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 |
|---|---|---|---|---|---|---|
268,191,618 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1C | Cc1nc(CCN)sc1C | COC(=O)c1ccc(Nc2nc(NCCc3nc(C)c(C)s3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)cc1C | BRD4 | 1 |
203,659,114 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | Cl.Cl.Cn1cncc1CN | Cn1cncc1CNc1nc(Nc2cn[nH]c2)nc(Nc2ccc(I)cc2C(=O)N[Dy])n1 | HSA | 1 |
272,762,933 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)nn1 | NCc1cc2c(s1)CCSC2 | Cc1ccc(Nc2nc(NCc3cc4c(s3)CCSC4)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)nn1 | sEH | 1 |
83,139,587 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | NC/C=C/Br | Cc1cc(C)c(CNc2nc(NC/C=C/Br)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c(=O)[nH]1 | sEH | 1 |
76,003,380 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Nc1cc(Cl)c(O)c(Cl)c1 | NC(=O)C1CCN(c2ncccc2CNc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(NC3(C(=O)N[Dy])CC3)n2)CC1 | BRD4 | 1 |
74,616,879 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(Nc3ccc(=O)n(C)c3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)[nH]1 | BRD4 | 1 |
18,987,402 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Nc1cc(Cl)c(O)c(Cl)c1 | CC(OC(C)(C)C)C(Nc1nc(NCC2CCN(CC(F)F)CC2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
83,544,926 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC12CCCC(CO1)C2 | Nc1ccc([N+](=O)[O-])c(Br)c1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC34CCCC(CO3)C4)nc(Nc3ccc([N+](=O)[O-])c(Br)c3)n2)CC1 | sEH | 1 |
262,705,047 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1C(=O)Cc2cc(CN)ccc21.Cl | NCc1ccc(CN2CCCC2=O)cc1 | CN1C(=O)Cc2cc(CNc3nc(NCc4ccc(CN5CCCC5=O)cc4)nc(N[C@@H](C/C=C/c4ccccc4)CC(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
275,422,470 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCc1cccc(C(F)(F)F)c1 | O=C(C[C@H](Nc1nc(NCc2cccc(C(F)(F)F)c2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)c1cccc(Cl)c1Cl)N[Dy] | BRD4 | 1 |
20,303,925 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cn1nccc1CN | COc1nc(C)ccc1CN | CCC(C)C(Nc1nc(NCc2ccc(C)nc2OC)nc(NCc2ccnn2C)n1)C(=O)N[Dy] | BRD4 | 1 |
72,835,702 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | Nc1nc2ccc(Cl)cc2s1 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(Nc2ccc(N3CCOCC3)cc2)nc(Nc2nc3ccc(Cl)cc3s2)n1 | HSA | 1 |
82,782,572 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | NCc1nc2c(s1)CCCCC2 | O=C(N[Dy])C1CCC(CNc2nc(NCc3nc4c(s3)CCCCC4)nc(Nc3nccnc3Br)n2)CC1 | sEH | 1 |
183,910,999 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | Nc1cn2nc(Cl)ccc2n1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3cn4nc(Cl)ccc4n3)nc(Nc3cc4cccnc4c4ncccc34)n2)cc1C(F)(F)F | HSA | 1 |
83,562,101 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1OCCc2ccccc21 | Cc1ccc(N)c(CO)c1 | Cc1ccc(Nc2nc(NCCC3OCCc4ccccc43)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c(CO)c1 | sEH | 1 |
89,973,043 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc2ccccc2[nH]c1=O | Nc1nc2c(s1)CCCC2 | O=C(N[Dy])[C@H](CCC1CCCCC1)Nc1nc(NCc2cc3ccccc3[nH]c2=O)nc(Nc2nc3c(s2)CCCC3)n1 | HSA | 1 |
248,437,745 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | COc1cc(F)ccc1N | COc1cc(F)ccc1Nc1nc(NCC(C)(C)CCC#N)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | sEH | 1 |
17,961,972 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1cc(N)ccc1=O | Cc1[nH][nH]c(=O)c1CCN | Cc1[nH][nH]c(=O)c1CCNc1nc(Nc2ccc(=O)n(C)c2)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
83,095,553 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ncc(N)cc1C(F)(F)F | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cnc(OC)c(C(F)(F)F)c3)n2)n[nH]1 | sEH | 1 |
114,206,079 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1F | NCc1ccccc1N1CCOCC1 | O=C(N[Dy])[C@@H](Nc1nc(NCc2ccccc2N2CCOCC2)nc(Nc2ccc(F)c(Cl)c2F)n1)C1CCCCC1 | BRD4 | 1 |
123,165,809 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)c1c(Cl)cccc1Cl | N#Cc1ccc(N)cc1 | CC(CNc1nc(Nc2ccc(C#N)cc2)nc(N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1)c1c(Cl)cccc1Cl | sEH | 1 |
127,605,036 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1ncccc1CN.Cl.Cl | Cl.Nc1ccc(O)cc1Cl | CN(C)c1ncccc1CNc1nc(Nc2ccc(O)cc2Cl)nc(N[C@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | BRD4 | 1 |
81,744,587 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1nnc(CN)s1.Cl | Cc1ccc(CN)n1C | Cc1ccc(CNc2nc(NCc3nnc(C(C)(C)C)s3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n1C | sEH | 1 |
25,822,139 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | NCCC1CSC1 | Nc1c(O)ncnc1O | CN(c1nc(NCCC2CSC2)nc(Nc2c(O)ncnc2O)n1)[C@@H](CC1CCCCC1)C(=O)N[Dy] | sEH | 1 |
275,016,427 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Cl.Cl.NCC=Cc1cccnc1 | COc1cccc(N)n1 | COc1cccc(Nc2nc(NCC=Cc3cccnc3)nc(N[C@@H](CC(=O)N[Dy])c3cccc(Cl)c3Cl)n2)n1 | HSA | 1 |
293,626,733 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC12CC3CC(CC(C3)C1)C2 | N#Cc1ccc(N)cc1 | N#Cc1ccc(Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(N3Cc4ccccc4C[C@@H]3C(=O)N[Dy])n2)cc1 | sEH | 1 |
18,684,867 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CNC(=O)COCCN.Cl | COc1cc(CN)sn1.Cl.Cl | CNC(=O)COCCNc1nc(NCc2cc(OC)ns2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | BRD4 | 1 |
83,225,183 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1csc(N)n1 | Cc1cc(N)n[nH]1 | Cc1csc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cc(C)[nH]n3)n2)n1 | sEH | 1 |
81,991,673 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1-c1nnc(N)s1 | CN(C)C(CN)c1ccco1 | COc1ccccc1-c1nnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC(c3ccco3)N(C)C)n2)s1 | sEH | 1 |
197,591,110 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | Cl.NCc1cc(Br)no1 | Cc1ccc(Nc2nc(NCc3cc(Br)no3)nc(Nc3ccc(Cl)c(C(=O)N[Dy])c3)n2)cc1Br | HSA | 1 |
217,923,111 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | CCn1nccc1CN | CCn1nccc1CNc1nc(Nc2ccc(C(C)(C)C#N)cc2)nc(Nc2ccnc(C(=O)N[Dy])c2)n1 | BRD4 | 1 |
43,844,199 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)cc1OC | NCc1ccc(NC(=O)c2ccco2)cc1 | COc1ccc(Nc2nc(NCc3ccc(NC(=O)c4ccco4)cc3)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc3ccccc3)n2)cc1OC | BRD4 | 1 |
82,894,445 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCN1C(=O)C[C@H](CN)[C@H]1c1ccncc1 | Cc1cscc1CN | CCN1C(=O)C[C@H](CNc2nc(NCc3cscc3C)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)[C@H]1c1ccncc1 | sEH | 1 |
27,743,078 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cl.NCc1cncc(F)c1 | COC(=O)c1sccc1N | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCc3cncc(F)c3)nc(Nc3ccsc3C(=O)OC)n2)c1 | sEH | 1 |
82,463,321 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1CCCCC(F)(F)C1 | NCC1CC2(CC2)CO1 | O=C(N[Dy])C1CCC(CNc2nc(NCC3CCCCC(F)(F)C3)nc(NCC3CC4(CC4)CO3)n2)CC1 | sEH | 1 |
83,871,986 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Cl | Nc1ncnc2[nH]cnc12 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3nccnc3Cl)nc(Nc3ncnc4[nH]cnc34)n2)CC1 | sEH | 1 |
82,142,609 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1Cl | Cl.NCc1noc2ccc(F)cc12 | Cc1nc(Nc2nc(NCc3noc4ccc(F)cc34)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)ccc1Cl | sEH | 1 |
74,593,796 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COC1(CN)CCC1 | COC1(CNc2nc(NCc3cncc(F)c3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)CCC1 | sEH | 1 |
59,685,396 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | NCc1nc2ccccc2s1 | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2nc3ccccc3s2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1 | BRD4 | 1 |
18,391,631 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)COC2=O | Cl.NCC12CC3CC(CC(C3)C1)C2 | CC(C)CC(Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2ccc3c(c2)COC3=O)n1)C(=O)N[Dy] | sEH | 1 |
38,220,250 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCC#CCN | Nc1nc2ccc(Cl)cc2o1 | CCC#CCNc1nc(Nc2nc3ccc(Cl)cc3o2)nc(Nc2c(OC)cccc2C(=O)N[Dy])n1 | HSA | 1 |
249,273,636 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.Cl.NCC1CCN(C(N)=O)C1 | NC(=O)N1CCC(CNc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)C1 | BRD4 | 1 |
56,338,616 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCCN1CC2CCC1C2 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCCN3CC4CCC3C4)nc(NCc3ccc4[nH]c(C)cc4c3)n2)cc1 | sEH | 1 |
83,824,421 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | Cl.NCCCOc1cccc(F)c1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCCOc3cccc(F)c3)nc(Nc3nc(-c4ccc(F)cc4)cs3)n2)CC1 | sEH | 1 |
82,111,313 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(NCCCOc2cccc(C)c2C)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
122,957,186 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(F)c1 | Cc1cscc1CN | Cc1cscc1CNc1nc(Nc2ccc([N+](=O)[O-])c(F)c2)nc(N[C@H](Cc2ccc(Cl)cc2)C(=O)N[Dy])n1 | sEH | 1 |
81,823,028 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | NCc1cnns1 | CCOC(=O)c1ncccc1Nc1nc(NCc2cnns2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
221,257,531 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | Cl.Cl.NCc1cncc(F)c1 | CCC(CC)(CNc1nc(NCc2cncc(F)c2)nc(Nc2cnccc2C(=O)N[Dy])n1)OC | HSA | 1 |
73,180,089 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1C | NCc1ccc(C(=O)N2CCCC2)cc1 | COC(=O)c1ccc(Nc2nc(NCc3ccc(C(=O)N4CCCC4)cc3)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)cc1C | BRD4 | 1 |
212,959,912 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1nc(Cl)c2cc[nH]c2n1 | O=C(N[Dy])c1c(F)cccc1Nc1nc(NCc2cncc(F)c2)nc(Nc2nc(Cl)c3cc[nH]c3n2)n1 | HSA | 1 |
129,454,499 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(N[C@H]3C=C[C@@H](C(=O)N[Dy])C3)n2)c1 | sEH | 1 |
15,760,978 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Cl.Cl.NCc1cncc(F)c1 | Nc1cc(Cl)nnc1Cl | CC(C)(C)OC(=O)N1C[C@@H](Nc2nc(NCc3cncc(F)c3)nc(Nc3cc(Cl)nnc3Cl)n2)[C@H](C(=O)N[Dy])C1 | HSA | 1 |
187,930,743 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.NC1CCC(=O)CC1 | Cl.Cl.NCc1nc2c(s1)CCC2 | O=C1CCC(Nc2nc(NCc3nc4c(s3)CCC4)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)CC1 | BRD4 | 1 |
72,734,592 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Nc1ccc(F)c(Cl)c1 | NC(=O)C1CCN(c2ncccc2CNc2nc(Nc3ccc(F)c(Cl)c3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)CC1 | BRD4 | 1 |
255,407,962 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.Cl.NCC=Cc1cccnc1 | Nc1cncnc1 | O=C(C[C@@H](Nc1nc(NCC=Cc2cccnc2)nc(Nc2cncnc2)n1)c1ccc(Br)cc1)N[Dy] | HSA | 1 |
81,797,564 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCC#CCN | Cl.Nc1cc(O)ccn1 | CCC#CCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(O)ccn2)n1 | sEH | 1 |
64,149,532 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ccc2c(c1)CNCC2 | Cl.Cl.NCC=Cc1cccnc1 | N#Cc1ccc(C[C@@H](CC(=O)N[Dy])Nc2nc(NCC=Cc3cccnc3)nc(Nc3ccc4c(c3)CNCC4)n2)cc1 | HSA | 1 |
66,693,675 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COc1c(F)ccc(F)c1CN.Cl | NCc1ccc(CN2CCCC2=O)cc1 | COc1c(F)ccc(F)c1CNc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(N[C@@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1 | BRD4 | 1 |
191,084,563 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)nc1N | Cl.NCc1nnc2ncccn12 | Cc1cnc(Cl)nc1Nc1nc(NCc2nnc3ncccn23)nc(Nc2ccc(C(=O)N[Dy])cc2F)n1 | HSA | 1 |
200,643,912 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | COc1cc(CN)sn1.Cl.Cl | COC(=O)c1cc(Nc2nc(NCc3cc(OC)ns3)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)ccc1F | BRD4 | 1 |
147,952,538 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(Nc2c(Cl)cccc2C(=O)N[Dy])nc(Nc2cc3cccnc3c3ncccc23)n1 | sEH | 1 |
167,114,595 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1cnc(Nc2nc(Nc3cc(C(=O)N[Dy])ccc3Cl)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)cn1 | BRD4 | 1 |
148,794,571 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnc2sccc2c1=O | Nc1cn[nH]c1 | O=C(N[Dy])c1cc(Br)cc(F)c1Nc1nc(NCCn2cnc3sccc3c2=O)nc(Nc2cn[nH]c2)n1 | HSA | 1 |
16,489,251 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN1CC(CCN)CC1=O | Nc1nc2cc(Br)ccn2n1 | CN1CC(CCNc2nc(Nc3nc4cc(Br)ccn4n3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)CC1=O | BRD4 | 1 |
73,183,848 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | Nc1ccc2c(c1)CNC2=O | COC(=O)c1ccc(Nc2nc(Nc3ccc4c(c3)CNC4=O)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
202,939,380 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | NCc1ccc(CN2CCCC2=O)cc1 | COc1cncc(Nc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(Nc3ccc(I)cc3C(=O)N[Dy])n2)n1 | BRD4 | 1 |
83,709,965 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3nc4c(F)c(F)ccc4[nH]3)nc(Nc3ccc(F)cn3)n2)CC1 | sEH | 1 |
140,353,530 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(C(F)(F)F)c1 | Cl.Cl.NCc1nc2c(s1)CCC2 | O=C(O)c1cccc(C(=O)N[Dy])c1Nc1nc(NCc2nc3c(s2)CCC3)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1 | BRD4 | 1 |
123,466,770 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | NCc1cccnc1N1CCC(C(N)=O)CC1 | Cc1cc(Nc2nc(NCc3cccnc3N3CCC(C(N)=O)CC3)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)ccc1Cl | BRD4 | 1 |
74,241,012 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | CC(C)NC(=O)NCCN.Cl.Cl | CC(C)NC(=O)NCCNc1nc(Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
259,460,841 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | CNC(=O)c1ccc(N)cc1F | NCc1ccc(C(=O)N2CCCC2)cc1 | CNC(=O)c1ccc(Nc2nc(NCc3ccc(C(=O)N4CCCC4)cc3)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)cc1F | BRD4 | 1 |
265,796,339 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cc1[N+](=O)[O-] | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(C[C@H](Cc1ccc(Br)cc1)Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2ncc(F)cc2[N+](=O)[O-])n1)N[Dy] | sEH | 1 |
82,724,255 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | Nc1ccc(F)cc1CO | O=C(N[Dy])C1CCC(CNc2nc(Nc3cnc(Br)cn3)nc(Nc3ccc(F)cc3CO)n2)CC1 | sEH | 1 |
188,365,228 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | Cc1nccn1-c1ncccc1CN | Cc1nccn1-c1ncccc1CNc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2ccc3ncoc3c2)n1 | HSA | 1 |
192,258,302 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | CS(=O)(=O)Nc1ccc(-c2csc(Nc3nc(NCc4cncc(F)c4)nc(Nc4ccc(C(=O)N[Dy])cc4O)n3)n2)cc1 | sEH | 1 |
227,536,440 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)c(F)c1 | Nc1nc2ccccc2s1 | O=C(N[Dy])c1ccc2nc(Nc3nc(Nc4ccc(N5CCOCC5)c(F)c4)nc(Nc4nc5ccccc5s4)n3)sc2c1 | BRD4 | 1 |
102,193,959 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COc1cccc(N)c1F | COc1cccc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)c1F | BRD4 | 1 |
212,318,766 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | NCCOc1cccnc1 | O=C1NCc2cc(Nc3nc(NCCOc4cccnc4)nc(Nc4cccc(Cl)c4C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
279,619,453 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccnc1N | Nc1ccc2nccn2c1 | N#Cc1cccnc1Nc1nc(Nc2ccc3nccn3c2)nc(N2CCCC[C@H]2C(=O)N[Dy])n1 | HSA | 1 |
82,851,782 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | COc1ncccc1N | COc1ncccc1Nc1nc(NCC(C)S(=O)(=O)N2CCN(c3ccccc3)CC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
102,549,408 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1ncccc1CN.Cl.Cl | Nc1ccc2c(c1)CNC2=O | CN(C)c1ncccc1CNc1nc(Nc2ccc3c(c2)CNC3=O)nc(N[C@@H](Cc2ccccc2F)C(=O)N[Dy])n1 | BRD4 | 1 |
126,048,740 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | COc1c(N)ncnc1Cl | COc1c(Cl)ncnc1Nc1nc(NCCC2CSC2)nc(N[C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1 | sEH | 1 |
44,572,206 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2ncccc12 | Cc1sc(CN)nc1C(C)C | Cc1sc(CNc2nc(Nc3cccc4ncccc34)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc3ccccc3)n2)nc1C(C)C | BRD4 | 1 |
188,260,056 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | O=C(N[Dy])c1ccc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(Nc3cc(F)c(F)cc3[N+](=O)[O-])n2)cc1 | BRD4 | 1 |
167,366,592 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3ccc(O)cc3Cl)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)ccc1=O | BRD4 | 1 |
17,938,972 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | Cc1cc(CN)c(C)s1 | Cc1cc(CNc2nc(NCc3cncc(F)c3)nc(NC(CC(C)C)C(=O)N[Dy])n2)c(C)s1 | HSA | 1 |
82,413,074 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1F | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(F)c(C#N)c3)n2)cc1C(F)(F)F | sEH | 1 |
44,518,274 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)n1)C(=O)N[Dy] | sEH | 1 |
69,370,241 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCC1(CO)CC2C=CC1C2 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | CC(CNc1nc(NCC2(CO)CC3C=CC2C3)nc(N[C@@H](CC(=O)N[Dy])c2ccc(C#N)cc2)n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
87,916,923 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1OCCc2ccccc21 | Cc1ccc(C)c(CN)n1 | Cc1ccc(C)c(CNc2nc(NCCC3OCCc4ccccc43)nc(N[C@@H](C/C=C/c3ccccc3)C(=O)N[Dy])n2)n1 | BRD4 | 1 |
81,790,673 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1CC(CN)C(C)O1 | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2CC(C)OC2C)n1 | sEH | 1 |
82,336,763 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1ccno1 | NCc1nc2c(s1)CCCCC2 | O=C(N[Dy])C1CCC(CNc2nc(NCCc3ccno3)nc(NCc3nc4c(s3)CCCCC4)n2)CC1 | sEH | 1 |
248,072,393 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cl.Cl.NCc1cncc(F)c1 | O=C(C[C@@H](Cc1ccc(Cl)cc1Cl)Nc1nc(NCCC2CSC2)nc(NCc2cncc(F)c2)n1)N[Dy] | sEH | 1 |
274,411,425 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Nc1ccc2c(c1)CCC2=O | N#Cc1cnc2c(C#N)cnn2c1N | N#Cc1cnc2c(C#N)cnn2c1Nc1nc(Nc2ccc3c(c2)CCC3=O)nc(N[C@@H](CC(=O)N[Dy])c2ccc(F)cc2)n1 | BRD4 | 1 |
82,728,323 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)nc1 | Cl.Cl.NCC#Cc1cccnc1 | O=C(N[Dy])C1CCC(CNc2nc(NCC#Cc3cccnc3)nc(Nc3cnc(Cl)nc3)n2)CC1 | sEH | 1 |
81,904,679 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nc(Cl)c(Cl)nc1N | C=CCOCCCN | C=CCOCCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc(Cl)c(Cl)nc2C(=O)OC)n1 | sEH | 1 |
18,090,711 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cocn1 | NCCCc1cc(=O)[nH][nH]1 | CC(C)CC(Nc1nc(NCCCc2cc(=O)[nH][nH]2)nc(NCc2cocn2)n1)C(=O)N[Dy] | BRD4 | 1 |
83,494,061 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)cccc1F | Cl.Cl.NCCc1nccn1C(F)F | N#Cc1c(F)cccc1Nc1nc(NCCc2nccn2C(F)F)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
181,507,891 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cc1nn(CCN)c(C)c1Cl | Cc1nn(CCNc2nc(NCc3cnc4n3CCOC4)nc(Nc3ccc(Br)cc3C(=O)N[Dy])n2)c(C)c1Cl | HSA | 1 |
82,328,525 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOc1ccc(F)c(F)c1 | Nc1ccc(F)c([N+](=O)[O-])c1 | O=C(N[Dy])C1CCC(CNc2nc(NCCOc3ccc(F)c(F)c3)nc(Nc3ccc(F)c([N+](=O)[O-])c3)n2)CC1 | sEH | 1 |
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