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 |
|---|---|---|---|---|---|---|
81,927,803 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC1CCC(CCN)CC1 | NCc1nc2c(s1)CCCC2 | COC1CCC(CCNc2nc(NCc3nc4c(s3)CCCC4)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)CC1 | sEH | 1 |
61,306,612 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | N#Cc1nc[nH]c1N | COc1cncc(Nc2nc(Nc3[nH]cnc3C#N)nc(N[C@H](CC(=O)N[Dy])c3ccccc3C)n2)n1 | HSA | 1 |
22,332,661 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Cl.NCC(=O)NCc1ccncc1 | Nc1cncc(F)c1 | CCOc1cc(Nc2nc(NCC(=O)NCc3ccncc3)nc(Nc3cncc(F)c3)n2)c(Cl)cc1C(=O)N[Dy] | HSA | 1 |
260,911,083 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Cl.Cn1cc(N)ccc1=O | Cc1cccc(N)c1Cl | Cc1cccc(Nc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)c1Cl | BRD4 | 1 |
81,821,384 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1csc(N)n1 | Nc1cc(F)c(F)cc1Br | CCOC(=O)c1csc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(F)c(F)cc3Br)n2)n1 | sEH | 1 |
13,384,299 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CS(=O)(=O)c1ccc(N)cc1 | NCc1nc2c(s1)CCCC2 | CC(C)(C)OC(=O)CCC(Nc1nc(NCc2nc3c(s2)CCCC3)nc(Nc2ccc(S(C)(=O)=O)cc2)n1)C(=O)N[Dy] | BRD4 | 1 |
211,228,959 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | NCc1cc(C(F)F)on1 | O=C1NCc2cc(Nc3nc(NCc4cc(C(F)F)on4)nc(Nc4cccc(C(=O)N[Dy])c4C(=O)O)n3)ccc21 | BRD4 | 1 |
82,178,426 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | CCON(C)C(=O)CN.Cl | CCON(C)C(=O)CNc1nc(NCC=Cc2cccnc2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
81,967,013 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | Nc1cc(C(F)(F)F)cnc1Cl | COc1ccc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(C(F)(F)F)cnc3Cl)n2)c(C)c1OC | sEH | 1 |
83,526,026 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(NCC3(CO)CC4C=CC3C4)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)o1 | sEH | 1 |
82,493,921 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | Cc1c(Br)cncc1CN.Cl.Cl | Cc1c(Br)cncc1CNc1nc(NCCc2coc3ccccc23)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
274,065,321 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Cl.NCCN1CCCS1(=O)=O | Nc1ccc2c(c1)COC2=O | O=C(C[C@H](Nc1nc(NCCN2CCCS2(=O)=O)nc(Nc2ccc3c(c2)COC3=O)n1)c1ccc(F)cc1)N[Dy] | BRD4 | 1 |
37,696,837 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCc1cnc2n1CCOC2 | Cl.NCc1csc(=O)[nH]1 | COc1ccc([C@H](Nc2nc(NCc3csc(=O)[nH]3)nc(NCc3cnc4n3CCOC4)n2)C(=O)N[Dy])cc1 | HSA | 1 |
250,392,356 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(F)c(Cl)c4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(I)cc4)n3)ccc2[nH]1 | sEH | 1 |
64,823,693 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCC(=O)NCc1ccncc1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCC(=O)NCc3ccncc3)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)c1 | sEH | 1 |
229,665,165 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCC1CCC(F)(F)CC1 | O=C(N[Dy])c1cc(Br)cnc1Nc1nc(NCC2CCC(F)(F)CC2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
260,167,407 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CN(C)C(CN)c1ccco1 | CN(C)C(CNc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1)c1ccco1 | BRD4 | 1 |
188,210,805 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | CC1Cc2cc(CN)ccc2O1 | CC1Cc2cc(CNc3nc(NCc4ccccc4N4CCOCC4)nc(Nc4ccc(C(=O)N[Dy])cc4)n3)ccc2O1 | BRD4 | 1 |
60,979,258 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1ncc(F)cc1[N+](=O)[O-] | N#Cc1ccsc1N | Cc1cccc(Nc2nc(Nc3ncc(F)cc3[N+](=O)[O-])nc(Nc3sccc3C#N)n2)c1C(=O)N[Dy] | HSA | 1 |
248,071,349 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | CC(C)(C)OC(=O)N1CCN(c2ccccc2Nc2nc(NCCC3CSC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)CC1 | sEH | 1 |
18,816,495 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1nc(Br)ccc1N | Cc1sc(CN)nc1C(C)C | COc1nc(Br)ccc1Nc1nc(NCc2nc(C(C)C)c(C)s2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | BRD4 | 1 |
82,733,318 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc(-c4ccc(Cl)c(Cl)c4)cs3)n2)n1 | sEH | 1 |
213,940,107 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(S(C)(=O)=O)cc1N | NCc1ccc(CN2CCCC2=O)cc1 | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(Nc2cccc(I)c2C(=O)N[Dy])n1 | BRD4 | 1 |
82,417,013 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | Nc1nccnc1Br | N#Cc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nccnc3Br)n2)c([N+](=O)[O-])c1 | sEH | 1 |
271,724,967 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(N)s1 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | Cc1nnc(Nc2nc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)s1 | BRD4 | 1 |
104,489,104 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cn1nnc(N)n1 | Cn1nnc(Nc2nc(Nc3cccc4cnccc34)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)n1 | HSA | 1 |
82,361,408 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc(Cl)s1 | Nc1ncnc2[nH]ncc12 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cnc(Cl)s3)nc(Nc3ncnc4[nH]ncc34)n2)CC1 | sEH | 1 |
80,886,921 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | NCC1CSCCN1Cc1ccccc1 | COc1ccc(Nc2nc(NCC3CSCCN3Cc3ccccc3)nc(NC3(C(=O)N[Dy])CCc4ccccc43)n2)cc1OC | BRD4 | 1 |
201,828,973 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | Nc1cn[nH]c1 | COc1ccc(O)c(Nc2nc(Nc3cn[nH]c3)nc(Nc3ccc(F)cc3C(=O)N[Dy])n2)c1 | HSA | 1 |
20,142,918 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1nnc(CN)c1C(F)F | Nc1ccc(F)c(C(F)(F)F)c1 | CCC(C)C(Nc1nc(NCc2nnn(C)c2C(F)F)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
17,730,861 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ncc(N)cc1C(F)(F)F | Cc1n[nH]c(N)c1C | COc1ncc(Nc2nc(Nc3[nH]nc(C)c3C)nc(NC(CC(C)C)C(=O)N[Dy])n2)cc1C(F)(F)F | BRD4 | 1 |
82,516,619 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(=O)N2CCCC2)c1 | Nc1n[nH]c2cc(F)ccc12 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cccc(C(=O)N4CCCC4)c3)nc(Nc3n[nH]c4cc(F)ccc34)n2)CC1 | sEH | 1 |
7,068,408 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1cc(N)ccc1=O | COC(=O)c1ccc2nc(N)sc2c1 | C=CCC(Nc1nc(Nc2ccc(=O)n(C)c2)nc(Nc2nc3ccc(C(=O)OC)cc3s2)n1)C(=O)N[Dy] | BRD4 | 1 |
99,656,425 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | Nc1cncc(F)c1 | O=C(N[Dy])[C@H](Cc1ccc(F)cc1F)Nc1nc(NCc2ncc[nH]2)nc(Nc2cncc(F)c2)n1 | HSA | 1 |
9,234,164 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1nccc2[nH]ccc12 | COC(=O)c1cncc(N)c1 | C=CC[C@@H](Nc1nc(NCc2nccc3[nH]ccc23)nc(Nc2cncc(C(=O)OC)c2)n1)C(=O)N[Dy] | sEH | 1 |
82,359,683 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | NCc1cccc2c1OCO2 | NC(=O)c1cc(CNc2nc(NCc3cccc4c3OCO4)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)ccn1 | sEH | 1 |
215,721,655 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | Cc1cc2cc(CN)ccc2[nH]1 | C#Cc1ccc(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])n2)cc1 | HSA | 1 |
58,827,859 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1nncs1 | NCc1nc2ccccc2s1 | Cc1ccc(Nc2nc(NCc3nc4ccccc4s3)nc(Nc3nncs3)n2)c(C(=O)N[Dy])c1 | HSA | 1 |
66,025,375 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCc1cnc2n1CCOC2 | N#Cc1c[nH]nc1N | N#Cc1ccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3n[nH]cc3C#N)n2)cc1 | HSA | 1 |
82,368,272 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1csc(=O)[nH]1 | C#CCOc1cccc(CN)c1.Cl | C#CCOc1cccc(CNc2nc(NCc3csc(=O)[nH]3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
74,266,476 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Nc1ccc(F)c(Cl)c1F | COC(=O)c1cc(Nc2nc(Nc3ccc(F)c(Cl)c3F)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)ccc1F | BRD4 | 1 |
82,371,227 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cscc1C(F)(F)F | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cscc3C(F)(F)F)nc(NCc3cn(-c4ccccc4)nc3-c3ccncc3)n2)CC1 | sEH | 1 |
163,532,503 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cc1cc2cc(CN)ccc2[nH]1 | CCOC(=O)c1ncccc1Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(Nc2cc(C(=O)N[Dy])ccc2Br)n1 | HSA | 1 |
183,686,521 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | CN1C(=O)Cc2cc(CN)ccc21.Cl | CN1C(=O)Cc2cc(CNc3nc(NCc4cnc5n4CCOC5)nc(Nc4ccc(C(=O)N[Dy])c(C(F)(F)F)c4)n3)ccc21 | HSA | 1 |
162,497,472 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | Cl.Cn1cc(N)ccc1=O | CNC(=O)c1ccc(Nc2nc(Nc3cc(C(=O)O)cc(C(=O)N[Dy])c3)nc(Nc3ccc(=O)n(C)c3)n2)cc1F | BRD4 | 1 |
72,869,307 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(Nc3ccc4c(c3)OCCCO4)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)c1C | BRD4 | 1 |
191,169,610 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1ccc2c(c1)OCO2 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cncc(F)c3)nc(Nc3ccc4c(c3)OCO4)n2)c(F)c1 | HSA | 1 |
83,825,780 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | CC(CN)c1nccs1 | CC(CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)n1)c1nccs1 | sEH | 1 |
236,458,010 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CC(C)(CN)CCC#N | NCC1(C2CC2)CCCO1 | CC(C)(CCC#N)CNc1nc(NCC2(C3CC3)CCCO2)nc(NC(CC(=O)N[Dy])c2ccc(Br)cc2)n1 | sEH | 1 |
106,729,227 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)nc1Cl | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3ncc(Cl)nc3Cl)nc(N[C@@H](Cc3cccs3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
71,947,502 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | CN(C)c1cccnc1CN | CN(C)c1cccnc1CNc1nc(NCC(C)(C)CCC#N)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | sEH | 1 |
124,702,133 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CC(C)c1nc(N)sc1Br | CC(C)c1nc(Nc2nc(NCc3cncc(F)c3)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)sc1Br | sEH | 1 |
83,378,909 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | N#Cc1ccccc1N | N#Cc1ccccc1Nc1nc(NCC=C(Cl)Cl)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
18,115,128 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cn1cc(-c2ccccc2CN)cn1 | Nc1ccc(F)c(C(F)(F)F)c1 | CC(C)CC(Nc1nc(NCc2ccccc2-c2cnn(C)c2)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
211,474,381 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | COc1nc(C)nc(N)n1 | CCOC(=O)c1ncccc1Nc1nc(Nc2nc(C)nc(OC)n2)nc(Nc2cccc(Cl)c2C(=O)N[Dy])n1 | HSA | 1 |
238,540,465 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Nc1nc(-c2cccnc2)cs1 | N#Cc1c[nH]nc1N | N#Cc1c[nH]nc1Nc1nc(NCC2(CC(=O)N[Dy])CCCCC2)nc(Nc2nc(-c3cccnc3)cs2)n1 | HSA | 1 |
81,758,195 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | Nc1nc(Cl)c2[nH]cnc2n1 | CC(C)c1nnc([C@H]2C[C@H](CNc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4nc(Cl)c5[nH]cnc5n4)n3)[C@H](O)C2)[nH]1 | sEH | 1 |
250,364,667 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1ncc(F)cn1 | O=C(C[C@@H](Cc1ccc(I)cc1)Nc1nc(Nc2ncc(F)cn2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
86,330,234 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1[N+](=O)[O-] | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3ccc(OC)c([N+](=O)[O-])c3)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)cc1 | sEH | 1 |
216,992,070 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1C | NCCc1ncc(Br)s1 | COC(=O)c1ccc(Nc2nc(NCCc3ncc(Br)s3)nc(Nc3cccnc3C(=O)N[Dy])n2)cc1C | BRD4 | 1 |
203,607,044 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])c1cc(I)ccc1Nc1nc(NCc2cncc(F)c2)nc(Nc2ccc3c(c2)OCCCO3)n1 | sEH | 1 |
102,817,694 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | NCCC1CSC1 | Cc1ccccc1-n1nc(C)c(CNc2nc(NCCC3CSC3)nc(N[C@@H](Cc3ccccc3F)C(=O)N[Dy])n2)c1C | sEH | 1 |
20,139,981 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1cc(CN)c(Br)n1 | NCc1ccccc1CN1CCCC1=O | CCC(C)C(Nc1nc(NCc2ccccc2CN2CCCC2=O)nc(NCc2cn(C)nc2Br)n1)C(=O)N[Dy] | BRD4 | 1 |
15,448,888 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | COC(=O)c1nc(Cl)c(Cl)nc1N | Cc1cc2cc(CN)ccc2[nH]1 | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C(=O)N[Dy])n1 | HSA | 1 |
147,784,885 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1C(F)(F)F | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(Nc2ccc(C#N)c(C(F)(F)F)c2)nc(Nc2c(Cl)cccc2C(=O)N[Dy])n1 | HSA | 1 |
238,013,917 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cl.Cl.NCc1cncc(F)c1 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | O=C(CC1(CNc2nc(NCc3cncc(F)c3)nc(Nc3n[nH]c4ccc([N+](=O)[O-])cc34)n2)CCCCC1)N[Dy] | HSA | 1 |
74,608,310 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(NCc3nnc(C4CCOC4)[nH]3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)o1 | sEH | 1 |
82,893,935 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCN1C(=O)C[C@H](CN)[C@H]1c1ccncc1 | CC1Cc2cc(CN)ccc2O1 | CCN1C(=O)C[C@H](CNc2nc(NCc3ccc4c(c3)CC(C)O4)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)[C@H]1c1ccncc1 | sEH | 1 |
167,563,785 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3cc(C(=O)N[Dy])ccc3Cl)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)sc1Br | BRD4 | 1 |
83,306,747 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3cnsc3)nc(Nc3cc(F)c(F)cc3[N+](=O)[O-])n2)CC1 | sEH | 1 |
285,051,382 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)cccc1F | COc1cc(Br)ccc1N | COc1cc(Br)ccc1Nc1nc(Nc2cccc(F)c2C#N)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | HSA | 1 |
187,619,310 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | COCc1ccccc1CN | Cl.NCCS(=O)(=O)C1CCOCC1 | COCc1ccccc1CNc1nc(NCCS(=O)(=O)C2CCOCC2)nc(Nc2ccc(C(=O)N[Dy])cc2)n1 | BRD4 | 1 |
255,589,915 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.NCc1cnc2n1CCOC2 | COc1ccc(OC)c(N)c1 | COc1ccc(OC)c(Nc2nc(NCc3cnc4n3CCOC4)nc(N[C@H](CC(=O)N[Dy])c3ccc(Br)cc3)n2)c1 | HSA | 1 |
82,420,940 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccccc1N | Cl.NCc1cnc(Cl)s1 | N#Cc1ccccc1Nc1nc(NCc2cnc(Cl)s2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
19,409,070 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(Br)c(F)n1 | Nc1ccc2c(c1)CNC2=O | CC(OC(C)(C)C)C(Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2ccc(Br)c(F)n2)n1)C(=O)N[Dy] | BRD4 | 1 |
19,774,980 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CNC(=O)COCCN.Cl | Nc1cc(Cl)c(O)c(Cl)c1 | CCC(C)C(Nc1nc(NCCOCC(=O)NC)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
122,100,383 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | NCCCc1cc(=O)[nH][nH]1 | CC1CN(S(=O)(=O)CCNc2nc(NCCCc3cc(=O)[nH][nH]3)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)CC(C)O1 | sEH | 1 |
209,164,136 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1F | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2cccc(Br)c2C(=O)N[Dy])nc(Nc2ncccc2F)n1 | sEH | 1 |
203,151,971 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CN(C)C(CN)c1ccco1 | CN(C)C(CNc1nc(NCc2cncc(F)c2)nc(Nc2ccc(I)cc2C(=O)N[Dy])n1)c1ccco1 | sEH | 1 |
89,693,754 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | Br.NCc1cccc(Br)n1 | Cc1cc(Nc2nc(NCc3cccc(Br)n3)nc(N[C@@H](CCC3CCCCC3)C(=O)N[Dy])n2)ccc1O | BRD4 | 1 |
82,611,989 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(C(F)(F)F)c1 | Nc1ncc(Cl)nc1Cl | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc(F)c(C(F)(F)F)c3)nc(Nc3ncc(Cl)nc3Cl)n2)CC1 | sEH | 1 |
81,930,281 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COCCNC(=O)CN.Cl | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(NCC(=O)NCCOC)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
258,502,575 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | COc1ncc(N)cc1C(F)(F)F | Br.NCc1cccc(Br)n1 | COc1ncc(Nc2nc(NCc3cccc(Br)n3)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)cc1C(F)(F)F | BRD4 | 1 |
191,274,853 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccn[nH]1 | Nc1nncs1 | O=C(N[Dy])c1ccc(Nc2nc(NCCNC(=O)c3ccn[nH]3)nc(Nc3nncs3)n2)c(F)c1 | HSA | 1 |
83,873,033 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncco1 | Nc1nc2ccccc2[nH]1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3nc4ccccc4[nH]3)nc(Nc3ncco3)n2)CC1 | sEH | 1 |
82,032,713 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | CSc1ccc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NC[C@@H]3C[C@@H]4C=C[C@H]3C4)n2)cc1C#N | sEH | 1 |
82,525,037 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | Cc1cc(N)ccc1F | Cc1cc(Nc2nc(NCc3ccccc3CS(=O)(=O)N3CCOCC3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)ccc1F | sEH | 1 |
191,094,676 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1Cl | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(Nc4ccc(Cl)c(C)n4)nc(Nc4ccc(C(=O)N[Dy])cc4F)n3)sc2c1 | HSA | 1 |
82,102,118 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | Cc1sc(N)c(C#N)c1C | Cc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3sc(C)c(C)c3C#N)n2)cc1Br | sEH | 1 |
81,818,030 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cncnc1N | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | CCOC(=O)c1cncnc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)n1 | sEH | 1 |
81,892,724 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1O | CC(CN)OC(C)(C)C.Cl | COC(=O)c1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC(C)OC(C)(C)C)n2)cc1O | sEH | 1 |
82,355,048 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | Cn1nccc1[C@@H]1OCC[C@H]1CN | Cn1nccc1[C@@H]1OCC[C@H]1CNc1nc(NCc2ccc(CN3C(=O)CNC3=O)cc2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
81,876,458 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | COC(CN)C1CCOC1 | CNC(=O)c1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC(OC)C3CCOC3)n2)cc1F | sEH | 1 |
114,883,942 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCCS(=O)Cc1ccccc1 | O=C(N[Dy])[C@@H](Nc1nc(NCCS(=O)Cc2ccccc2)nc(NCc2ccc(O)c3ncccc23)n1)c1ccsc1 | HSA | 1 |
60,429,607 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.Cl.NCc1cncc(F)c1 | CN(C)C(CN)c1ccco1 | Cc1cccc(Nc2nc(NCc3cncc(F)c3)nc(NCC(c3ccco3)N(C)C)n2)c1C(=O)N[Dy] | HSA | 1 |
4,909,818 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1(F)CCCCC1 | Cl.Cn1cc(N)ccc1=O | C#CC[C@H](Nc1nc(NCC2(F)CCCCC2)nc(Nc2ccc(=O)n(C)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
16,873,059 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1cc(N)ccc1=O | Cn1cc(CN)cn1 | Cn1cc(CNc2nc(Nc3ccc(=O)n(C)c3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)cn1 | BRD4 | 1 |
73,650,979 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cl.Cl.NCc1nc2cnccc2s1 | O=C(N[Dy])C(CCc1ccccc1)Nc1nc(NCc2nc3cnccc3s2)nc(NCc2cnc3n2CCOC3)n1 | HSA | 1 |
104,293,765 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | Nc1nncs1 | O=C(N[Dy])[C@H](Cc1cccnc1)Nc1nc(NCc2c(F)cccc2N2CCCC2)nc(Nc2nncs2)n1 | HSA | 1 |
219,256,083 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1[N+](=O)[O-] | NCc1nc2ccccc2s1 | COc1ccc(Nc2nc(NCc3nc4ccccc4s3)nc(Nc3cnc(Cl)cc3C(=O)N[Dy])n2)cc1[N+](=O)[O-] | BRD4 | 1 |
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