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 |
|---|---|---|---|---|---|---|
205,238,643 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(N)c1 | Cc1cc(N)ncc1[N+](=O)[O-] | Cc1ccnc(Nc2nc(Nc3cc(C)c([N+](=O)[O-])cn3)nc(Nc3ccc([N+](=O)[O-])cc3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
148,367,552 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(C)(CCN)OC | Cl.Cl.NCCNC(=O)c1cnccn1 | COC(C)(CCNc1nc(NCCNC(=O)c2cnccn2)nc(Nc2c(F)cc(Br)cc2C(=O)N[Dy])n1)OC | sEH | 0 |
223,911,509 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC2(CCC2)C1O | C=CCOCCCN | C=CCOCCCNc1nc(NCC2CCCC3(CCC3)C2O)nc(Nc2nc(C(F)(F)F)c(C(=O)N[Dy])s2)n1 | sEH | 0 |
105,809,806 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)C1(CN)CCSC1 | NCCS(=O)Cc1ccccc1 | CN(C)C1(CNc2nc(NCCS(=O)Cc3ccccc3)nc(N[C@@H](Cc3cccs3)C(=O)N[Dy])n2)CCSC1 | HSA | 0 |
23,194,531 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)CCCCN | Cc1ccc(CN)c(Cl)n1 | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCCCCS(C)=O)nc(NCc2ccc(C)nc2Cl)n1 | HSA | 0 |
52,766,850 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | N#Cc1nc[nH]c1N | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCC=Cc2cccnc2)nc(Nc2[nH]cnc2C#N)n1 | BRD4 | 0 |
261,218,707 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Nc1c2c(cc3c1CCC3)CCC2 | C[Si](C)(C)C#Cc1ccc(N)cn1 | C[Si](C)(C)C#Cc1ccc(Nc2nc(Nc3c4c(cc5c3CCC5)CCC4)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)cn1 | HSA | 0 |
146,309,443 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | NCCC(O)C1CCCC1 | CSc1ccc(CNc2nc(NCCC(O)C3CCCC3)nc(Nc3c(Cl)cc(F)cc3C(=O)N[Dy])n2)cc1C#N | HSA | 0 |
268,190,189 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cs1 | Nc1ccc2nccnc2c1 | COC(=O)c1cc(Nc2nc(Nc3ccc4nccnc4c3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)cs1 | sEH | 0 |
75,113,568 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)cc2)cs1 | Cc1cccc(CCCN)n1 | Cc1cccc(CCCNc2nc(Nc3nc(-c4ccc(Cl)cc4)cs3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)n1 | BRD4 | 0 |
9,226,292 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cnsc1 | Cl.NCCc1cc(Br)c(Br)s1 | C=CC[C@@H](Nc1nc(NCCc2cc(Br)c(Br)s2)nc(NCc2cnsc2)n1)C(=O)N[Dy] | sEH | 0 |
189,430,955 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(=O)CCC2 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(Nc2ccc3c(c2)C(=O)CCC3)nc(Nc2ccc(C(=O)N[Dy])cc2C(F)(F)F)n1 | sEH | 0 |
9,207,815 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cc2n(n1)CCCO2 | COc1c(F)cc(N)cc1F | C=CC[C@@H](Nc1nc(NCc2cc3n(n2)CCCO3)nc(Nc2cc(F)c(OC)c(F)c2)n1)C(=O)N[Dy] | sEH | 0 |
167,834,331 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Nc1cc(F)cc(F)c1[N+](=O)[O-] | CC(CNc1nc(Nc2cc(Cl)cc(C(=O)N[Dy])c2)nc(Nc2cc(F)cc(F)c2[N+](=O)[O-])n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | BRD4 | 0 |
109,535,774 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Cn1ccnc1Cn1c(CCCNc2nc(NCCCCN3C(=O)c4ccccc4C3=O)nc(N[C@@H](Cc3cscn3)C(=O)N[Dy])n2)nc2c1CCCC2 | sEH | 0 |
287,083,987 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCCCC1 | NCCC(=O)N1CCN(c2ccccn2)CC1 | O=C(N[Dy])[C@@H]1Cc2ccccc2N1c1nc(NCCC(=O)N2CCN(c3ccccn3)CC2)nc(NCC2(F)CCCCC2)n1 | HSA | 0 |
50,543,720 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)s1 | NCC1CSCCN1Cc1ccccc1 | Cc1cnc(Nc2nc(NCC3CSCCN3Cc3ccccc3)nc(Nc3ccc(C(=O)N[Dy])cc3C)n2)s1 | sEH | 0 |
195,308,290 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)cn1 | Cl.NCCNC(=O)c1ccno1 | COc1cnc(Nc2nc(NCCNC(=O)c3ccno3)nc(Nc3ccc(C(=O)N[Dy])nc3)n2)cn1 | HSA | 0 |
254,008,205 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | Nc1cc(CO)ccn1 | CN1CCO[C@@H](CNc2nc(Nc3cc(CO)ccn3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccs3)n2)[C@@H]1c1cnn(C)c1 | sEH | 0 |
202,173,705 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOCC(F)F | Cn1nccc1N | Cn1nccc1Nc1nc(NCCOCC(F)F)nc(Nc2ccc(F)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
286,074,916 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnnn1 | NCc1ccsc1Br | O=C(N[Dy])[C@@H]1Cc2ccccc2CN1c1nc(NCCn2cnnn2)nc(NCc2ccsc2Br)n1 | HSA | 0 |
277,996,692 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COC(=O)c1cc(N)cs1 | Nc1nc(=O)[nH]cc1Br | COC(=O)c1cc(Nc2nc(Nc3ccc(CC(=O)N[Dy])cc3)nc(Nc3nc(=O)[nH]cc3Br)n2)cs1 | BRD4 | 0 |
104,477,878 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCCC2)c1 | Cc1cscc1CN | Cc1cscc1CNc1nc(Nc2cccc(N3CCCC3)c2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | HSA | 0 |
97,490,939 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | Cc1cc(CN)cc(Cl)n1.Cl.Cl | Cc1cc(CNc2nc(NCc3nnn(C)c3C(F)F)nc(N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)cc(Cl)n1 | sEH | 0 |
152,884,584 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | Cl.Cl.NCc1nccn1-c1ccccc1 | Cc1cc(Nc2nc(NCc3nccn3-c3ccccc3)nc(Nc3c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c3I)n2)ccc1Cl | BRD4 | 0 |
121,605,706 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | O=C(N[Dy])[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCC2CC(=O)N(Cc3ccccc3)C2)nc(Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)n1 | HSA | 0 |
221,680,953 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | Cc1cc(CN)c(C)s1 | Cc1cc(CNc2nc(NCc3nc4cnccc4s3)nc(Nc3cnccc3C(=O)N[Dy])n2)c(C)s1 | BRD4 | 0 |
70,266,878 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.N#Cc1ccc(CN)nc1 | Nc1c2ccccc2nc2ccccc12 | N#Cc1ccc(CNc2nc(Nc3c4ccccc4nc4ccccc34)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(C#N)c3)n2)nc1 | sEH | 0 |
101,574,868 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | CN1CCN(Cc2cccc(N)c2)CC1 | COc1ccc(CNc2nc(Nc3cccc(CN4CCN(C)CC4)c3)nc(N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)c(C)c1OC | HSA | 0 |
233,639,365 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cl.Cl.NCc1cc2n(n1)CCCO2 | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(NCc2cc3n(n2)CCCO3)nc(N2CCC(C(=O)N[Dy])C2)n1 | HSA | 0 |
185,145,289 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | Cl.Cl.NCCNC(=O)c1cnccn1 | O=C(NCCNc1nc(Nc2ccc(C(=O)N[Dy])c(Cl)c2)nc(Nc2cncc(Cl)n2)n1)c1cnccn1 | HSA | 0 |
2,143,836 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ncc(Cl)cc1Cl | Cc1ccc(N)c(CO)c1 | C#CC[C@@H](Nc1nc(Nc2ccc(C)cc2CO)nc(Nc2ncc(Cl)cc2Cl)n1)C(=O)N[Dy] | BRD4 | 0 |
99,544,673 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3nc(-c4ccccc4C)cs3)nc(N[C@@H](Cc3ccc(F)cc3F)C(=O)N[Dy])n2)sc1Br | sEH | 0 |
136,322,471 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | CN(CC(F)(F)F)C(=O)CN.Cl | Cc1nc(CN)oc1C.Cl.Cl | Cc1nc(CNc2nc(NCC(=O)N(C)CC(F)(F)F)nc(Nc3c(C(=O)N[Dy])cc(Cl)c(Br)c3F)n2)oc1C | sEH | 0 |
88,882,930 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc2ccccc2[nH]c1=O | NCCS(=O)Cc1ccccc1 | O=C(N[Dy])[C@H](CC1CC1)Nc1nc(NCCS(=O)Cc2ccccc2)nc(NCc2cc3ccccc3[nH]c2=O)n1 | HSA | 0 |
289,725,079 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccncn1 | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | O=C(N[Dy])[C@H]1CCCCN1c1nc(NCC(O)c2ccc(Cl)s2)nc(Nc2ccncn2)n1 | HSA | 0 |
148,379,875 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCOC1.Cl | Cc1cc(N)n(C(C)C)n1 | COC1(CNc2nc(Nc3c(F)cc(Br)cc3C(=O)N[Dy])nc(Nc3cc(C)nn3C(C)C)n2)CCOC1 | HSA | 0 |
240,537,072 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccc1F | Nc1ccnc(Cl)n1 | O=C(CNc1nc(Nc2ccnc(Cl)n2)nc(Nc2cc(Cl)ccc2F)n1)N[Dy] | BRD4 | 0 |
206,291,788 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | COc1cncc(N)c1 | COc1cncc(Nc2nc(Nc3ccc4cc(C(=O)N[Dy])ccc4c3)nc(Nc3cc(C)no3)n2)c1 | HSA | 0 |
231,816,418 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(C(F)(F)F)cnc1Cl | Nc1ccc2nsnc2c1 | O=C(N[Dy])c1cnc(Nc2nc(Nc3ccc4nsnc4c3)nc(Nc3cc(C(F)(F)F)cnc3Cl)n2)s1 | HSA | 0 |
121,311,068 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | CC1CC(CN)C(C)O1 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCNc3nc(NCC4CC(C)OC4C)nc(N[C@H](Cc4ccc(Cl)c(Cl)c4)C(=O)N[Dy])n3)n2)cc1 | sEH | 0 |
169,493,345 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | Nc1noc2ccc(F)cc12 | O=C(N[Dy])c1ccc(Cl)cc1Nc1nc(NCCc2c[nH]c3cc(Cl)ccc23)nc(Nc2noc3ccc(F)cc23)n1 | sEH | 0 |
279,350,432 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Cc1nnc(CCCNc2nc(NCCCc3nc4c(n3Cc3nccn3C)CCCC4)nc(N3CCCC[C@H]3C(=O)N[Dy])n2)s1 | sEH | 0 |
21,391,367 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cn1cncc1C(CN)N1CCCC1 | Nc1nccc(=O)[nH]1 | CCCCC(Nc1nc(NCC(c2cncn2C)N2CCCC2)nc(Nc2nccc(=O)[nH]2)n1)C(=O)N[Dy] | sEH | 0 |
213,365,978 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | Cc1cc(N)nn1C | Cc1cc(Nc2nc(Nc3ccc(F)cn3)nc(Nc3cccc(F)c3C(=O)N[Dy])n2)nn1C | sEH | 0 |
109,464,748 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | Cn1cc(N)cn1 | Cn1cc(Nc2nc(NCc3nnc(C4CCOC4)[nH]3)nc(N[C@@H](Cc3cscn3)C(=O)N[Dy])n2)cn1 | HSA | 0 |
281,821,957 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(N2CCOCC2)CC1 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Cn1nccc1CN1C[C@@H](F)C[C@H]1CNc1nc(NCC2(N3CCOCC3)CC2)nc(N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[Dy])n1 | HSA | 0 |
68,674,744 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CC(C)(C)c1nnc(CN)s1.Cl | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCc2nnc(C(C)(C)C)s2)nc(N[C@@H](CC(=O)N[Dy])c2ccc(C#N)cc2)n1 | HSA | 0 |
214,905,819 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(OC)c(N)c1 | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | COc1ccc(OC)c(Nc2nc(Nc3nc4c(s3)CN(C(=O)OCc3ccccc3)CC4)nc(Nc3cccc([N+](=O)[O-])c3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
122,925,134 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1CO | Cl.Cl.NCCCN1CCNC(=O)C1 | O=C1CN(CCCNc2nc(Nc3ccc(F)cc3CO)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)CCN1 | sEH | 0 |
164,939,350 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(CN)ccc1C(C)O.Cl.Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4ccc(C(C)O)c(C)n4)nc(Nc4cc(C(=O)N[Dy])ccc4C(=O)O)n3)ccc2[nH]1 | HSA | 0 |
39,514,084 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | COc1cncc(N)c1 | Cc1cc(Cl)ncc1N | COc1cncc(Nc2nc(Nc3cnc(Cl)cc3C)nc(Nc3cccc(OC)c3C(=O)N[Dy])n2)c1 | HSA | 0 |
220,007,227 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)nc1 | CCOC(=O)c1cccnc1N | CCOC(=O)c1cccnc1Nc1nc(Nc2cnc(Cl)nc2)nc(Nc2cnc(Cl)cc2C(=O)N[Dy])n1 | HSA | 0 |
245,868,877 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCCC1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(C[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCC2(O)CCCC2)nc(NCC23CC4CC(CC(C4)C2)C3)n1)N[Dy] | HSA | 0 |
195,831,994 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc2c1OCO2 | CC(CN)c1c(Cl)cccc1Cl | CC(CNc1nc(NCc2cccc3c2OCO3)nc(Nc2ccc(C(=O)N[Dy])nc2)n1)c1c(Cl)cccc1Cl | HSA | 0 |
97,450,535 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc2n(n1)CCCO2 | CCN1CCN(Cc2ccc(N)nc2)CC1 | CCN1CCN(Cc2ccc(Nc3nc(NCc4cc5n(n4)CCCO5)nc(N[C@@H](Cc4ccc(F)c(F)c4)C(=O)N[Dy])n3)nc2)CC1 | sEH | 0 |
121,029,918 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | COC(=O)Cc1nc(N)sc1C | CCOC(=O)c1cnc(Nc2nc(Nc3nc(CC(=O)OC)c(C)s3)nc(N[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
167,849,519 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(Nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)n2)nc1C | sEH | 0 |
81,770,751 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(F)(F)CN.Cl | COCOCCCN | COCOCCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC(C)(F)F)n1 | BRD4 | 0 |
221,244,069 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(F)CCN(CCN)C1.Cl.Cl | NCc1ccc(Oc2cccnc2)c(F)c1 | CC1(F)CCN(CCNc2nc(NCc3ccc(Oc4cccnc4)c(F)c3)nc(Nc3cnccc3C(=O)N[Dy])n2)C1 | BRD4 | 0 |
65,239,812 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ccc2c(c1)CNCC2 | N#Cc1cc(N)ccc1Cl | N#Cc1ccc(C[C@@H](Nc2nc(Nc3ccc(Cl)c(C#N)c3)nc(Nc3ccc4c(c3)CNCC4)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
289,019,360 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | Cl.NCc1cc(C(F)(F)F)co1 | CS(=O)(=O)NC1CCCC1CNc1nc(NCc2cc(C(F)(F)F)co2)nc(N2CCCC[C@@H]2C(=O)N[Dy])n1 | sEH | 0 |
172,849,715 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccccc1N | Cc1cnc(CN)s1 | Cc1cnc(CNc2nc(Nc3ccccc3C#N)nc(Nc3cc(F)c(Br)cc3C(=O)N[Dy])n2)s1 | sEH | 0 |
180,161,291 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | N#Cc1cnc2c(C#N)cnn2c1N | Cc1ccc(O)c(CNc2nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)nc(Nc3c(C#N)cnc4c(C#N)cnn34)n2)n1 | sEH | 0 |
107,968,133 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(CN)CN(C)C | Cl.Cl.Cn1cncc1CN | CCOC(CNc1nc(NCc2cncn2C)nc(N[C@@H](Cc2csc3ccccc23)C(=O)N[Dy])n1)CN(C)C | sEH | 0 |
4,289,364 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cn1 | CCOC(=O)c1nonc1N | C#CC[C@H](CC(=O)N[Dy])Nc1nc(Nc2cnc(Cl)cn2)nc(Nc2nonc2C(=O)OCC)n1 | BRD4 | 0 |
184,605,251 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cc(C2CC2)nn1 | Nc1nc2cc(Br)ccn2n1 | O=C(N[Dy])c1ccc(Nc2nc(NCCn3cc(C4CC4)nn3)nc(Nc3nc4cc(Br)ccn4n3)n2)cc1Cl | sEH | 0 |
19,197,143 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Nc1cc(O)ccn1 | COc1c(N)ncnc1Cl | COc1c(Cl)ncnc1Nc1nc(Nc2cc(O)ccn2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | sEH | 0 |
73,276,961 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)c1F | Cc1cnc(CN)o1.Cl | COc1cccc(Nc2nc(NCc3ncc(C)o3)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)c1F | sEH | 0 |
24,957,475 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | Cc1cc(N)cnc1Br | CCc1cccc(Nc2nc(Nc3cnc(Br)c(C)c3)nc(Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)n2)c1C(=O)N[Dy] | HSA | 0 |
280,174,298 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Nc1cc(Cl)c(F)c(Cl)c1 | COC(=O)c1cc(Nc2nc(Nc3cc(Cl)c(F)c(Cl)c3)nc(N3CCC[C@H]3C(=O)N[Dy])n2)ccc1F | sEH | 0 |
28,477,700 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(CCN)CC1 | CCSCCN.Cl | CCSCCNc1nc(NCCN2CCN(C)CC2)nc(Nc2c(C(=O)N[Dy])ccc(F)c2OC)n1 | sEH | 0 |
183,618,991 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC2(CCC2)CO1 | Cc1nc(CN)ccc1C(C)O.Cl.Cl | Cc1nc(CNc2nc(NCCC3CC4(CCC4)CO3)nc(Nc3ccc(C(=O)N[Dy])c(C(F)(F)F)c3)n2)ccc1C(C)O | HSA | 0 |
218,358,324 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC(=O)Nc1nccs1 | Cl.NCCNC(=O)c1ccccc1F | O=C(CNc1nc(NCCNC(=O)c2ccccc2F)nc(Nc2ccnc(C(=O)N[Dy])c2)n1)Nc1nccs1 | BRD4 | 0 |
255,792,445 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1cc(Cl)ccn1 | Cc1c(N)cccc1Br | Cc1c(Br)cccc1Nc1nc(Nc2cc(Cl)ccn2)nc(N[C@H](CC(=O)N[Dy])c2ccc(Br)cc2)n1 | HSA | 0 |
40,551,219 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c(Br)cn1 | Cl.NC1CCC(=O)CC1 | COc1cc(CNc2nc(Nc3c(C(=O)N[Dy])ccnc3OC)nc(NC3CCC(=O)CC3)n2)c(Br)cn1 | BRD4 | 0 |
108,161,787 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)Nc1cccc(N)c1 | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(Nc2cccc(NS(C)(=O)=O)c2)nc(N[C@@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | BRD4 | 0 |
195,057,782 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)C(=O)N1CCCC1 | NCc1c(Br)cncc1Br | CC(C)(CNc1nc(NCc2c(Br)cncc2Br)nc(Nc2ccc(C(=O)N[Dy])nc2)n1)C(=O)N1CCCC1 | sEH | 0 |
40,390,353 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1=CCN(CCN)CC1.Cl.Cl | Cc1ccc(S(C)(=O)=O)cc1N | COc1nccc(C(=O)N[Dy])c1Nc1nc(NCCN2CC=C(C)CC2)nc(Nc2cc(S(C)(=O)=O)ccc2C)n1 | BRD4 | 0 |
251,118,574 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | Nc1cc[nH]c(=O)c1 | O=C(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCC(=O)N2CCCO2)nc(Nc2cc[nH]c(=O)c2)n1)N[Dy] | HSA | 0 |
288,695,806 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1F | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | O=C(N[Dy])[C@H]1CC2CCCCC2N1c1nc(NC[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@H]23)nc(Nc2ncccc2F)n1 | HSA | 0 |
261,399,907 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Nc1cnc(Cl)cn1 | NCC1CN2CCN1CC2 | O=C(C[C@@H](Nc1nc(NCC2CN3CCN2CC3)nc(Nc2cnc(Cl)cn2)n1)c1cccs1)N[Dy] | HSA | 0 |
187,019,745 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cncnc1N | Cc1nn(C)c2ncc(CN)cc12.Cl | Cc1nn(C)c2ncc(CNc3nc(Nc4ccc(C(=O)N[Dy])c([N+](=O)[O-])c4)nc(Nc4ncncc4C#N)n3)cc12 | BRD4 | 0 |
12,023,246 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(CN)C(=O)N1CCCC1 | Cn1ncc2cc(N)ccc21 | Cn1ncc2cc(Nc3nc(NCC(C)(C)C(=O)N4CCCC4)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n3)ccc21 | sEH | 0 |
208,081,482 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Nc1nccs1 | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | O=C(N[Dy])c1cccc(-c2cccc(Nc3nc(NCC4(c5ccc(Cl)cc5Cl)CCCC4)nc(Nc4nccs4)n3)c2O)c1 | BRD4 | 0 |
251,695,583 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | Nc1cncnc1 | CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3cncnc3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)c1 | sEH | 0 |
182,081,135 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | COc1c(N)cccc1F | COc1c(F)cccc1Nc1nc(NCc2sc(N(C)C)nc2Cl)nc(Nc2ccc(C(=O)N[Dy])c(C(=O)O)c2)n1 | sEH | 0 |
56,542,587 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cccc(CN2CCCCC2)c1 | COc1cc(N)cc(OC)c1 | COc1cc(Nc2nc(Nc3cccc(CN4CCCCC4)c3)nc(NC(CC(=O)N[Dy])c3ccc(C)cc3)n2)cc(OC)c1 | BRD4 | 0 |
89,461,101 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCSC1CCC1(O)CN | NCc1nc2c(s1)CCCCC2 | CCSC1CCC1(O)CNc1nc(NCc2nc3c(s2)CCCCC3)nc(N[C@@H](CCC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 0 |
280,333,125 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)c(N)s1 | COc1cc2nc(Cl)nc(N)c2cc1OC | COc1cc2nc(Cl)nc(Nc3nc(Nc4sc(C)cc4C#N)nc(N4CCC[C@H]4C(=O)N[Dy])n3)c2cc1OC | BRD4 | 0 |
79,565,666 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)nc(NC3(C(=O)N[Dy])CCOCC3)n2)ccc1Cl | sEH | 0 |
99,022,744 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | Cn1cc(CN)cn1 | Cn1cc(CNc2nc(Nc3ccc4ncoc4c3)nc(N[C@@H](Cc3ccc(F)cc3)C(=O)N[Dy])n2)cn1 | HSA | 0 |
45,685,697 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)c(Cl)c1 | NCC1CS(=O)(=O)c2ccccc21 | C[C@@]1(C(=O)N[Dy])CCCN1c1nc(NCC2CS(=O)(=O)c3ccccc32)nc(Nc2cnc(Cl)c(Cl)c2)n1 | sEH | 0 |
114,611,431 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | COCOCCCN | Nc1ncnc(=O)[nH]1 | COCOCCCNc1nc(Nc2ncnc(=O)[nH]2)nc(N[C@H](C(=O)N[Dy])c2ccsc2)n1 | HSA | 0 |
235,786,256 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCC(=O)NCCN3CCOCC3)nc(N3Cc4ccccc4C3C(=O)N[Dy])n2)n1 | sEH | 0 |
133,566,468 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | NCCC(=O)NCc1ccncc1 | O=C(CCNc1nc(NCc2cnc3n2CCOC3)nc(Nc2c(Br)cc(C(=O)N[Dy])cc2Br)n1)NCc1ccncc1 | BRD4 | 0 |
214,207,865 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ncon1 | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(NCc2ncon2)nc(Nc2cccc(I)c2C(=O)N[Dy])n1 | sEH | 0 |
134,921,855 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | CCC1COCCN1CCN.Cl.Cl | CCC1COCCN1CCNc1nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)nc(Nc2c(Br)cc(F)cc2C(=O)N[Dy])n1 | sEH | 0 |
167,030,989 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)cnc1N | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | Cc1cc(C#N)cnc1Nc1nc(Nc2cc(C(=O)N[Dy])ccc2Cl)nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1 | HSA | 0 |
265,012,119 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | Cc1nnc(CCCN)s1.Cl | COc1ccc(O)c(Nc2nc(NCCCc3nnc(C)s3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)c1 | BRD4 | 0 |
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