncc(F)c2)nc(NCc2cc(-c3ccccc3)[nH]n2)n1 | HSA | 1 |
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