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 |
|---|---|---|---|---|---|---|
176,992,148 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1cc(F)c(F)cc1Br | O=C(N[Dy])c1ccc(I)cc1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2cc(F)c(F)cc2Br)n1 | sEH | 1 |
81,928,064 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC1CCC(CCN)CC1 | Nc1nc[nH]n1 | COC1CCC(CCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc[nH]n3)n2)CC1 | sEH | 1 |
258,369,549 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | Cl.Cn1cc(N)ccc1=O | CNC(=O)c1cc(Oc2ccc(Nc3nc(Nc4ccc(=O)n(C)c4)nc(N[C@H](CC(=O)N[Dy])c4cccc(Cl)c4)n3)cc2)ccn1 | BRD4 | 1 |
33,639,810 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Nc1ccc2c(c1)CCCC2=O | NCc1ccc(CN2CCCC2=O)cc1 | COc1cc(Nc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(Nc3ccc4c(c3)CCCC4=O)n2)c(C(=O)N[Dy])cc1OC | BRD4 | 1 |
236,585,658 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CNC(=O)c1ccc(N)cc1F | Nc1[nH]c(=O)ncc1F | CNC(=O)c1ccc(Nc2nc(Nc3[nH]c(=O)ncc3F)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)cc1F | BRD4 | 1 |
98,217,492 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | NCc1nc2ccccc2s1 | CNC(=O)c1ccc(Nc2nc(NCc3nc4ccccc4s3)nc(N[C@@H](Cc3ccc(F)cc3)C(=O)N[Dy])n2)cc1F | BRD4 | 1 |
96,347,533 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nc2c(s1)COCC2 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCc4nc5c(s4)COCC5)nc(N[C@@H](Cc4ccc(Cl)cc4Cl)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
82,700,726 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Nc1ccsc1.O=C(O)C(=O)O | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccsc3)nc(Nc3cccc4cnccc34)n2)CC1 | sEH | 1 |
83,599,958 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(F)cc(F)c1 | CC(CN)Cn1cccn1 | CC(CNc1nc(NCc2cc(F)cc(F)c2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)Cn1cccn1 | sEH | 1 |
246,003,285 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CC1CN(S(=O)(=O)CCN)CC(C)O1 | CC1CN(S(=O)(=O)CCNc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)CC(C)O1 | BRD4 | 1 |
83,634,380 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1c2c(cc3c1CCC3)CCC2 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3c4c(cc5c3CCC5)CCC4)n2)ccc1=O | sEH | 1 |
95,310,192 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Cl.Cl.NCC(O)c1ccncc1 | Cn1cc(Nc2nc(NCC(O)c3ccncc3)nc(N[C@@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
7,414,149 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCc1cc(C(F)F)on1 | C=CCC(Nc1nc(NCc2cc(C(F)F)on2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)C(=O)N[Dy] | BRD4 | 1 |
70,010,890 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | COc1cccc(N)n1 | Cc1cc2cc(CN)ccc2[nH]1 | COc1cccc(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(C#N)c3)n2)n1 | HSA | 1 |
288,291,512 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3nnc(-c4ccncc4)[nH]3)nc(N3C4CCCCC4C[C@@H]3C(=O)N[Dy])n2)c1 | sEH | 1 |
17,355,443 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccsc1.O=C(O)C(=O)O | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccsc4)nc(NC(COC(C)(C)C)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
222,067,438 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cc1cc(N)cc(F)c1 | Cc1cc(F)cc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3cnccc3C(=O)N[Dy])n2)c1 | HSA | 1 |
83,627,825 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccncn1 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | O=C1SC(=Cc2cccs2)C(=O)N1CCNc1nc(NCc2ccncn2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
128,420,091 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | Cc1sc(CN)nc1C(C)C | Cc1sc(CNc2nc(Nc3ccc4c(c3)CCCC4=O)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)nc1C(C)C | BRD4 | 1 |
74,217,699 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(NCCSCC)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)o1 | BRD4 | 1 |
203,331,097 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(Nc3ccc4c(ccn4C)c3)nc(Nc3ccc(I)cc3C(=O)N[Dy])n2)n[nH]1 | HSA | 1 |
100,269,443 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Cl.NCc1nc2ccccc2o1 | CC(C)(CCC#N)CNc1nc(NCc2nc3ccccc3o2)nc(N[C@@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | sEH | 1 |
74,530,270 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | Nc1cncc(F)c1 | Cc1nccnc1Nc1nc(Nc2cncc(F)c2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | HSA | 1 |
111,679,288 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | Nc1cc(=O)[nH]c(=S)[nH]1 | O=C(N[Dy])[C@@H](Nc1nc(NCC2CC(=O)N(Cc3ccccc3)C2)nc(Nc2cc(=O)[nH]c(=S)[nH]2)n1)C1CC1 | HSA | 1 |
104,417,140 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | CC(C)(C)c1cc(N)n[nH]1 | CC(C)(C)c1cc(Nc2nc(Nc3ccc(N4CCC=C(N5CCOCC5)C4=O)cc3)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)n[nH]1 | HSA | 1 |
259,313,532 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | CC(=O)SCCN.Cl | NCc1cnn(Cc2ccccc2)c1 | CC(=O)SCCNc1nc(NCc2cnn(Cc3ccccc3)c2)nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1 | BRD4 | 1 |
66,813,763 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1cc(F)ccc1N | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(F)cc4C)nc(N[C@@H](Cc4ccc(C#N)cc4)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
217,944,585 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(C)NC(=O)NCCN.Cl.Cl | Nc1[nH]c(=O)ncc1F | CC(C)NC(=O)NCCNc1nc(Nc2ccnc(C(=O)N[Dy])c2)nc(Nc2[nH]c(=O)ncc2F)n1 | BRD4 | 1 |
30,317,266 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cc1cnc(F)c(CN)c1 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCc2cc(C)cnc2F)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | HSA | 1 |
284,717,487 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | Cc1ccc(N)c(CO)c1 | Cc1ccc(Nc2nc(Nc3ccc(O)c(C)c3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)c(CO)c1 | BRD4 | 1 |
269,849,822 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | O=C(C[C@H](Cc1ccc(F)cc1)Nc1nc(NCCS(=O)(=O)Nc2ccccc2)nc(NCC2CCC(C(F)F)CC2)n1)N[Dy] | sEH | 1 |
194,627,083 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)cccc1F | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(C(=O)N[Dy])cn2)nc(Nc2cccc(F)c2C#N)n1 | HSA | 1 |
82,691,024 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(OC(F)F)c1 | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cccc(OC(F)F)c2)n1 | sEH | 1 |
81,987,284 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(F)c1CN | Cc1cnc(CN)o1.Cl | COc1cccc(F)c1CNc1nc(NCc2ncc(C)o2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,414,310 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1F | Nc1cccc(N2CCCC2)c1 | N#Cc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccc(N4CCCC4)c3)n2)ccc1F | sEH | 1 |
260,863,356 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Cl.Cl.NCCn1cccnc1=O | Cc1ccnc(N)c1 | Cc1ccnc(Nc2nc(NCCn3cccnc3=O)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)c1 | BRD4 | 1 |
183,528,064 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)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)cc1C(F)(F)F | HSA | 1 |
81,942,602 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | Nc1ccc2c(c1)CNC2=O | COc1c(F)ccc(F)c1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc3c(c2)CNC3=O)n1 | sEH | 1 |
179,631,081 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3cc4ccccc4cc3C(=O)N[Dy])n2)cc1 | BRD4 | 1 |
82,478,642 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCCCN1CCCC1 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | CC1CN(S(=O)(=O)CCNc2nc(NCCCCN3CCCC3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)CC(C)O1 | sEH | 1 |
275,345,856 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | NCc1cc(-c2ccccc2)[nH]n1 | CNC(=O)COCCN.Cl | CNC(=O)COCCNc1nc(NCc2cc(-c3ccccc3)[nH]n2)nc(N[C@@H](CC(=O)N[Dy])c2cccc(Cl)c2Cl)n1 | BRD4 | 1 |
261,187,863 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | NCc1ccc2[nH]ccc2c1 | Nc1cc(Cl)c(O)c(Cl)c1 | O=C(C[C@@H](Nc1nc(NCc2ccc3[nH]ccc3c2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1)c1cccs1)N[Dy] | BRD4 | 1 |
207,905,116 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | NCc1nc2c(s1)CCCCC2 | O=C(N[Dy])c1cccc(-c2cccc(Nc3nc(NCc4nc5c(s4)CCCCC5)nc(Nc4ccc(Cn5ccnc5)cc4)n3)c2O)c1 | HSA | 1 |
90,713,819 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | NCc1ccc(Oc2cccnc2)c(F)c1 | COc1cncc(Nc2nc(NCc3ccc(Oc4cccnc4)c(F)c3)nc(N[C@@H](Cc3c(F)c(F)c(F)c(F)c3F)C(=O)N[Dy])n2)c1 | sEH | 1 |
187,571,400 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | N#Cc1cccnc1N | COC(=O)c1cc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3ncccc3C#N)n2)ccc1F | BRD4 | 1 |
111,996,684 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1cc(N)ccc1F | Cc1cc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@H](C(=O)N[Dy])C3CC3)n2)ccc1F | BRD4 | 1 |
82,051,733 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(NCc2c(C)cc(C)[nH]c2=O)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,496,570 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1CCC(=O)N1 | NCC1(CO)CC=CC1 | O=C1CC[C@@H](CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(CO)CC=CC3)n2)N1 | sEH | 1 |
254,905,139 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(C[C@@H](Cc1cccs1)Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2ncc(F)cn2)n1)N[Dy] | sEH | 1 |
121,218,253 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | CC(CN)Sc1ccccc1 | COc1cncc(Nc2nc(NCC(C)Sc3ccccc3)nc(N[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)c1 | HSA | 1 |
275,624,478 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Nc1nccs1 | NCc1ccc(CN2CCCC2=O)cc1 | O=C(C[C@H](Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(Nc2nccs2)n1)c1cccc(Cl)c1Cl)N[Dy] | BRD4 | 1 |
58,619,946 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCc1nc2ccccc2s1 | Cc1ccc(Nc2nc(NCc3nc4ccccc4s3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)c(C(=O)N[Dy])c1 | BRD4 | 1 |
17,612,181 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cc(N)cs1 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | COC(=O)c1cc(Nc2nc(Nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)nc(NC(CC(C)C)C(=O)N[Dy])n2)cs1 | BRD4 | 1 |
82,871,732 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1(CN)CCC2(CC1)OCCO2 | COC1CCC(CCN)CC1 | COC1CCC(CCNc2nc(NCC3(C)CCC4(CC3)OCCO4)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)CC1 | sEH | 1 |
247,302,754 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Nc1cc[nH]n1 | O=C(C[C@@H](Cc1ccc(Cl)cc1)Nc1nc(Nc2cc[nH]n2)nc(Nc2nncs2)n1)N[Dy] | HSA | 1 |
117,005,112 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ncccc1N | NCC1CC2(CC2)CO1 | Cc1ncccc1Nc1nc(NCC2CC3(CC3)CO2)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 1 |
26,949,505 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cc(=O)c(O)co1 | Cl.Cl.NCC=Cc1cccnc1 | COC(=O)CC(Nc1nc(NCC=Cc2cccnc2)nc(NCc2cc(=O)c(O)co2)n1)C(=O)N[Dy] | HSA | 1 |
82,831,505 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1nnc(CN)s1.Cl | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(NCc2nnc(C(C)(C)C)s2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
63,237,275 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CC(C)NC(=O)NCCN.Cl.Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCNC(=O)NC(C)C)nc(N[C@H](CC(=O)N[Dy])Cc4ccc(C#N)cc4)n3)ccc2[nH]1 | sEH | 1 |
102,701,212 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(Nc3cncc(OC)c3)nc(N[C@@H](Cc3ccccc3F)C(=O)N[Dy])n2)n1 | HSA | 1 |
30,637,099 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | CCSCCN.Cl | Cl.Cl.NCc1ccc(O)c2ncccc12 | CCSCCNc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2cnc(OC)cc2C(=O)N[Dy])n1 | HSA | 1 |
82,060,286 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(Cl)nnc1N | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | Cc1cc(Cl)nnc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)n1 | sEH | 1 |
82,763,630 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cc1[N+](=O)[O-] | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ncc(F)cc2[N+](=O)[O-])n1 | sEH | 1 |
82,171,016 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(c2ccncc2)CC1 | COC(=O)c1sccc1N | COC(=O)c1sccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2(c3ccncc3)CC2)n1 | sEH | 1 |
82,698,671 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | CCOc1cc2c(cc1CN)OC(C)C2.Cl | CCOc1cc2c(cc1CNc1nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccc4cnccc34)n1)OC(C)C2 | sEH | 1 |
18,887,510 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)ccn1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Cc1cc(Nc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)ccn1 | sEH | 1 |
232,830,703 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCCCc1cc(=O)[nH][nH]1 | Cn1c(N)cc(=O)n(C)c1=O | Cn1c(Nc2nc(NCCCc3cc(=O)[nH][nH]3)nc(N3CCCC3C(=O)N[Dy])n2)cc(=O)n(C)c1=O | HSA | 1 |
83,548,925 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(F)(F)CC1 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3CCC(F)(F)CC3)nc(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)n2)CC1 | sEH | 1 |
167,712,358 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | N#Cc1c[nH]nc1N | N#Cc1c[nH]nc1Nc1nc(Nc2cncc(F)c2)nc(Nc2cc(C(=O)N[Dy])ccc2Cl)n1 | HSA | 1 |
89,197,344 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Br.NCc1cccc(Br)n1 | O=C1NCc2cc(Nc3nc(NCc4cccc(Br)n4)nc(N[C@@H](CC4CC4)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
56,441,007 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1cc[nH]c(=O)n1 | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(Nc3cc[nH]c(=O)n3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)cc1 | BRD4 | 1 |
81,918,038 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCOC1 | Nc1cccnc1Cl | COC(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cccnc2Cl)n1)C1CCOC1 | sEH | 1 |
82,924,850 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCS(=O)(=O)N1CC(CN)C1.Cl | Nc1cc(Cl)ccn1 | CCS(=O)(=O)N1CC(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cc(Cl)ccn3)n2)C1 | sEH | 1 |
177,842,238 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | COc1ccc(N)cc1OC | COc1ccc(Nc2nc(NCc3ccc(OC)c(OC)c3C)nc(Nc3cc([N+](=O)[O-])ccc3C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
169,825,047 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | NCCc1ncc(Br)s1 | O=C1NCc2cc(Nc3nc(NCCc4ncc(Br)s4)nc(Nc4cc(Cl)ccc4C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
52,378,441 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1CCCC(CN)O1 | Cl.Cl.NCc1cncc(F)c1 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCc2cncc(F)c2)nc(NCC2CCCC(C)O2)n1 | HSA | 1 |
234,084,180 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1ccc(OC(F)F)cc1 | CCC(CN)Oc1ccccc1C.Cl | CCC(CNc1nc(Nc2ccc(OC(F)F)cc2)nc(N2CCC(C(=O)N[Dy])C2)n1)Oc1ccccc1C | BRD4 | 1 |
107,733,456 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncccc2c1 | NCc1ccc(Oc2cccnc2)c(F)c1 | O=C(N[Dy])[C@H](Cc1ccsc1)Nc1nc(NCc2ccc(Oc3cccnc3)c(F)c2)nc(Nc2ccc3ncccc3c2)n1 | BRD4 | 1 |
82,996,919 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1scnc1N | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | COC(=O)c1scnc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)n1 | sEH | 1 |
165,502,204 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Nc1cc(-c2ccccc2)[nH]n1 | O=C(N[Dy])c1ccc(C(=O)O)c(Nc2nc(Nc3cc(-c4ccccc4)[nH]n3)nc(Nc3cccc4cnccc34)n2)c1 | HSA | 1 |
82,558,064 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | Cc1nc(N)ccc1[N+](=O)[O-] | Cc1nc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(Cl)c(F)c(Cl)c3)n2)ccc1[N+](=O)[O-] | sEH | 1 |
108,250,413 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | NCc1cnc(-c2ccccc2)s1 | Cc1ccc(O)c(CNc2nc(NCc3cnc(-c4ccccc4)s3)nc(N[C@@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)n1 | BRD4 | 1 |
13,422,583 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(CN)cc(Cl)n1.Cl.Cl | N#Cc1ccc2nc(N)sc2c1 | Cc1cc(CNc2nc(Nc3nc4ccc(C#N)cc4s3)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)cc(Cl)n1 | HSA | 1 |
117,044,229 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nc2c(s1)COCC2 | Cc1ncccc1N | Cc1ncccc1Nc1nc(NCCc2nc3c(s2)COCC3)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 1 |
54,588,514 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cn1c(=O)cc(N)[nH]c1=O | CCOC(=O)c1ncccc1Nc1nc(Nc2cc(=O)n(C)c(=O)[nH]2)nc(Nc2cc(C(=O)N[Dy])ccc2C)n1 | HSA | 1 |
123,247,653 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(CC(F)(F)F)C(=O)CN.Cl | Nc1ccc2c(c1)COC2=O | CN(CC(F)(F)F)C(=O)CNc1nc(Nc2ccc3c(c2)COC3=O)nc(N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | BRD4 | 1 |
175,937,082 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | NCCc1ncc(Br)s1 | Cn1cc(Nc2nc(NCCc3ncc(Br)s3)nc(Nc3cc(F)ccc3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
34,236,536 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cl.NCC1(c2ccncc2)CC1 | Nc1cncc(F)c1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCC3(c4ccncc4)CC3)nc(Nc3cncc(F)c3)n2)c1 | sEH | 1 |
128,340,381 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | O=C(N[Dy])[C@@H](Cc1csc2ccccc12)Nc1nc(NCc2ccc(CN3C(=O)CNC3=O)cc2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
81,907,175 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nccnc1N | Cl.Cl.NCC(=O)NCCN1CCOCC1 | COC(=O)c1nccnc1Nc1nc(NCC(=O)NCCN2CCOCC2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,419,614 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccc(N)n1 | NCc1nccs1 | N#Cc1cccc(Nc2nc(NCc3nccs3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
212,564,381 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cc1cnc(CN)o1.Cl | CCOC(=O)c1ncccc1Nc1nc(NCc2ncc(C)o2)nc(Nc2cccc(F)c2C(=O)N[Dy])n1 | sEH | 1 |
83,580,752 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | CC(CN)Cn1cccn1 | CC(CNc1nc(NCCc2coc3ccccc23)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)Cn1cccn1 | sEH | 1 |
19,491,090 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2nccnc2c1 | CC(CN)Cn1cccn1 | CC(CNc1nc(Nc2ccc3nccnc3c2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1)Cn1cccn1 | BRD4 | 1 |
82,071,857 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1F | Nc1[nH]c(=O)ncc1F | Cc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3[nH]c(=O)ncc3F)n2)ccc1F | sEH | 1 |
17,596,071 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CNC(=O)COCCN.Cl | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | CNC(=O)COCCNc1nc(NCc2nnc(C3CCOC3)[nH]2)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
214,608,800 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc2cccnc12 | Nc1cn[nH]c1 | O=C(N[Dy])c1c(I)cccc1Nc1nc(Nc2cn[nH]c2)nc(Nc2nccc3cccnc23)n1 | sEH | 1 |
176,991,269 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2cc(I)ccc2C(=O)N[Dy])n1 | sEH | 1 |
253,479,611 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | Cl.Cl.NCc1cncc(F)c1 | O=C1CSC(Nc2nc(NCc3cncc(F)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccccc3Cl)n2)=N1 | sEH | 1 |
82,691,051 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(OC(F)F)c1 | CS(=O)(=O)c1ccc(N)cc1 | CS(=O)(=O)c1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccc(OC(F)F)c3)n2)cc1 | sEH | 1 |
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