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 |
|---|---|---|---|---|---|---|
288,500,446 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | Cn1nccc1N | Cn1nccc1Nc1nc(Nc2cc3cccnc3c3ncccc23)nc(N2C3CCCCC3C[C@@H]2C(=O)N[Dy])n1 | HSA | 1 |
124,235,615 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Cl.NCC(F)(F)C(F)(F)F | CC(C)(CCC#N)CNc1nc(NCC(F)(F)C(F)(F)F)nc(N[C@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | sEH | 1 |
54,341,661 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Nc1ccc2c(c1)CCCC2=O | NCc1nc2ccccc2s1 | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3nc4ccccc4s3)nc(Nc3ccc4c(c3)CCCC4=O)n2)c1C | BRD4 | 1 |
29,945,937 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Cl.Cl.NCc1nc2c(s1)CCC2 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCc2nc3c(s2)CCC3)nc(Nc2ccc(=O)n(C)c2)n1 | BRD4 | 1 |
82,027,142 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSC1(CN)CCOCC1.Cl | Cc1cc(Cl)nc(Cl)c1N | CSC1(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3c(C)cc(Cl)nc3Cl)n2)CCOCC1 | sEH | 1 |
81,717,677 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=C(Cl)CN.Cl | COc1nc(C)ccc1CN | C=C(Cl)CNc1nc(NCc2ccc(C)nc2OC)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
93,095,512 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Cn1ccnc1Cn1c(CCCNc2nc(NCc3ccc(O)c4ncccc34)nc(N[C@@H](Cc3ccc(Br)cc3)C(=O)N[Dy])n2)nc2c1CCCC2 | HSA | 1 |
250,403,930 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)nc1 | CC(C)(CN)CCC#N | CC(C)(CCC#N)CNc1nc(Nc2ccc(F)nc2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | sEH | 1 |
82,858,628 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(F)(F)CN.Cl | Cl.Cl.NCCn1cc(C2CC2)nn1 | CC(F)(F)CNc1nc(NCCn2cc(C3CC3)nn2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
118,151,894 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCc1cc2c(s1)CCSC2 | O=C(N[Dy])[C@@H](Cc1cc(F)cc(F)c1)Nc1nc(NCc2cc3c(s2)CCSC3)nc(NCc2ccc(O)c3ncccc23)n1 | sEH | 1 |
115,412,236 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Nc1cnccn1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4cnccn4)nc(N[C@H](C(=O)N[Dy])c4ccsc4)n3)ccc2[nH]1 | HSA | 1 |
82,337,879 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnc2sccc2c1=O | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | O=C(N[Dy])C1CCC(CNc2nc(NCCn3cnc4sccc4c3=O)nc(NCC3(c4ccc5c(c4)OCO5)CCCCC3)n2)CC1 | sEH | 1 |
119,501,812 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCN(c2ccncc2)CC1 | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1Nc1nc(NCC2CCN(c3ccncc3)CC2)nc(N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[Dy])n1 | HSA | 1 |
11,062,179 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CNC(=O)c1ccc(N)cc1F | Cc1cscc1CN | CNC(=O)c1ccc(Nc2nc(NCc3cscc3C)nc(N[C@@H](Cc3ccc(C(C)=O)cc3)C(=O)N[Dy])n2)cc1F | BRD4 | 1 |
17,513,202 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC1CC(CN)C(C)O1 | Cl.Cn1cc(N)ccc1=O | CC(C)CC(Nc1nc(NCC2CC(C)OC2C)nc(Nc2ccc(=O)n(C)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
51,500,519 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COc1cncc(N)n1 | NCCC(=O)NCc1ccncc1 | COc1cncc(Nc2nc(NCCC(=O)NCc3ccncc3)nc(Nc3c(C)cc(C)cc3C(=O)N[Dy])n2)n1 | sEH | 1 |
270,610,862 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)nc1N | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2nc(Cl)ncc2C)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | sEH | 1 |
83,442,758 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | NCc1ccon1 | O=C1CNC(=O)N1Cc1ccc(CNc2nc(NCc3ccon3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1 | sEH | 1 |
81,963,596 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(C(CN)N2CCOCC2)cc1OC | NCc1ccccc1CN1CCCC1=O | COc1ccc(C(CNc2nc(NCc3ccccc3CN3CCCC3=O)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)N2CCOCC2)cc1OC | sEH | 1 |
86,708,624 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(N[Dy])[C@H](Nc1nc(NCc2ccc(CN3C(=O)CNC3=O)cc2)nc(NCC23CC4CC(CC(C4)C2)C3)n1)C1CCCCC1 | sEH | 1 |
82,920,089 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOc1cc(N)ccn1 | COC(=O)c1nccnc1N | CCOc1cc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3nccnc3C(=O)OC)n2)ccn1 | sEH | 1 |
109,933,043 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | CC(C)(C)c1cc(N)n[nH]1 | CC(C)(C)c1cc(Nc2nc(Nc3cccc4cnccc34)nc(N[C@@H](Cc3cscn3)C(=O)N[Dy])n2)n[nH]1 | sEH | 1 |
53,837,914 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | Nc1nc2ccccc2s1 | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCCc3nc(-c4ccccc4)c(C)s3)nc(Nc3nc4ccccc4s3)n2)c1C | HSA | 1 |
82,114,289 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | CN(Cc1ccco1)Cc1ccccc1CN | Cc1ccccc1-c1csc(Nc2nc(NCc3ccccc3CN(C)Cc3ccco3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
19,016,695 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cn1nnc(N)n1 | CC(OC(C)(C)C)C(Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2nnn(C)n2)n1)C(=O)N[Dy] | HSA | 1 |
82,763,681 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cc1[N+](=O)[O-] | CCn1nccc1CN | CCn1nccc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ncc(F)cc2[N+](=O)[O-])n1 | sEH | 1 |
21,464,747 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1CSC1 | Nc1nc[nH]n1 | CCCCC(Nc1nc(NCCC2CSC2)nc(Nc2nc[nH]n2)n1)C(=O)N[Dy] | sEH | 1 |
18,784,680 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)cc1Cl.Cl | CC1CC(CN)C(C)O1 | COc1ccc(Nc2nc(NCC3CC(C)OC3C)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)cc1Cl | BRD4 | 1 |
52,789,747 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | Cl.Cl.Cn1cncc1CN | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCc2ccc(-n3cncn3)cc2)nc(NCc2cncn2C)n1 | HSA | 1 |
51,500,048 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COc1cncc(N)n1 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | COc1cncc(Nc2nc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)nc(Nc3c(C)cc(C)cc3C(=O)N[Dy])n2)n1 | sEH | 1 |
82,083,299 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1[N+](=O)[O-] | Nc1ncnc(Cl)c1Cl | Cc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ncnc(Cl)c3Cl)n2)ncc1[N+](=O)[O-] | sEH | 1 |
82,492,673 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCc1ccncc1F | CCn1nccc1CN | CCn1nccc1CNc1nc(NCCc2ccncc2F)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
19,100,519 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1Cc2ccccc2C1 | Nc1ccc2c(c1)CNCC2 | CC(OC(C)(C)C)C(Nc1nc(NCC2Cc3ccccc3C2)nc(Nc2ccc3c(c2)CNCC3)n1)C(=O)N[Dy] | sEH | 1 |
83,828,567 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccccc2Cl)cs1 | Cc1ccc(N)nn1 | Cc1ccc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3nc(-c4ccccc4Cl)cs3)n2)nn1 | sEH | 1 |
278,716,652 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ccc(Cn2ccnc2)cc1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(Nc3ccc(CC(=O)N[Dy])cc3)nc(Nc3ccc(Cn4ccnc4)cc3)n2)c1 | sEH | 1 |
252,517,354 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4cc(Cl)c(F)c(Cl)c4)nc(N[C@@H](CC(=O)N[Dy])Cc4cccc(F)c4)n3)ccc2[nH]1 | HSA | 1 |
38,626,496 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | CC(CN)Sc1ccccc1 | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2ccc(O)c3ncccc23)nc(NCC(C)Sc2ccccc2)n1 | sEH | 1 |
21,775,482 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nccnc1Cl | Cl.Cl.NCc1nc2c(s1)CCC2 | CCCCC(Nc1nc(NCc2nc3c(s2)CCC3)nc(Nc2nccnc2Cl)n1)C(=O)N[Dy] | BRD4 | 1 |
67,300,350 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1c2c(cc3c1CCC3)CCC2 | Nc1ccc2c(c1)CNC2=O | N#Cc1ccc(C[C@H](Nc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3c4c(cc5c3CCC5)CCC4)n2)C(=O)N[Dy])cc1 | BRD4 | 1 |
81,855,521 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN1CC(CCN)CC1=O | Cl.NCc1nc2cc(F)ccc2o1 | CN1CC(CCNc2nc(NCc3nc4cc(F)ccc4o3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)CC1=O | sEH | 1 |
192,258,655 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cncc(F)c3)nc(NCc3nnc(C4CCOC4)[nH]3)n2)c(O)c1 | HSA | 1 |
82,420,553 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccccc1N | Cc1cccc2sc(N)nc12 | Cc1cccc2sc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4ccccc4C#N)n3)nc12 | sEH | 1 |
259,883,391 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Cl.NCCCCF | CNC(=O)c1ccc(N)cc1F | CNC(=O)c1ccc(Nc2nc(NCCCCF)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)cc1F | BRD4 | 1 |
218,836,134 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(Br)c1 | CC(CN)Sc1ccccc1 | CC(CNc1nc(Nc2ccnc(C(=O)N[Dy])c2)nc(Nc2ccc([N+](=O)[O-])c(Br)c2)n1)Sc1ccccc1 | BRD4 | 1 |
16,391,997 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(CCN)S(C)=O | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | CC(CCNc1nc(NCC2(c3ccc(Cl)cc3Cl)CCCC2)nc(NC(COC(C)(C)C)C(=O)N[Dy])n1)S(C)=O | BRD4 | 1 |
82,882,454 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1CN(c2cc(CN)ccn2)CCO1 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(NCc3ccnc(N4CCOC(C)C4)c3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)n[nH]1 | sEH | 1 |
10,762,089 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)CNC2=O | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | C=CC[C@H](Nc1nc(NCC2(c3ccc4c(c3)OCO4)CCCCC2)nc(Nc2ccc3c(c2)CNC3=O)n1)C(=O)N[Dy] | BRD4 | 1 |
82,929,917 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | CCSCCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nc(NCc3ccc(F)cc3)ccc2[N+](=O)[O-])n1 | sEH | 1 |
83,783,438 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | N#Cc1ccc2nc(N)sc2c1 | N#Cc1ccc2nc(Nc3nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)nc(Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)n3)sc2c1 | sEH | 1 |
82,354,460 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | Cc1cc(F)ccc1N | Cc1cc(F)ccc1Nc1nc(NCc2ccc(CN3C(=O)CNC3=O)cc2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,358,780 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | Cc1cc(C)c(CNc2nc(NCc3ccnc(C(N)=O)c3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c(=O)[nH]1 | sEH | 1 |
85,239,258 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cc1cscc1CN | COc1ccc(Nc2nc(NCc3cscc3C)nc(N[C@@H](C(=O)N[Dy])C3CCCC3)n2)cc1OC | BRD4 | 1 |
218,677,935 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCCN1CC[C@@H](O)C1 | Nc1nc(Cl)c2[nH]cnc2n1 | O=C(N[Dy])c1cc(Nc2nc(NCCN3CC[C@@H](O)C3)nc(Nc3nc(Cl)c4[nH]cnc4n3)n2)ccn1 | BRD4 | 1 |
74,903,607 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | Cc1ccc(N)c(Cl)n1 | Cc1ccc(Nc2nc(NCc3ccccc3CS(=O)(=O)N3CCOCC3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)c(Cl)n1 | BRD4 | 1 |
192,652,532 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | CS(=O)(=O)c1cccc(N)c1 | CS(=O)(=O)c1cccc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3ccc(C(=O)N[Dy])cc3O)n2)c1 | sEH | 1 |
119,478,105 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | Nc1ccc2c(c1)CCCC2=O | O=C1CCCc2cc(Nc3nc(NCC4(CO)CC5C=CC4C5)nc(N[C@H](Cc4ccc(-c5ccccc5)cc4)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
253,410,778 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3cnc4n3CCOC4)nc(N[C@@H](CC(=O)N[Dy])Cc3ccccc3Cl)n2)c1 | HSA | 1 |
51,702,124 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1cc(C(F)(F)F)cnc1Cl | Cc1cc(C)c(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3cc(C(F)(F)F)cnc3Cl)n2)c(C(=O)N[Dy])c1 | HSA | 1 |
82,327,790 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOc1ccc(F)c(F)c1 | COc1ccc(N)nc1 | COc1ccc(Nc2nc(NCCOc3ccc(F)c(F)c3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)nc1 | sEH | 1 |
81,898,172 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cccc(N)n1 | Nc1nc(F)cc(F)n1 | COC(=O)c1cccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc(F)cc(F)n3)n2)n1 | sEH | 1 |
54,982,469 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CSSCCN.Cl | CSSCCNc1nc(NCc2cncc(F)c2)nc(Nc2cc(C(=O)N[Dy])ccc2C)n1 | sEH | 1 |
82,411,472 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1Cl | Cl.NCCc1ccno1 | N#Cc1cc(Nc2nc(NCCc3ccno3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)ccc1Cl | sEH | 1 |
82,690,916 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(OC(F)F)c1 | COC(CN)C1CCCOC1 | COC(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cccc(OC(F)F)c2)n1)C1CCCOC1 | sEH | 1 |
82,418,057 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1C(F)(F)F | CS(=O)C1(CN)CCC1 | CS(=O)C1(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(C#N)c(C(F)(F)F)c3)n2)CCC1 | sEH | 1 |
83,555,765 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(NCCC(=O)NC2CCCC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
217,950,627 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | NCc1cn2cccc(F)c2n1 | CC(CNc1nc(NCc2cn3cccc(F)c3n2)nc(Nc2ccnc(C(=O)N[Dy])c2)n1)OC(C)(C)C | BRD4 | 1 |
188,411,202 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cc1Cl | Nc1ncnc(=O)[nH]1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3ncnc(=O)[nH]3)nc(Nc3cnc(Cl)cc3Cl)n2)cc1 | BRD4 | 1 |
272,746,647 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | Cl.Cn1cc(N)ccc1=O | Cc1cc(Nc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)on1 | BRD4 | 1 |
82,333,109 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | Cn1c(N)cc(=O)n(C)c1=O | Cn1c(Nc2nc(NCCc3c[nH]c4cc(Cl)ccc34)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc(=O)n(C)c1=O | sEH | 1 |
212,001,742 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(C(F)(F)F)co1 | Nc1ncnc(=O)[nH]1 | O=C(N[Dy])c1c(Cl)cccc1Nc1nc(NCc2cc(C(F)(F)F)co2)nc(Nc2ncnc(=O)[nH]2)n1 | HSA | 1 |
7,757,909 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCSC1CCC1(O)CN | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | C=CCC[C@@H](Nc1nc(NCC2(O)CCC2SCC)nc(Nc2cc(Cl)nc(Cl)c2[N+](=O)[O-])n1)C(=O)N[Dy] | sEH | 1 |
217,892,566 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | N#Cc1ccsc1N | N#Cc1ccsc1Nc1nc(Nc2nncs2)nc(Nc2cccnc2C(=O)N[Dy])n1 | HSA | 1 |
83,257,850 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | NCC1CCC2CC2C1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3CCC4CC4C3)nc(NCC3(N4CCOCC4)CCOCC3)n2)CC1 | sEH | 1 |
284,667,624 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)C1(CN)CCC1 | NCc1noc2c1COCC2 | CS(=O)C1(CNc2nc(NCc3noc4c3COCC4)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)CCC1 | BRD4 | 1 |
218,258,994 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | Cl.NCC(F)(F)C1CC1 | Cc1cc(Nc2nc(NCC(F)(F)C3CC3)nc(Nc3ccnc(C(=O)N[Dy])c3)n2)ccc1Cl | BRD4 | 1 |
83,312,900 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | O=C1SC(=Cc2cccs2)C(=O)N1CCNc1nc(NCc2ncc[nH]2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
19,134,647 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCNC(=O)c1ccno1 | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(NCCNC(=O)c3ccno3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)[nH]n1 | sEH | 1 |
190,917,624 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(NCc2ccc(OC)c(OC)c2C)nc(Nc2ccc(C(=O)N[Dy])cc2F)n1 | BRD4 | 1 |
82,772,543 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nccc(-c2cccnc2)n1 | Nc1cc(C(F)(F)F)cnc1Cl | O=C(N[Dy])C1CCC(CNc2nc(Nc3nccc(-c4cccnc4)n3)nc(Nc3cc(C(F)(F)F)cnc3Cl)n2)CC1 | sEH | 1 |
85,158,423 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(C(=O)OC)c(OC)c2)nc(N[C@@H](C(=O)N[Dy])C2CCCC2)n1 | BRD4 | 1 |
81,901,169 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnc(N)cn1 | Nc1ccc(Br)c(F)n1 | COC(=O)c1cnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(Br)c(F)n3)n2)cn1 | sEH | 1 |
66,968,231 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cl.NCc1cncc(F)c1 | Cl.Cl.NCCNC(=O)c1cnccn1 | N#Cc1ccc(C[C@H](Nc2nc(NCCNC(=O)c3cnccn3)nc(NCc3cncc(F)c3)n2)C(=O)N[Dy])cc1 | sEH | 1 |
110,659,752 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1ccno1 | COc1c(N)ncnc1Cl | COc1c(Cl)ncnc1Nc1nc(NCCc2ccno2)nc(N[C@@H]2CC[C@H](C(=O)N[Dy])C2)n1 | BRD4 | 1 |
19,412,087 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(Cl)c(C(F)(F)F)c1 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | CC(OC(C)(C)C)C(Nc1nc(NCC(C)S(=O)(=O)N2CCN(c3ccccc3)CC2)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1)C(=O)N[Dy] | sEH | 1 |
17,554,146 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCON(CC)C(=O)CN.Cl | NCc1nccs1 | CCON(CC)C(=O)CNc1nc(NCc2nccs2)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
284,827,831 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCCN1CCNC(=O)C1 | Nc1cn[nH]c1 | O=C1CN(CCCNc2nc(Nc3cn[nH]c3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)CCN1 | HSA | 1 |
81,749,900 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Cl.NCCNC(=O)c1ccno1 | CC(C)(CCC#N)CNc1nc(NCCNC(=O)c2ccno2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
83,225,066 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1csc(N)n1 | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nc(C)cs2)n1 | sEH | 1 |
263,578,235 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cc1Cl | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(C[C@H](C/C=C/c1ccccc1)Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2cnc(Cl)cc2Cl)n1)N[Dy] | sEH | 1 |
82,360,778 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccsc1C(F)(F)F | Nc1nc2cc(Br)ccn2n1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccsc3C(F)(F)F)nc(Nc3nc4cc(Br)ccn4n3)n2)CC1 | sEH | 1 |
182,439,917 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1nc2ccc(Cl)cc2o1 | O=C(O)c1cc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3nc4ccc(Cl)cc4o3)n2)ccc1C(=O)N[Dy] | sEH | 1 |
82,811,684 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=CCOCCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | C=CCOCCNc1nc(NCCC2C(=O)N(Cc3ccccc3C)N=C2CC)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
292,411,906 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(CN)oc1C.Cl.Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4nc(C)c(C)o4)nc(N4C[C@@H](O)C[C@@H]4C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
187,685,632 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | NCc1cc(C(F)F)on1 | COc1cncc(Nc2nc(NCc3cc(C(F)F)on3)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)c1 | HSA | 1 |
86,249,838 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COC(=O)c1ccc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)cc1OC | BRD4 | 1 |
195,132,830 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(C(=O)N[Dy])nc2)nc(Nc2nc3c(s2)CN(C(=O)OCc2ccccc2)CC3)n1 | sEH | 1 |
164,438,143 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cc1Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4cnc(Cl)cc4Cl)nc(Nc4cc(C(=O)N[Dy])ccc4Br)n3)ccc2[nH]1 | HSA | 1 |
19,395,567 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CCn1cc2cc(N)ccc2n1 | CCn1cc2cc(Nc3nc(Nc4cc(N5CCNCC5)ccc4[N+](=O)[O-])nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n3)ccc2n1 | BRD4 | 1 |
83,557,556 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC(O)C1CCCC1 | N#Cc1cnn(-c2ccccc2)c1N | N#Cc1cnn(-c2ccccc2)c1Nc1nc(NCCC(O)C2CCCC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
279,320,998 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | Cl.Cl.NCc1nccn1-c1ccccc1 | Cc1ccncc1Nc1nc(NCc2nccn2-c2ccccc2)nc(N2CCCC[C@H]2C(=O)N[Dy])n1 | HSA | 1 |
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