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 |
|---|---|---|---|---|---|---|
82,782,548 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | NCc1cn2cccc(F)c2n1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cn4cccc(F)c4n3)nc(Nc3nccnc3Br)n2)CC1 | sEH | 1 |
87,823,567 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | Nc1ccc2c(c1)COC2=O | O=C1OCc2cc(Nc3nc(NCc4nnc5ncccn45)nc(N[C@@H](C/C=C/c4ccccc4)C(=O)N[Dy])n3)ccc21 | HSA | 1 |
53,531,727 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | CN1CC(CCN)CC1=O | NCc1ccon1 | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCCC3CC(=O)N(C)C3)nc(NCc3ccon3)n2)c1C | BRD4 | 1 |
81,925,496 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC1(OC)CC(CN)C1 | CCn1nccc1CN | CCn1nccc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2CC(OC)(OC)C2)n1 | sEH | 1 |
82,283,429 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOCC12CCCC2 | Cl.NCCCNC(=O)C1CCC1 | O=C(N[Dy])C1CCC(CNc2nc(NCCCNC(=O)C3CCC3)nc(NCC3CCOCC34CCCC4)n2)CC1 | sEH | 1 |
168,801,923 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | Cc1cc(N)n[nH]1 | Cc1cc(Nc2nc(Nc3cncc(F)c3)nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)n2)n[nH]1 | sEH | 1 |
47,355,821 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1cn[nH]c1 | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCc2cncc(F)c2)nc(Nc2cn[nH]c2)n1 | sEH | 1 |
66,967,579 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cl.NCc1cncc(F)c1 | CC12CCC(CN)(C1)OC2.Cl | CC12CCC(CNc3nc(NCc4cncc(F)c4)nc(N[C@@H](Cc4ccc(C#N)cc4)C(=O)N[Dy])n3)(C1)OC2 | HSA | 1 |
246,272,588 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | CC(C)(C)c1ocnc1CN.Cl | CC(CNc1nc(NCc2ncoc2C(C)(C)C)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
61,179,171 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(Nc3ccc(C(=O)NC)c(F)c3)nc(N[C@H](CC(=O)N[Dy])c3ccccc3C)n2)nc1C | BRD4 | 1 |
246,259,574 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Nc1nccc(Cl)n1 | CC(C)(CCC#N)CNc1nc(Nc2nccc(Cl)n2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1 | sEH | 1 |
82,307,105 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCNC(=O)c1ccc(F)cc1 | NCc1ccsc1 | O=C(NCCCNc1nc(NCc2ccsc2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)c1ccc(F)cc1 | sEH | 1 |
82,385,147 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cc(O)ccn1 | NC/C=C/Br | O=C(N[Dy])C1CCC(CNc2nc(NC/C=C/Br)nc(Nc3cc(O)ccn3)n2)CC1 | sEH | 1 |
241,459,231 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cn1ccnc1N | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(Nc3nccn3C)nc(N3CCC[C@@H]3COCC(=O)N[Dy])n2)n1 | HSA | 1 |
18,011,343 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1Cc2ccccc2C1 | Nc1cnc(Cl)c(Cl)c1 | CC(C)CC(Nc1nc(NCC2Cc3ccccc3C2)nc(Nc2cnc(Cl)c(Cl)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
53,252,433 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | CC1(C)CC(CN)C(C)(C)O1 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCC2CC(C)(C)OC2(C)C)nc(Nc2ccc3c(c2)CNC3=O)n1 | BRD4 | 1 |
57,719,630 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1nccc(Cl)n1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Cc1ccc(C[C@H](Nc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(Nc3nccc(Cl)n3)n2)C(=O)N[Dy])cc1 | sEH | 1 |
182,543,302 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCOc1cccc(F)c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCCOc4cccc(F)c4)nc(Nc4ccc(C(=O)N[Dy])c(C(=O)O)c4)n3)ccc2[nH]1 | HSA | 1 |
267,073,216 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(CCN)CC1 | Nc1cn[nH]c1 | CN1CCN(CCNc2nc(Nc3cn[nH]c3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)CC1 | HSA | 1 |
259,475,652 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | COC(=O)c1ccc(N)cc1C | NCc1cn2cccc(F)c2n1 | COC(=O)c1ccc(Nc2nc(NCc3cn4cccc(F)c4n3)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)cc1C | BRD4 | 1 |
285,007,303 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cc1c(Br)cncc1CN.Cl.Cl | Cc1c(Br)cncc1CNc1nc(NCc2cnc3n2CCOC3)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | HSA | 1 |
63,687,072 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCc1ccc(CN2CCCC2=O)cc1 | N#Cc1ccc(C[C@@H](CC(=O)N[Dy])Nc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(NCc3ccc(O)c4ncccc34)n2)cc1 | BRD4 | 1 |
113,063,079 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | NCc1cn2cccc(F)c2n1 | O=C(N[Dy])[C@@H](Nc1nc(NCc2cn3cccc(F)c3n2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1)C1CCCC1 | BRD4 | 1 |
82,907,750 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1csc(N)n1 | COc1cc2nc(Cl)nc(N)c2cc1OC | CCOC(=O)c1csc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3nc(Cl)nc4cc(OC)c(OC)cc34)n2)n1 | sEH | 1 |
130,826,161 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | Cc1cc2cc(CN)ccc2[nH]1 | CCC(CNc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(N[C@H]2CC[C@@H](C(=O)N[Dy])C2)n1)Oc1ccccc1C | HSA | 1 |
40,964,395 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cl.NCC1CNC(=O)C1 | COc1nccc(C(=O)N[Dy])c1Nc1nc(NCc2cnc3n2CCOC3)nc(NCC2CNC(=O)C2)n1 | HSA | 1 |
132,854,009 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(N[Dy])[C@H]1CC[C@H](Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)n2)CC1 | sEH | 1 |
83,420,594 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | O=c1cc(-c2nn[nH]n2)oc2c(Nc3nc(NCCc4c[nH]c5cc(Cl)ccc45)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)cccc12 | sEH | 1 |
83,813,141 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cc1Cl | CC(CN)Sc1ccccc1 | CC(CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cnc(Cl)cc2Cl)n1)Sc1ccccc1 | sEH | 1 |
15,633,587 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Cc1cc(O)cc(C)c1N | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4c(C)cc(O)cc4C)nc(N[C@@H]4CN(C(=O)OC(C)(C)C)C[C@H]4C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
275,485,242 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Nc1ccc([N+](=O)[O-])c(Br)c1 | NCc1ccc(CN2CCCC2=O)cc1 | O=C(C[C@H](Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(Nc2ccc([N+](=O)[O-])c(Br)c2)n1)c1cccc(Cl)c1Cl)N[Dy] | BRD4 | 1 |
66,327,741 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ccc2c(c1)CNC2=O | Cn1ccc(N)n1 | Cn1ccc(Nc2nc(Nc3ccc4c(c3)CNC4=O)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)n1 | BRD4 | 1 |
120,306,388 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | O=C(N[Dy])[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCC=Cc2cccnc2)nc(NCc2ccc(O)c3ncccc23)n1 | HSA | 1 |
82,386,119 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | Cc1ccc(CN)c(Cl)n1 | Cc1ccc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(O)cc3Cl)n2)c(Cl)n1 | sEH | 1 |
268,982,920 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | Nc1ccc2nccn2c1 | O=C(C[C@H](Cc1ccc(Cl)cc1)Nc1nc(Nc2ccc3ncoc3c2)nc(Nc2ccc3nccn3c2)n1)N[Dy] | HSA | 1 |
113,485,168 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1O | Nc1nc2cc(Br)ccn2n1 | COC(=O)c1ccc(Nc2nc(Nc3nc4cc(Br)ccn4n3)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)cc1O | HSA | 1 |
130,983,922 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | Cn1nccc1N | COc1cc(Nc2nc(Nc3ccnn3C)nc(N[C@H]3CC[C@@H](C(=O)N[Dy])C3)n2)ccn1 | HSA | 1 |
44,332,574 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1CCCCC(F)(F)C1 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCC2CCCCC(F)(F)C2)nc(Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)n1)C(=O)N[Dy] | sEH | 1 |
82,110,713 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(N)c1Cl | COc1ccnc(N)c1 | COc1ccnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccc(C)c3Cl)n2)c1 | sEH | 1 |
200,859,098 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | Cl.Cl.NCc1cncc(F)c1 | Cc1ccc(Nc2nc(NCc3cncc(F)c3)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)cc1Br | sEH | 1 |
126,769,739 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)nn1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | Cc1ccc(Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)nn1 | sEH | 1 |
56,746,212 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CCC(CN)Oc1ccccc1C.Cl | COc1ccc(N)cc1Cl.Cl | CCC(CNc1nc(Nc2ccc(OC)c(Cl)c2)nc(N[C@@H](Cc2ccc(C)cc2)C(=O)N[Dy])n1)Oc1ccccc1C | BRD4 | 1 |
190,859,290 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nccnc1N | N#Cc1ccsc1N | COC(=O)c1nccnc1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2F)nc(Nc2sccc2C#N)n1 | HSA | 1 |
166,802,027 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cn1nnc(N)n1 | CCOC(=O)c1ncccc1Nc1nc(Nc2nnn(C)n2)nc(Nc2cc(C(=O)N[Dy])ccc2Cl)n1 | sEH | 1 |
82,056,605 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | NCc1ccsc1Br | Cc1cc(C)nc(Nc2nc(NCc3ccsc3Br)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
181,400,863 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C1CC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC(F)(F)C4CC4)nc(Nc4ccc(Br)cc4C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
83,401,625 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | Cc1nnsc1CN | Cc1nnsc1CNc1nc(NCCN2C(=O)c3ccccc3S2(=O)=O)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
81,821,168 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1csc(N)n1 | NCCC(=O)N1CCN(c2ccccn2)CC1 | CCOC(=O)c1csc(Nc2nc(NCCC(=O)N3CCN(c4ccccn4)CC3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
81,815,540 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | Nc1ccc(OC(F)F)cc1 | CCOC(=O)c1cnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(OC(F)F)cc3)n2)cn1 | sEH | 1 |
184,886,744 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | COCC1(CN)CCCCC1 | COCC1(CNc2nc(NCCC3CSC3)nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)n2)CCCCC1 | sEH | 1 |
5,015,128 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cnc2n1CCOC2 | Nc1nc2cccc(Br)n2n1 | C#CC[C@H](Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2nc3cccc(Br)n3n2)n1)C(=O)N[Dy] | HSA | 1 |
82,360,022 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | NC(=O)c1cc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)n2)ccn1 | sEH | 1 |
222,775,825 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | CC(CN)Cn1cccn1 | CC(CNc1nc(NCc2nnc(C3CCOC3)[nH]2)nc(Nc2nc(-c3ccc(C(=O)N[Dy])cc3)cs2)n1)Cn1cccn1 | HSA | 1 |
83,548,769 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(F)(F)CC1 | NCc1cnc(N2CCOCC2)c(F)c1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3cnc(N4CCOCC4)c(F)c3)nc(NCC3CCC(F)(F)CC3)n2)CC1 | sEH | 1 |
195,455,955 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cc1ncc(N)cc1Br | NCc1cc2c(s1)CCSC2 | Cc1ncc(Nc2nc(NCc3cc4c(s3)CCSC4)nc(Nc3ccc(C(=O)N[Dy])nc3)n2)cc1Br | BRD4 | 1 |
82,278,266 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCOC1 | CCn1cc2cc(N)ccc2n1 | CCn1cc2cc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(NCC4CCCOC4)n3)ccc2n1 | sEH | 1 |
82,458,083 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1CC2(CC2)CO1 | Cc1cnc(CN)o1.Cl | Cc1cnc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3CC4(CC4)CO3)n2)o1 | sEH | 1 |
221,921,974 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCN(c2ccncc2)CC1 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(NCC2CCN(c3ccncc3)CC2)nc(Nc2cnccc2C(=O)N[Dy])n1 | HSA | 1 |
83,846,669 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1Cl | Br.NCc1cccc(Br)n1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3cccc(Br)n3)nc(Nc3ncc(Cl)cc3Cl)n2)CC1 | sEH | 1 |
81,944,903 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(Br)ccc1N | C=CCOCCCN | C=CCOCCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(Br)cc2OC)n1 | sEH | 1 |
260,057,834 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | NCCC1CSC1 | Nc1ccnc(Cl)c1 | O=C(C[C@@H](Nc1nc(NCCC2CSC2)nc(Nc2ccnc(Cl)c2)n1)c1cccc([N+](=O)[O-])c1)N[Dy] | sEH | 1 |
81,734,021 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1cccc(N)c1 | Nc1cnc(Cl)c(Cl)c1 | CC(=O)c1cccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cnc(Cl)c(Cl)c3)n2)c1 | sEH | 1 |
17,930,031 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1ccc[n+]([O-])c1 | COc1ncccc1N | COc1ncccc1Nc1nc(NCc2ccc[n+]([O-])c2)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
44,064,362 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc3ccccc3)n2)c1 | sEH | 1 |
265,538,010 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | NCC1CS(=O)(=O)c2ccccc21 | O=C(C[C@H](Cc1ccc(Br)cc1)Nc1nc(NCc2c[nH]c3ccccc23)nc(NCC2CS(=O)(=O)c3ccccc32)n1)N[Dy] | BRD4 | 1 |
83,074,874 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(F)c1CN | Cl.Cl.NCCc1nccn1C(F)F | COc1cccc(F)c1CNc1nc(NCCc2nccn2C(F)F)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,658,591 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(O)CCC2 | Cc1nn(CCN)c(C)c1Cl | Cc1nn(CCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc4c(c3)C(O)CCC4)n2)c(C)c1Cl | sEH | 1 |
195,131,647 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | COc1ncc(N)cc1C(F)(F)F | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(C(=O)N[Dy])nc2)nc(Nc2cnc(OC)c(C(F)(F)F)c2)n1 | HSA | 1 |
20,934,516 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1c(N)cccc1F | NCC1CSCCN1Cc1ccccc1 | CCCCC(Nc1nc(NCC2CSCCN2Cc2ccccc2)nc(Nc2cccc(F)c2OC)n1)C(=O)N[Dy] | BRD4 | 1 |
169,742,811 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CC(=O)SCCN.Cl | CC(=O)SCCNc1nc(Nc2cc(Cl)ccc2C(=O)N[Dy])nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
19,278,187 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC(=O)N1CCN(c2ccccn2)CC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCC(=O)N4CCN(c5ccccn5)CC4)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n3)ccc2[nH]1 | HSA | 1 |
81,926,042 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC1(OC)CC(CN)C1 | Cl.Cl.NCCn1cccnc1=O | COC1(OC)CC(CNc2nc(NCCn3cccnc3=O)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)C1 | sEH | 1 |
105,958,236 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | N#Cc1cc(N)ccc1F | COc1ccccc1OCCCCNc1nc(Nc2ccc(F)c(C#N)c2)nc(N[C@@H](Cc2cccs2)C(=O)N[Dy])n1 | BRD4 | 1 |
183,521,578 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Nc1nc2ccc(Cl)cc2s1 | O=C(N[Dy])c1ccc(Nc2nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)nc(Nc3nc4ccc(Cl)cc4s3)n2)cc1C(F)(F)F | HSA | 1 |
52,111,630 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ccc(F)c(Cl)c1F | CC(=O)c1ccc(N)c(F)c1 | CC(=O)c1ccc(Nc2nc(Nc3ccc(F)c(Cl)c3F)nc(Nc3c(C)cc(C)cc3C(=O)N[Dy])n2)c(F)c1 | HSA | 1 |
258,137,899 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Nc1cncc(F)c1 | NCCC(=O)NCc1ccncc1 | O=C(C[C@@H](Nc1nc(NCCC(=O)NCc2ccncc2)nc(Nc2cncc(F)c2)n1)c1ccc(Cl)cc1)N[Dy] | HSA | 1 |
18,292,060 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)nc(Cl)n1 | Nc1n[nH]c2ncccc12 | CC(C)CC(Nc1nc(Nc2cc(Cl)nc(Cl)n2)nc(Nc2n[nH]c3ncccc23)n1)C(=O)N[Dy] | HSA | 1 |
18,398,793 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2cn[nH]c2c1 | NCCc1ncc(Br)s1 | CC(C)CC(Nc1nc(NCCc2ncc(Br)s2)nc(Nc2ccc3cn[nH]c3c2)n1)C(=O)N[Dy] | BRD4 | 1 |
82,671,746 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCO2 | Nc1nc(F)nc2nc[nH]c12 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc4c(c3)OCO4)nc(Nc3nc(F)nc4nc[nH]c34)n2)CC1 | sEH | 1 |
200,391,728 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(N[Dy])c1nc(Cl)ccc1Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2cnc(Br)cn2)n1 | sEH | 1 |
82,083,083 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1[N+](=O)[O-] | NCc1nc(-c2ccsc2)no1 | Cc1cc(Nc2nc(NCc3nc(-c4ccsc4)no3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)ncc1[N+](=O)[O-] | sEH | 1 |
183,686,650 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | COC(=O)c1occc1N | COC(=O)c1occc1Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2ccc(C(=O)N[Dy])c(C(F)(F)F)c2)n1 | HSA | 1 |
269,973,639 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CCOc1cc2c(cc1CN)OC(C)C2.Cl | CCOc1cc2c(cc1CNc1nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n1)OC(C)C2 | BRD4 | 1 |
94,344,640 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | NCCc1ccc(N2CCOCC2)c(F)c1 | O=C(N[Dy])[C@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCCc2ccc(N3CCOCC3)c(F)c2)nc(NCc2cnc3n2CCOC3)n1 | HSA | 1 |
81,820,106 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1csc(N)n1 | CCn1cc(N)c(C)n1 | CCOC(=O)c1csc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cn(CC)nc3C)n2)n1 | sEH | 1 |
121,308,258 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)ccc1N | Cc1nnsc1CN | Cc1cc(O)ccc1Nc1nc(NCc2snnc2C)nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | BRD4 | 1 |
259,144,356 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Nc1ccc([N+](=O)[O-])c(F)c1 | CC(=O)SCCN.Cl | CC(=O)SCCNc1nc(Nc2ccc([N+](=O)[O-])c(F)c2)nc(N[C@H](CC(=O)N[Dy])c2cccc(Cl)c2)n1 | BRD4 | 1 |
88,801,683 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(CC(N)=O)CO1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCC3CC(CC(N)=O)CO3)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
7,068,759 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1cc(N)ccc1=O | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | C=CCC(Nc1nc(NCc2ccc(N3CCOCC3)cc2C(F)(F)F)nc(Nc2ccc(=O)n(C)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
270,824,735 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(NC[C@H]3CC[C@H](C(N)=O)CC3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)n[nH]1 | sEH | 1 |
82,061,513 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ccc1N | CC(CN)c1c(Cl)cccc1Cl | Cc1cc(F)ccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC(C)c2c(Cl)cccc2Cl)n1 | sEH | 1 |
53,413,210 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | Cn1ccc(S(=O)(=O)NCCN)c1 | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCCNS(=O)(=O)c3ccn(C)c3)nc(Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)n2)c1C | HSA | 1 |
103,968,463 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | NCc1cc(F)cc(F)c1 | O=C(N[Dy])[C@H](Cc1cccnc1)Nc1nc(NCC=Cc2cccnc2)nc(NCc2cc(F)cc(F)c2)n1 | HSA | 1 |
89,371,814 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Nc1ccc([N+](=O)[O-])c(Br)c1 | CC(C)(CCC#N)CNc1nc(Nc2ccc([N+](=O)[O-])c(Br)c2)nc(N[C@@H](CCC2CCCCC2)C(=O)N[Dy])n1 | sEH | 1 |
16,541,460 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1occc1N | COc1cc(CN)sn1.Cl.Cl | COC(=O)c1occc1Nc1nc(NCc2cc(OC)ns2)nc(NC(COC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
82,652,414 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | Nc1ccc(C(=O)N2CCOCC2)cc1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc(C(=O)N4CCOCC4)cc3)nc(Nc3ccc([N+](=O)[O-])cn3)n2)CC1 | sEH | 1 |
255,280,845 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | Cc1cnc(CN)s1 | Cc1cc(C)c(Nc2nc(NCc3ncc(C)s3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Br)cc3)n2)c([N+](=O)[O-])c1 | BRD4 | 1 |
82,616,564 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c([N+](=O)[O-])c1 | Nc1ncco1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc(F)c([N+](=O)[O-])c3)nc(Nc3ncco3)n2)CC1 | sEH | 1 |
4,867,876 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | Nc1cc(F)c(F)cc1Br | C#CC[C@H](Nc1nc(NCc2cncc(F)c2)nc(Nc2cc(F)c(F)cc2Br)n1)C(=O)N[Dy] | HSA | 1 |
235,307,710 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1ncccc1CO | COc1c(N)ncnc1Cl | COc1c(Cl)ncnc1Nc1nc(Nc2ncccc2CO)nc(N2CC(C(=O)N[Dy])C2)n1 | HSA | 1 |
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