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 |
|---|---|---|---|---|---|---|
176,414,375 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)n1 | Cn1nccc1N | Cn1nccc1Nc1nc(Nc2ccnc(Cl)n2)nc(Nc2cc(F)ccc2C(=O)N[Dy])n1 | sEH | 0 |
148,350,242 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | COc1c(N)ncnc1Cl | COC(=O)c1ccc(Nc2nc(Nc3ncnc(Cl)c3OC)nc(Nc3c(F)cc(Br)cc3C(=O)N[Dy])n2)cc1OC | sEH | 0 |
76,590,185 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | Nc1ccc2c(c1)CNC2=O | CSc1ccc(CNc2nc(Nc3ccc4c(c3)CNC4=O)nc(NC3(C(=O)N[Dy])CCC3)n2)cc1C#N | sEH | 0 |
122,484,991 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCNC(=O)C1 | Nc1nc2ccc(Cl)cc2s1 | O=C1CC(CNc2nc(Nc3nc4ccc(Cl)cc4s3)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)CCN1 | HSA | 0 |
254,602,676 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CCN(c2ccncc2)CC1 | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(NCC3CCN(c4ccncc4)CC3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccs3)n2)c1C | sEH | 0 |
214,121,298 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2NC1=O | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(NCC3Cc4ccccc4NC3=O)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)sc1C | BRD4 | 0 |
24,841,119 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1cc(N2CCCC2)ccn1 | COc1cc(CN)c(Br)cn1 | CCc1cccc(Nc2nc(NCc3cc(OC)ncc3Br)nc(Nc3cc(N4CCCC4)ccn3)n2)c1C(=O)N[Dy] | BRD4 | 0 |
149,767,661 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | O=C(N[Dy])c1cc(F)c(Nc2nc(NCc3nc(-c4ccncc4)no3)nc(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)n2)c(F)c1 | sEH | 0 |
292,452,771 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1nc(Cl)c2cn[nH]c2n1 | O=C(N[Dy])[C@H]1C[C@H](O)CN1c1nc(NCC=Cc2cccnc2)nc(Nc2nc(Cl)c3cn[nH]c3n2)n1 | BRD4 | 0 |
267,677,850 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(NCCC(=O)NC3CCCC3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)n[nH]1 | BRD4 | 0 |
153,205,084 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ncns1 | CS(=O)(=O)NC(=O)CCN.Cl | CS(=O)(=O)NC(=O)CCNc1nc(Nc2ncns2)nc(Nc2c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c2I)n1 | HSA | 0 |
259,309,366 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | C=CCSCCN | NCCC(=O)N1CCN(c2ccccn2)CC1 | C=CCSCCNc1nc(NCCC(=O)N2CCN(c3ccccn3)CC2)nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1 | HSA | 0 |
153,509,226 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2[nH]ccc12 | Cc1cc(=O)oc2cc(N)ccc12 | Cc1cc(=O)oc2cc(Nc3nc(Nc4c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c4I)nc(Nc4cccc5[nH]ccc45)n3)ccc12 | BRD4 | 0 |
87,786,523 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | Cn1c(=O)cc(N)[nH]c1=O | Cn1c(=O)cc(Nc2nc(NC[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)nc(N[C@@H](C/C=C/c3ccccc3)C(=O)N[Dy])n2)[nH]c1=O | HSA | 0 |
9,036,176 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CSCc1nnc(CN)[nH]1.Cl | COc1cc(C)c(N)cn1 | C=CC[C@@H](Nc1nc(NCc2nnc(CSC)[nH]2)nc(Nc2cnc(OC)cc2C)n1)C(=O)N[Dy] | sEH | 0 |
56,710,855 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CC(CN)S(C)=O | Nc1nc(=O)[nH]cc1Br | Cc1ccc(C[C@H](Nc2nc(NCC(C)S(C)=O)nc(Nc3nc(=O)[nH]cc3Br)n2)C(=O)N[Dy])cc1 | HSA | 0 |
97,602,785 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | Cc1ncc(N)cc1Br | Cc1ncc(Nc2nc(NCc3ccc(-c4c[nH]c(=O)[nH]c4=O)cc3)nc(N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)cc1Br | sEH | 0 |
234,067,774 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | Nc1ccc2c(c1)CNC2=O | O=C1NCc2cc(Nc3nc(Nc4ccc(N5CCC(N6CCOCC6)CC5)cc4)nc(N4CCC(C(=O)N[Dy])C4)n3)ccc21 | HSA | 0 |
126,269,586 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(OC(F)F)c1 | Nc1nc(Cl)c(C=O)c(Cl)n1 | O=Cc1c(Cl)nc(Nc2nc(Nc3cccc(OC(F)F)c3)nc(N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)nc1Cl | BRD4 | 0 |
240,423,084 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCSC1 | CCC(C)(O)CCN | CCC(C)(O)CCNc1nc(NCC(=O)N[Dy])nc(NCC2(O)CCSC2)n1 | BRD4 | 0 |
56,798,855 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CN1C(=O)Cc2cc(CN)ccc21.Cl | NCC1CCC2CC2C1 | Cc1ccc(C[C@H](Nc2nc(NCc3ccc4c(c3)CC(=O)N4C)nc(NCC3CCC4CC4C3)n2)C(=O)N[Dy])cc1 | sEH | 0 |
72,295,237 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(C#N)cc1N | Cl.NCc1ccsc1C(F)(F)F | Cc1ccc(C#N)cc1Nc1nc(NCc2ccsc2C(F)(F)F)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | HSA | 0 |
240,964,497 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnccc1N | Cl.NCCS(=O)(=O)Nc1ccccc1 | COC(=O)c1cnccc1Nc1nc(NCCS(=O)(=O)Nc2ccccc2)nc(N2CCC[C@@H]2COCC(=O)N[Dy])n1 | BRD4 | 0 |
258,724,277 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Cl.Cl.NCc1nccn1-c1ccccc1 | Cc1cc(N)cnc1Br | Cc1cc(Nc2nc(NCc3nccn3-c3ccccc3)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)cnc1Br | sEH | 0 |
24,161,331 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | COC(=O)c1cnccc1N | Cc1cccc(CCCN)n1 | CCc1cccc(Nc2nc(NCCCc3cccc(C)n3)nc(Nc3ccncc3C(=O)OC)n2)c1C(=O)N[Dy] | BRD4 | 0 |
19,269,336 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC12CCCC(CO1)C2 | Cl.NCCn1cnnn1 | CC(OC(C)(C)C)C(Nc1nc(NCCn2cnnn2)nc(NCC23CCCC(CO2)C3)n1)C(=O)N[Dy] | BRD4 | 0 |
225,638,911 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | CCOCCCN | Cc1ncccc1N | CCOCCCNc1nc(Nc2nc3cc(C(=O)N[Dy])ccc3[nH]2)nc(Nc2cccnc2C)n1 | HSA | 0 |
212,465,695 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=CCOCCCN | NCCc1ncc(Br)s1 | C=CCOCCCNc1nc(NCCc2ncc(Br)s2)nc(Nc2cccc(F)c2C(=O)N[Dy])n1 | HSA | 0 |
258,007,343 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Nc1ccc(Cl)c(C(F)(F)F)c1 | N#Cc1cnc2c(C#N)cnn2c1N | N#Cc1cnc2c(C#N)cnn2c1Nc1nc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc(N[C@H](CC(=O)N[Dy])c2ccc(Cl)cc2)n1 | sEH | 0 |
170,151,590 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnccc1N | Nc1nc2ccccc2[nH]1 | COC(=O)c1cnccc1Nc1nc(Nc2nc3ccccc3[nH]2)nc(Nc2cc(Cl)nc(C(=O)N[Dy])c2Cl)n1 | sEH | 0 |
177,517,734 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | CN(Cc1ccco1)Cc1ccccc1CN | CN(Cc1ccco1)Cc1ccccc1CNc1nc(Nc2cncc(Cl)n2)nc(Nc2cc(I)ccc2C(=O)N[Dy])n1 | BRD4 | 0 |
46,901,975 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | CC(O)CCN | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCCC(C)O)nc(NCC(C)S(=O)(=O)N2CCN(c3ccccc3)CC2)n1 | sEH | 0 |
77,783,106 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)s1 | Cc1nnc(N)o1 | Cc1nnc(Nc2nc(Nc3ncc(C)s3)nc(NC3(C(=O)N[Dy])CCCC3)n2)o1 | BRD4 | 0 |
281,606,692 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3nnc(C4CCOC4)[nH]3)nc(N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[Dy])n2)CC1 | HSA | 0 |
271,698,756 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)cc1N | C=C(C)C(=O)NCCN.Cl | C=C(C)C(=O)NCCNc1nc(Nc2cc(Cl)ncc2C)nc(N[C@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1 | BRD4 | 0 |
125,814,124 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(=O)[nH]c1=O | Nc1ncco1 | Cn1cc(CNc2nc(Nc3ncco3)nc(N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)c(=O)[nH]c1=O | HSA | 0 |
219,991,347 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | Nc1ncc([N+](=O)[O-])cn1 | O=C(N[Dy])c1cc(Cl)ncc1Nc1nc(Nc2ncc([N+](=O)[O-])cn2)nc(Nc2cccnc2[N+](=O)[O-])n1 | BRD4 | 0 |
32,787,385 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | CCOC(=O)c1cccnc1N | NCc1cnns1 | CCOC(=O)c1cccnc1Nc1nc(NCc2cnns2)nc(Nc2cc(OC)c(OC)cc2C(=O)N[Dy])n1 | HSA | 0 |
7,411,896 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCCC2)ccn1 | NCC1CCC(F)(F)CC1 | C=CCC(Nc1nc(NCC2CCC(F)(F)CC2)nc(Nc2cc(N3CCCC3)ccn2)n1)C(=O)N[Dy] | BRD4 | 0 |
47,367,345 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncccc1F | N#Cc1cnn(-c2ccccc2)c1N | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCc2ncccc2F)nc(Nc2c(C#N)cnn2-c2ccccc2)n1 | BRD4 | 0 |
102,166,804 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(C(F)(F)F)cnc1Cl | Nc1cc(Br)cn2ccnc12 | O=C(N[Dy])[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(Nc2cc(C(F)(F)F)cnc2Cl)nc(Nc2cc(Br)cn3ccnc23)n1 | HSA | 0 |
243,221,064 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | Cc1cnc(O)c(N)c1 | COc1ccc(O)c(Nc2nc(Nc3cc(C)cnc3O)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)c1 | BRD4 | 0 |
97,339,050 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | Nc1ccc([N+](=O)[O-])c(Br)c1 | Cc1cc(Nc2nc(Nc3ccc([N+](=O)[O-])c(Br)c3)nc(N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)on1 | BRD4 | 0 |
172,844,838 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | Cl.Cl.NCc1ncccc1F | N#Cc1ccc(Nc2nc(NCc3ncccc3F)nc(Nc3cc(F)c(Br)cc3C(=O)N[Dy])n2)c([N+](=O)[O-])c1 | BRD4 | 0 |
132,240,602 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | Nc1ccc2cc(Br)ccc2c1 | Cc1cn(-c2cc(Nc3nc(Nc4ccc5cc(Br)ccc5c4)nc(N[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)cc(C(F)(F)F)c2)cn1 | sEH | 0 |
13,285,127 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC1(C(F)(F)CN)CCOCC1.Cl | Cc1cc(N)ccc1F | COC1(C(F)(F)CNc2nc(Nc3ccc(F)c(C)c3)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)CCOCC1 | sEH | 0 |
64,123,041 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ccc(O)cn1 | CCC(C)(O)CCN | CCC(C)(O)CCNc1nc(Nc2ccc(O)cn2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | BRD4 | 0 |
143,140,707 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)nc1N | NCC1(O)CC1 | Cc1cnc(Cl)nc1Nc1nc(NCC2(O)CC2)nc(Nc2c(C(=O)N[Dy])sc3ncccc23)n1 | BRD4 | 0 |
137,063,031 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ncc[nH]2)cc1 | Cl.Cl.NCCc1nc2c(s1)COCC2 | O=C(N[Dy])c1cc(Cl)c(Br)c(F)c1Nc1nc(NCCc2nc3c(s2)COCC3)nc(Nc2ccc(-c3ncc[nH]3)cc2)n1 | BRD4 | 0 |
170,342,507 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | Cc1nc(Cl)c(N)c(Cl)n1 | Cc1nc(Cl)c(Nc2nc(Nc3cc(Cl)c(C)cc3[N+](=O)[O-])nc(Nc3cc(Cl)nc(C(=O)N[Dy])c3Cl)n2)c(Cl)n1 | sEH | 0 |
180,165,332 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc2cccc(N)c2n1 | Cl.NCc1nc2ccccc2o1 | Cc1ccc2cccc(Nc3nc(NCc4nc5ccccc5o4)nc(Nc4ccc(Br)c(C(=O)N[Dy])c4)n3)c2n1 | sEH | 0 |
127,173,328 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | NCc1cc(C(F)F)on1 | O=C(N[Dy])[C@@H](Cc1ccccc1Cl)Nc1nc(NCc2cc(C(F)F)on2)nc(NCc2c[nH]c3ccccc23)n1 | HSA | 0 |
262,137,792 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ncon1 | Nc1nc2cc(Br)ccn2n1 | O=C(C[C@@H]1CCCN1c1nc(NCc2ncon2)nc(Nc2nc3cc(Br)ccn3n2)n1)N[Dy] | BRD4 | 0 |
214,710,663 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1=CCN(CCN)CC1.Cl.Cl | Cl.Cl.NCc1ccncc1C(F)(F)F | CC1=CCN(CCNc2nc(NCc3ccncc3C(F)(F)F)nc(Nc3cccc([N+](=O)[O-])c3C(=O)N[Dy])n2)CC1 | BRD4 | 0 |
184,342,024 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | CN(C)C(=O)C1CCC(CN)O1.Cl | COCC1(CNc2nc(NCC3CCC(C(=O)N(C)C)O3)nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)n2)CCCCC1 | HSA | 0 |
29,418,885 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | C#Cc1cccc(N)c1 | Cc1nc(N)ccc1Cl | C#Cc1cccc(Nc2nc(Nc3ccc(Cl)c(C)n3)nc(Nc3cc(N)c(C(=O)N[Dy])cc3OC)n2)c1 | BRD4 | 0 |
133,436,426 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc2n1CCOCC2 | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(NCc2nnc3n2CCOCC3)nc(Nc2c(Br)cc(C(=O)N[Dy])cc2Br)n1 | sEH | 0 |
233,690,829 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cl.NCC(=O)NCc1ccncc1 | Cc1ccc(CN)c(Cl)n1 | Cc1ccc(CNc2nc(NCC(=O)NCc3ccncc3)nc(N3CCC(C(=O)N[Dy])C3)n2)c(Cl)n1 | BRD4 | 0 |
100,855,355 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | NCC1(C2CC2)CCCO1 | O=C(N[Dy])[C@H](Cc1ccc(I)cc1)Nc1nc(NCCc2cc(Br)c(Br)s2)nc(NCC2(C3CC3)CCCO2)n1 | sEH | 0 |
170,081,016 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | CCOc1cc(N)ccn1 | COc1ccc(C)nc1CN.Cl.Cl | CCOc1cc(Nc2nc(NCc3nc(C)ccc3OC)nc(Nc3cc(Cl)nc(C(=O)N[Dy])c3Cl)n2)ccn1 | BRD4 | 0 |
43,319,816 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | NCc1ccncn1 | CN(C)C(CN)c1ccco1 | CSc1ncc(Nc2nc(NCc3ccncn3)nc(NCC(c3ccco3)N(C)C)n2)c(C(=O)N[Dy])n1 | sEH | 0 |
119,338,154 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCF | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | O=C(N[Dy])[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1nc(NCCCCF)nc(NC[C@@H]2C[C@@H]3C=C[C@H]2C3)n1 | sEH | 0 |
273,592,469 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | CN(C)C1(CN)CCSC1 | CC(C)(C)c1cc(N)n[nH]1 | CN(C)C1(CNc2nc(Nc3cc(C(C)(C)C)[nH]n3)nc(N[C@@H](CC(=O)N[Dy])c3ccc(F)cc3)n2)CCSC1 | sEH | 0 |
275,501,891 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Nc1ccc2c(c1)CCCC2=O | Cl.NCC1C=CCC1 | O=C(C[C@H](Nc1nc(NCC2C=CCC2)nc(Nc2ccc3c(c2)CCCC3=O)n1)c1cccc(Cl)c1Cl)N[Dy] | sEH | 0 |
182,818,766 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(Nc2ccc(C(=O)N[Dy])c(C(=O)O)c2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | sEH | 0 |
44,860,727 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | Cl.NCc1nc2ccccc2c(=O)[nH]1 | COC(=O)c1cncc(Nc2nc(NCc3nc4ccccc4c(=O)[nH]3)nc(N3CCC[C@@]3(C)C(=O)N[Dy])n2)c1 | sEH | 0 |
206,162,151 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)cc(OC)c1 | Nc1cc(Br)cn2ccnc12 | COc1cc(Nc2nc(Nc3ccc4cc(C(=O)N[Dy])ccc4c3)nc(Nc3cc(Br)cn4ccnc34)n2)cc(OC)c1 | BRD4 | 0 |
212,391,690 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | NCc1nccs1 | O=C(N[Dy])c1c(Cl)cccc1Nc1nc(NCc2nccs2)nc(Nc2nc(-c3ccc(F)cc3)cs2)n1 | BRD4 | 0 |
265,180,922 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | C=CCOCCN | C=CCOCCNc1nc(Nc2nccnc2C)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | sEH | 0 |
238,469,166 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Nc1ccc2c(c1)oc1ccccc12 | Cc1cc(N)ncn1 | Cc1cc(Nc2nc(NCC3(CC(=O)N[Dy])CCCCC3)nc(Nc3ccc4c(c3)oc3ccccc34)n2)ncn1 | BRD4 | 0 |
215,872,373 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(CCN)CC1 | CN(Cc1ccco1)Cc1ccccc1CN | CN1CCN(CCNc2nc(NCc3ccccc3CN(C)Cc3ccco3)nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])n2)CC1 | sEH | 0 |
172,817,936 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | Nc1cc(Cl)c(O)c(Cl)c1 | O=C(N[Dy])c1cc(Br)c(F)cc1Nc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)n1 | sEH | 0 |
27,099,801 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)CCC2=O | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | COC(=O)CC(Nc1nc(NCc2cn([C@@H]3COC[C@H]3OC)nn2)nc(Nc2ccc3c(c2)CCC3=O)n1)C(=O)N[Dy] | BRD4 | 0 |
30,907,415 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cc1cccc(OCCCN)c1C.Cl | CN1CC2(CCC1CN)CC2.Cl.Cl | COc1cc(C(=O)N[Dy])c(Nc2nc(NCCCOc3cccc(C)c3C)nc(NCC3CCC4(CC4)CN3C)n2)cn1 | sEH | 0 |
39,683,362 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.Cl.NCC1(c2ccncc2)CC1 | CCOC(=O)c1cccnc1N | CCOC(=O)c1cccnc1Nc1nc(NCC2(c3ccncc3)CC2)nc(Nc2cccc(OC)c2C(=O)N[Dy])n1 | HSA | 0 |
282,623,838 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(C)c(CN)c1Br.Cl | N#Cc1c[nH]nc1N | Cc1sc(C)c(CNc2nc(Nc3n[nH]cc3C#N)nc(N3CSC[C@H]3C(=O)N[Dy])n2)c1Br | BRD4 | 0 |
288,820,161 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(SC)nc1N | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCc2cccc(-n3ccnn3)c2)nc(N2CCCC[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
166,229,041 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnnn1 | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1Nc1nc(NCCn2cnnn2)nc(Nc2cc(C(=O)N[Dy])ccc2C(F)(F)F)n1 | HSA | 0 |
51,256,773 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CC(CN)N1CCC1 | Cl.NCCOc1ccc(F)c(F)c1 | Cc1cc(C)c(Nc2nc(NCCOc3ccc(F)c(F)c3)nc(NCC(C)N3CCC3)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
194,147,730 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | COC1(OC)CC(CN)C1 | Nc1cnc(Cl)cc1Cl | COC1(OC)CC(CNc2nc(Nc3ccc(C(=O)N[Dy])cn3)nc(Nc3cnc(Cl)cc3Cl)n2)C1 | BRD4 | 0 |
210,283,911 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=CCNC(=O)CN.Cl | Cl.NCC1CC2(C1)CC2(F)F | C=CCNC(=O)CNc1nc(NCC2CC3(C2)CC3(F)F)nc(Nc2cccc(C(=O)N[Dy])c2C(=O)O)n1 | BRD4 | 0 |
26,477,472 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1c(CN)oc2ccc(F)cc12.Cl | COc1nc(C)ccc1CN | COC(=O)CC(Nc1nc(NCc2ccc(C)nc2OC)nc(NCc2oc3ccc(F)cc3c2C)n1)C(=O)N[Dy] | BRD4 | 0 |
91,653,320 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(CCN)C1CCOCC1 | Nc1ccc2ncccc2c1 | CN(CCNc1nc(Nc2ccc3ncccc3c2)nc(N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N[Dy])n1)C1CCOCC1 | sEH | 0 |
12,120,870 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN(C)C1(CN)CCSC1 | Nc1nc2ccc(Cl)cc2s1 | CN(C)C1(CNc2nc(Nc3nc4ccc(Cl)cc4s3)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n2)CCSC1 | BRD4 | 0 |
22,850,922 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Nc1ncc([N+](=O)[O-])s1 | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | CCOc1cc(Nc2nc(Nc3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)nc(Nc3ncc([N+](=O)[O-])s3)n2)c(Cl)cc1C(=O)N[Dy] | BRD4 | 0 |
218,618,615 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NC/C=C/Br | Cl.NCC1Cc2ccccc2NC1=O | O=C(N[Dy])c1cc(Nc2nc(NC/C=C/Br)nc(NCC3Cc4ccccc4NC3=O)n2)ccn1 | sEH | 0 |
222,183,677 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)c(Cl)c1 | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | O=C(N[Dy])c1ccncc1Nc1nc(Nc2cnc(Cl)c(Cl)c2)nc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)n1 | sEH | 0 |
250,085,389 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCNC(=O)c1ccc(F)cc1 | CC(C)(C)c1ccc(O)c(N)c1 | CC(C)(C)c1ccc(O)c(Nc2nc(NCCCNC(=O)c3ccc(F)cc3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)c1 | HSA | 0 |
54,077,305 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Cn1cncc1C(CN)N1CCCC1 | Nc1ccc([N+](=O)[O-])c(F)c1 | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCC(c3cncn3C)N3CCCC3)nc(Nc3ccc([N+](=O)[O-])c(F)c3)n2)c1C | HSA | 0 |
17,330,395 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | Cc1nc(CN)sc1C | Cc1nc(CNc2nc(Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)sc1C | HSA | 0 |
38,549,586 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(CCN)s1.Cl.Cl | CC1(C)NC(=O)N(CCCN)C1=O.Cl | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCCCN2C(=O)NC(C)(C)C2=O)nc(NCCc2ncc(C)s2)n1 | BRD4 | 0 |
284,686,834 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1Br | Nc1c(F)cccc1F | Cc1c(Br)cccc1Nc1nc(Nc2c(F)cccc2F)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | HSA | 0 |
254,185,594 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)c(N)s1 | C[Si](C)(C)C#Cc1ccc(N)cn1 | Cc1cc(C#N)c(Nc2nc(Nc3ccc(C#C[Si](C)(C)C)nc3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccs3)n2)s1 | HSA | 0 |
133,239,813 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | CN(C)C(CN)c1ccco1 | Cc1c(Br)cncc1CNc1nc(NCC(c2ccco2)N(C)C)nc(Nc2c(Br)cc(C(=O)N[Dy])cc2Br)n1 | BRD4 | 0 |
132,760,476 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(Br)c1 | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(Nc3ccc([N+](=O)[O-])c(Br)c3)nc(N[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)sc1C | BRD4 | 0 |
16,699,582 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)cc(Cl)c1 | CN(C)c1cccnc1CN | Cc1cc(Cl)cc(Nc2nc(NCc3ncccc3N(C)C)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)c1 | HSA | 0 |
64,960,195 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Nc1ccc2cccnc2c1 | Nc1cc[nH]c(=O)c1 | N#Cc1ccc(C[C@@H](Nc2nc(Nc3cc[nH]c(=O)c3)nc(Nc3ccc4cccnc4c3)n2)C(=O)N[Dy])cc1 | HSA | 0 |
66,699,438 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COc1cc(C#N)c(F)cc1N | Nc1c(F)cccc1F | COc1cc(C#N)c(F)cc1Nc1nc(Nc2c(F)cccc2F)nc(N[C@@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
160,394,153 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c2ccccc2n1 | Cl.NCCNC(=O)c1ccn[nH]1 | COc1cc(CNc2nc(NCCNC(=O)c3ccn[nH]3)nc(Nc3cc(Br)ccc3C(=O)N[Dy])n2)c2ccccc2n1 | sEH | 0 |
46,650,652 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(C(F)(F)F)c1 | Cn1nccc1N | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc(Nc2ccnn2C)n1 | HSA | 0 |
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