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 |
|---|---|---|---|---|---|---|
221,482,129 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)CC(O)CN.Cl | Nc1ncnc2[nH]cnc12 | CS(=O)CC(O)CNc1nc(Nc2cnccc2C(=O)N[Dy])nc(Nc2ncnc3[nH]cnc23)n1 | HSA | 0 |
125,931,202 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | O=C(N[Dy])[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCc2ccc(CN3C(=O)CNC3=O)cc2)nc(NCC2(N3CCOCC3)CCOCC2)n1 | HSA | 0 |
225,398,913 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cn[nH]c2c1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(N[Dy])c1ccc(Cl)nc1Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2ccc3cn[nH]c3c2)n1 | BRD4 | 0 |
231,853,157 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cccc2)cc1 | Nc1ccc(CC2COC(=O)N2)cc1 | O=C1NC(Cc2ccc(Nc3nc(Nc4ccc(-n5cccc5)cc4)nc(Nc4ncc(C(=O)N[Dy])s4)n3)cc2)CO1 | sEH | 0 |
212,054,931 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1ncc2cc(N)ccc21 | NCc1cnn(Cc2ccccc2)c1 | Cn1ncc2cc(Nc3nc(NCc4cnn(Cc5ccccc5)c4)nc(Nc4cccc(Cl)c4C(=O)N[Dy])n3)ccc21 | BRD4 | 0 |
80,053,629 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccn1-c1ccccc1 | Nc1ccc(O)cc1C(F)(F)F | O=C(N[Dy])C1(Nc2nc(NCc3nccn3-c3ccccc3)nc(Nc3ccc(O)cc3C(F)(F)F)n2)CCOCC1 | BRD4 | 0 |
202,653,755 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=C(Cl)CN.Cl | Cl.NCc1cc(C(F)(F)F)co1 | C=C(Cl)CNc1nc(NCc2cc(C(F)(F)F)co2)nc(Nc2ccc(I)cc2C(=O)N[Dy])n1 | sEH | 0 |
75,603,488 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)s1 | Cl.NCc1ncon1 | Cc1cnc(Nc2nc(NCc3ncon3)nc(NC3(C(=O)N[Dy])CC3)n2)s1 | sEH | 0 |
72,205,977 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | NCc1ccc(F)nc1 | COc1nc(Cl)ncc1Nc1nc(NCc2ccc(F)nc2)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 0 |
20,384,238 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCN1CC2CCC1C2 | Cc1nn(CCN)c(C)c1Cl | CCC(C)C(Nc1nc(NCCN2CC3CCC2C3)nc(NCCn2nc(C)c(Cl)c2C)n1)C(=O)N[Dy] | BRD4 | 0 |
99,063,018 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | CCOc1cc2c(cc1CN)OC(C)C2.Cl | CCOc1cc2c(cc1CNc1nc(Nc3cn[nH]c3)nc(N[C@@H](Cc3ccc(F)cc3)C(=O)N[Dy])n1)OC(C)C2 | BRD4 | 0 |
158,514,992 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NCc1ccncc1 | CS(=O)(=O)c1cccc(N)c1 | CS(=O)(=O)c1cccc(Nc2nc(NCC(=O)NCc3ccncc3)nc(Nc3cc(Br)c(F)cc3C(=O)N[Dy])n2)c1 | sEH | 0 |
107,425,253 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1csc(=O)[nH]1 | Nc1nccc(=O)[nH]1 | O=C(N[Dy])[C@H](Cc1ccsc1)Nc1nc(NCc2csc(=O)[nH]2)nc(Nc2nccc(=O)[nH]2)n1 | sEH | 0 |
221,501,245 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1F | Cl.NCc1ccsc1C(F)(F)F | Cc1c(F)cccc1Nc1nc(NCc2ccsc2C(F)(F)F)nc(Nc2cnccc2C(=O)N[Dy])n1 | HSA | 0 |
237,578,129 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | Nc1cc[nH]c(=O)c1 | CC1(C)OB(c2ccc(Nc3nc(NCC4(CC(=O)N[Dy])CCCCC4)nc(Nc4cc[nH]c(=O)c4)n3)cc2)OC1(C)C | sEH | 0 |
26,984,242 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1c(F)cccc1F | Nc1nc2c(s1)COCC2 | COC(=O)CC(Nc1nc(Nc2nc3c(s2)COCC3)nc(Nc2c(F)cccc2F)n1)C(=O)N[Dy] | HSA | 0 |
184,541,267 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(CCN)s1.Cl.Cl | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(NCCc4ncc(C)s4)nc(Nc4ccc(C(=O)N[Dy])c(Cl)c4)n3)cc2)ccn1 | sEH | 0 |
134,060,102 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | CC(CNc1nc(NC[C@@H]2C[C@H](F)CN2Cc2ccnn2C)nc(Nc2c(Br)cc(F)cc2C(=O)N[Dy])n1)S(N)(=O)=O | sEH | 0 |
202,649,943 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=C(C)C(=O)NCCN.Cl | Cl.Cl.Cn1cncc1CN | C=C(C)C(=O)NCCNc1nc(NCc2cncn2C)nc(Nc2ccc(I)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
56,109,661 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCC(F)(F)C(F)(F)F | Cl.NCc1nc2ccccc2c(=O)[nH]1 | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCc3nc4ccccc4c(=O)[nH]3)nc(NCC(F)(F)C(F)(F)F)n2)cc1 | HSA | 0 |
133,748,693 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | Nc1c(F)cccc1F | CC(CN)Cn1cccn1 | CC(CNc1nc(Nc2c(F)cccc2F)nc(Nc2c(Br)cc(C(=O)N[Dy])cc2Br)n1)Cn1cccn1 | sEH | 0 |
130,976,991 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c2ccccc2n1 | Nc1cc(CO)ccn1 | COc1cc(CNc2nc(Nc3cc(CO)ccn3)nc(N[C@H]3CC[C@@H](C(=O)N[Dy])C3)n2)c2ccccc2n1 | BRD4 | 0 |
29,803,575 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(Cl)c(N)c1 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(Nc2cc(C)ccc2Cl)nc(Nc2cc(N)c(C(=O)N[Dy])cc2OC)n1 | BRD4 | 0 |
280,345,882 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(Cl)ncc1N | Nc1nc2ccccc2[nH]1 | Cc1cc(Cl)ncc1Nc1nc(Nc2nc3ccccc3[nH]2)nc(N2CCC[C@H]2C(=O)N[Dy])n1 | HSA | 0 |
285,968,058 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc2n1CCOCC2 | Cl.NCc1ccnc(C(N)=O)c1 | NC(=O)c1cc(CNc2nc(NCc3nnc4n3CCOCC4)nc(N3Cc4ccccc4C[C@H]3C(=O)N[Dy])n2)ccn1 | BRD4 | 0 |
243,812,102 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nnc1Cl | NCc1cn2cc(Cl)ccc2n1 | O=C(C[C@@H](Cc1ccc(Br)cc1)Nc1nc(NCc2cn3cc(Cl)ccc3n2)nc(Nc2cc(Cl)nnc2Cl)n1)N[Dy] | sEH | 0 |
198,348,195 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)c1c(Cl)cccc1Cl | Nc1ncco1 | CC(CNc1nc(Nc2ncco2)nc(Nc2ccc(Cl)cc2C(=O)N[Dy])n1)c1c(Cl)cccc1Cl | BRD4 | 0 |
62,695,150 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | NCC1CCC(C(F)F)CC1 | Cn1cc(C[C@@H](Nc2nc(NCCCCN3C(=O)c4ccccc4C3=O)nc(NCC3CCC(C(F)F)CC3)n2)C(=O)N[Dy])c2ccccc21 | HSA | 0 |
35,151,599 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | COc1cnc(CN)cn1.Cl.Cl | Nc1nccs1 | COc1cnc(CNc2nc(Nc3nccs3)nc(N[C@@H](Cc3ccc(OC)c(OC)c3)C(=O)N[Dy])n2)cn1 | sEH | 0 |
18,430,304 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccccc1-c1nnn[nH]1 | Nc1ncnc(=O)[nH]1 | CC(C)CC(Nc1nc(Nc2ncnc(=O)[nH]2)nc(Nc2ccccc2-c2nnn[nH]2)n1)C(=O)N[Dy] | sEH | 0 |
1,120,135 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | NCC(c1cccs1)N1CCOCC1 | C#CC[C@@H](Nc1nc(NCC(c2cccs2)N2CCOCC2)nc(Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)n1)C(=O)N[Dy] | HSA | 0 |
13,721,185 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1ccc[nH]1 | NCC(c1cccs1)N1CCOCC1 | CC(C)(C)OC(=O)CCC(Nc1nc(NCc2ccc[nH]2)nc(NCC(c2cccs2)N2CCOCC2)n1)C(=O)N[Dy] | HSA | 0 |
113,422,947 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | CCON(CC)C(=O)CN.Cl | Nc1cc(-c2cccc(Br)c2)no1 | CCON(CC)C(=O)CNc1nc(Nc2cc(-c3cccc(Br)c3)no2)nc(N[C@H](C(=O)N[Dy])C2CCCCC2)n1 | BRD4 | 0 |
234,572,505 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cc1c(N)cccc1F | Cl.NCC1(F)CCCCC1 | Cc1c(F)cccc1Nc1nc(NCC2(F)CCCCC2)nc(N2CC(C(=O)N[Dy])C2)n1 | BRD4 | 0 |
46,107,667 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | Cl.Cl.NCC(=O)NCCN1CCOCC1 | Cc1cc(CNc2nc(NCC(=O)NCCN3CCOCC3)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3C)n2)ccc1Oc1ccc(Cl)cc1Cl | HSA | 0 |
32,940,837 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | COc1ccc(CN)c(C)c1OC | Cl.NCCCNC(=O)c1ccc(F)cc1 | COc1cc(Nc2nc(NCCCNC(=O)c3ccc(F)cc3)nc(NCc3ccc(OC)c(OC)c3C)n2)c(C(=O)N[Dy])cc1OC | BRD4 | 0 |
217,654,536 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | Nc1nc(C2CC2)cs1 | O=C(N[Dy])c1ncccc1Nc1nc(Nc2nc(C3CC3)cs2)nc(Nc2cc(Br)ccc2CO)n1 | BRD4 | 0 |
127,473,996 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=C(Cl)CN.Cl | Nc1cnc(Cl)cn1 | C=C(Cl)CNc1nc(Nc2cnc(Cl)cn2)nc(N[C@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | BRD4 | 0 |
23,838,752 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)COC2=O | NC/C=C/Br | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NC/C=C/Br)nc(Nc2ccc3c(c2)COC3=O)n1 | sEH | 0 |
61,311,222 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ncc(N)cc1C(F)(F)F | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2cnc(OC)c(C(F)(F)F)c2)nc(N[C@H](CC(=O)N[Dy])c2ccccc2C)n1 | BRD4 | 0 |
23,821,235 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | CC(CN)Cn1cccn1 | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCC(C)Cn2cccn2)nc(Nc2ccc([N+](=O)[O-])cn2)n1 | sEH | 0 |
57,058,561 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1cccc2oc(CCN)nc12.Cl.Cl | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | Cc1ccc(C[C@H](Nc2nc(NCCc3nc4c(C)cccc4o3)nc(NCC3(c4ccc(Cl)cc4Cl)CCCC3)n2)C(=O)N[Dy])cc1 | HSA | 0 |
262,253,325 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | O=C(C[C@@H]1CCCN1c1nc(NCC[C@@H]2COC[C@H]2O)nc(Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)n1)N[Dy] | BRD4 | 0 |
221,012,212 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | Cn1cc(CN)cn1 | Cn1cc(CNc2nc(Nc3ccc(OC(F)(F)F)c(Cl)c3)nc(Nc3cncc(C(=O)N[Dy])n3)n2)cn1 | HSA | 0 |
22,252,152 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Cl.Cl.NCC1(c2ccncc2)CC1 | Nc1nccc(Cl)n1 | CCOc1cc(Nc2nc(NCC3(c4ccncc4)CC3)nc(Nc3nccc(Cl)n3)n2)c(Cl)cc1C(=O)N[Dy] | BRD4 | 0 |
132,365,855 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NCc1ccncc1 | Cc1cnc(N)s1 | Cc1cnc(Nc2nc(NCC(=O)NCc3ccncc3)nc(N[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)s1 | sEH | 0 |
184,803,147 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | Cn1ccc(N)n1 | Cn1ccc(Nc2nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)nc(Nc3cccc4c(=O)cc(-c5nn[nH]n5)oc34)n2)n1 | BRD4 | 0 |
19,779,621 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cc(Cl)ccc1N | Cl.NCC1CC2(C1)CC2(F)F | CCC(C)C(Nc1nc(NCC2CC3(C2)CC3(F)F)nc(Nc2ccc(Cl)cc2C(=O)OC)n1)C(=O)N[Dy] | BRD4 | 0 |
238,448,093 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Nc1ccc([N+](=O)[O-])cn1 | C[Si](C)(C)C#Cc1ccc(N)cn1 | C[Si](C)(C)C#Cc1ccc(Nc2nc(NCC3(CC(=O)N[Dy])CCCCC3)nc(Nc3ccc([N+](=O)[O-])cn3)n2)cn1 | sEH | 0 |
98,219,209 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(Cl)ccc1N | Nc1nccc(Cl)n1 | COC(=O)c1cc(Cl)ccc1Nc1nc(Nc2nccc(Cl)n2)nc(N[C@@H](Cc2ccc(F)cc2)C(=O)N[Dy])n1 | HSA | 0 |
62,136,115 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | CC(C)(C)c1nnc(CN)s1.Cl | COC(=O)c1cc(N)cc(O)c1 | COC(=O)c1cc(O)cc(Nc2nc(NCc3nnc(C(C)(C)C)s3)nc(N[C@H](Cc3cn(C)c4ccccc34)C(=O)N[Dy])n2)c1 | HSA | 0 |
258,663,191 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Cl.Cl.NCC(=O)Nc1nccs1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(NCC(=O)Nc3nccs3)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)sc1Br | sEH | 0 |
47,903,410 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)nc1Cl | Nc1ccsc1.O=C(O)C(=O)O | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(Nc2ccsc2)nc(Nc2ncc(Cl)nc2Cl)n1 | HSA | 0 |
102,594,206 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | Cc1nc(Cl)c(N)c(Cl)n1 | COC(=O)c1ccc(Nc2nc(Nc3c(Cl)nc(C)nc3Cl)nc(N[C@@H](Cc3ccccc3F)C(=O)N[Dy])n2)cc1OC | sEH | 0 |
61,732,303 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | Nc1nc(-c2ccccc2Cl)cs1 | Cc1ccccc1[C@@H](CC(=O)N[Dy])Nc1nc(Nc2cnc(C#N)c(C(F)(F)F)c2)nc(Nc2nc(-c3ccccc3Cl)cs2)n1 | HSA | 0 |
288,076,465 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(N)c(C#N)c1C | Cl.Cl.NCc1cc(=O)nc[nH]1 | Cc1sc(Nc2nc(NCc3cc(=O)nc[nH]3)nc(N3C4CCCCC4C[C@@H]3C(=O)N[Dy])n2)c(C#N)c1C | HSA | 0 |
142,195,506 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC1 | Cc1nncn1CCCN.Cl | Cc1nncn1CCCNc1nc(NCC2CCCC2)nc(Nc2c(C(=O)N[Dy])cnn2CCO)n1 | BRD4 | 0 |
64,354,300 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CC1(CCCCN)OCCO1 | Cl.NCC1CC(C(N)=O)=NO1 | CC1(CCCCNc2nc(NCC3CC(C(N)=O)=NO3)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)OCCO1 | HSA | 0 |
126,703,888 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | Cn1c(N)cc(=O)n(C)c1=O | Cc1c(Br)cncc1CNc1nc(Nc2cc(=O)n(C)c(=O)n2C)nc(N[C@H](Cc2ccccc2Cl)C(=O)N[Dy])n1 | HSA | 0 |
217,616,740 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(=O)N2CCCC2)c1 | CC(C)(C)c1cc(N)n[nH]1 | CC(C)(C)c1cc(Nc2nc(NCc3cccc(C(=O)N4CCCC4)c3)nc(Nc3cccnc3C(=O)N[Dy])n2)n[nH]1 | HSA | 0 |
173,829,490 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC[C@@H]1NC(=O)NC1=O | Cl.Cl.NCc1nccn1-c1ccccc1 | O=C1NC(=O)[C@H](CCCNc2nc(NCc3nccn3-c3ccccc3)nc(Nc3cc(F)c(F)cc3C(=O)N[Dy])n2)N1 | HSA | 0 |
23,417,510 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | CC1=CCN(CCN)CC1.Cl.Cl | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCCN2CC=C(C)CC2)nc(NCC(=O)N2CCCO2)n1 | sEH | 0 |
63,552,307 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cc1cc(N)ccc1Cl | NCC1CCC2CC2C1 | Cc1cc(Nc2nc(NCC3CCC4CC4C3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)ccc1Cl | HSA | 0 |
196,268,543 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | N#Cc1c(N)cccc1F | CN1CCO[C@@H](CNc2nc(Nc3ccc(C(F)(F)F)cc3C(=O)N[Dy])nc(Nc3cccc(F)c3C#N)n2)[C@@H]1c1cnn(C)c1 | sEH | 0 |
184,932,611 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)c1 | Cl.NCCOCC(F)F | O=C(N[Dy])c1ccc(Nc2nc(NCCOCC(F)F)nc(NCc3cccc(C(F)(F)F)c3)n2)cc1Cl | sEH | 0 |
233,992,849 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1cc(Br)ccc1CO | N#Cc1cc(N)ccc1F | N#Cc1cc(Nc2nc(Nc3cc(Br)ccc3CO)nc(N3CCC(C(=O)N[Dy])C3)n2)ccc1F | HSA | 0 |
79,409,441 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)oc1ccccc12 | N#Cc1c[nH]nc1N | N#Cc1c[nH]nc1Nc1nc(Nc2ccc3c(c2)oc2ccccc23)nc(NC2(C(=O)N[Dy])CCCCC2)n1 | sEH | 0 |
155,728,518 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncnc1 | Nc1nc2cc(Br)ccn2n1 | O=C(N[Dy])c1cccc(OC(F)(F)F)c1Nc1nc(Nc2cncnc2)nc(Nc2nc3cc(Br)ccn3n2)n1 | BRD4 | 0 |
149,838,602 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC1 | CCSC1CCC1(O)CN | CCSC1CCC1(O)CNc1nc(NCCC2CC2)nc(Nc2c(F)cc(C(=O)N[Dy])cc2F)n1 | sEH | 0 |
129,524,023 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2nccnc2c1 | CN(CCN)C1CCOCC1 | CN(CCNc1nc(Nc2ccc3nccnc3c2)nc(N[C@H]2C=C[C@@H](C(=O)N[Dy])C2)n1)C1CCOCC1 | HSA | 0 |
86,233,794 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(F)c(F)cc1N | COc1cc2c(cc1CN)OCO2 | COC(=O)c1cc(F)c(F)cc1Nc1nc(NCc2cc3c(cc2OC)OCO3)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1 | BRD4 | 0 |
103,688,734 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnc(N)cn1 | Cc1cnc(O)c(N)c1 | COC(=O)c1cnc(Nc2nc(Nc3cc(C)cnc3O)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)cn1 | HSA | 0 |
23,840,418 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | Cl.NCC(F)(F)C1CC1 | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCC(F)(F)C2CC2)nc(Nc2ccc3c(c2)OCCCO3)n1 | BRD4 | 0 |
216,389,809 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | O=C(N[Dy])c1ccccc1C(=O)c1ccccc1Nc1nc(NCc2nnc(-c3ccncc3)[nH]2)nc(Nc2cc(F)c(F)cc2[N+](=O)[O-])n1 | HSA | 0 |
14,592,395 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | Cc1nc(CN)ccc1C(C)O.Cl.Cl | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(NCc3ccc(C(C)O)c(C)n3)nc(N3CCN(C(=O)OC(C)(C)C)C3C(=O)N[Dy])n2)[nH]1 | sEH | 0 |
260,714,645 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Cc1c(N)cccc1F | C#CCOc1ccc(CN)cc1.Cl | C#CCOc1ccc(CNc2nc(Nc3cccc(F)c3C)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)cc1 | sEH | 0 |
174,554,122 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(Br)ccc1N | Nc1ccc2nccnc2c1Br | COc1cc(Br)ccc1Nc1nc(Nc2cc(F)cc(F)c2C(=O)N[Dy])nc(Nc2ccc3nccnc3c2Br)n1 | HSA | 0 |
20,173,261 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1CC2(C1)CC2(F)F | Cl.NCc1cc(Br)no1 | CCC(C)C(Nc1nc(NCc2cc(Br)no2)nc(NCC2CC3(C2)CC3(F)F)n1)C(=O)N[Dy] | HSA | 0 |
146,534,433 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)CC1CC1 | NCC1CCC2CC2C1 | O=C(N[Dy])c1cc(F)cc(Cl)c1Nc1nc(NCC2CCC3CC3C2)nc(NCC(F)(F)CC2CC2)n1 | BRD4 | 0 |
53,078,118 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | COC(=O)c1cc(F)c(F)cc1N | COC(=O)c1cc(F)c(F)cc1Nc1nc(NCC[C@@H]2COC[C@H]2O)nc(Nc2c(C)cc(Cl)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
285,069,963 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccnc(N)c1 | NCc1ccsc1Br | N#Cc1ccnc(Nc2nc(NCc3ccsc3Br)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
29,090,638 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | NCc1cc(C(F)F)on1 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NCCC2CSC2)nc(NCc2cc(C(F)F)on2)n1 | HSA | 0 |
225,914,520 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | CS(=O)C1(CN)CCC1 | Cc1ccc(Nc2nc(NCC3(S(C)=O)CCC3)nc(Nc3nc4cc(C(=O)N[Dy])ccc4[nH]3)n2)cc1Br | BRD4 | 0 |
9,317,789 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCC[C@@H]1NC(=O)NC1=O | CNC(=O)C(O)CN.Cl | C=CC[C@@H](Nc1nc(NCCC[C@@H]2NC(=O)NC2=O)nc(NCC(O)C(=O)NC)n1)C(=O)N[Dy] | sEH | 0 |
121,817,056 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(CC2COC(=O)N2)cc1 | Nc1nc2cccc(Br)n2n1 | O=C1NC(Cc2ccc(Nc3nc(Nc4nc5cccc(Br)n5n4)nc(N[C@H](Cc4ccc(Cl)c(Cl)c4)C(=O)N[Dy])n3)cc2)CO1 | HSA | 0 |
236,340,379 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccncn1 | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | O=C(N[Dy])C1c2ccccc2CN1c1nc(Nc2ccncn2)nc(Nc2nc(OCc3ccccc3)c3nc[nH]c3n2)n1 | HSA | 0 |
146,086,194 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCN1CCN(Cc2ccc(N)nc2)CC1 | Nc1[nH]c(=O)ncc1F | CCN1CCN(Cc2ccc(Nc3nc(Nc4[nH]c(=O)ncc4F)nc(Nc4c(Cl)cc(F)cc4C(=O)N[Dy])n3)nc2)CC1 | BRD4 | 0 |
181,667,539 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc2c1OCO2 | CC(C)(C)c1ocnc1CN.Cl | CC(C)(C)c1ocnc1CNc1nc(NCc2cccc3c2OCO3)nc(Nc2ccc(Br)cc2C(=O)N[Dy])n1 | HSA | 0 |
47,313,287 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Cc1nnc(N)s1 | Cc1nnc(Nc2nc(NCC3CCN(CC(F)F)CC3)nc(Nc3cc(C(=O)N[Dy])c(Br)cc3C)n2)s1 | sEH | 0 |
164,267,283 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | O=C(N[Dy])c1ccc(Br)c(Nc2nc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc(Nc3nc(OCc4ccccc4)c4nc[nH]c4n3)n2)c1 | BRD4 | 0 |
33,578,046 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Nc1ccc(Cl)c(F)c1 | Cl.NCC(F)(F)CC1CC1 | COc1cc(Nc2nc(NCC(F)(F)CC3CC3)nc(Nc3ccc(Cl)c(F)c3)n2)c(C(=O)N[Dy])cc1OC | BRD4 | 0 |
146,840,359 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccc1F | Cc1cscc1CN | Cc1cscc1CNc1nc(Nc2cc(Cl)ccc2F)nc(Nc2c(Cl)cc(F)cc2C(=O)N[Dy])n1 | HSA | 0 |
207,470,589 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCNC(=O)C1 | Cc1cc(F)ncc1CN | Cc1cc(F)ncc1CNc1nc(NCC2CCNC(=O)C2)nc(Nc2cccc(-c3cccc(C(=O)N[Dy])c3)c2O)n1 | BRD4 | 0 |
138,843,635 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | C=C(C)COCCN.Cl | C=C(C)COCCNc1nc(NCCn2cnc3ccsc3c2=O)nc(Nc2c(C(=O)N[Dy])ccc3ccccc23)n1 | sEH | 0 |
184,897,113 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | NCCN1CC2CCC1C2 | Cc1cc(N)nnc1Cl | Cc1cc(Nc2nc(NCCN3CC4CCC3C4)nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)n2)nnc1Cl | BRD4 | 0 |
78,535,740 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | CC(=O)c1cccc(N)c1 | CCC(CC)(CNc1nc(Nc2cccc(C(C)=O)c2)nc(NC2(C(=O)N[Dy])CCCCC2)n1)OC | BRD4 | 0 |
168,246,023 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCNC(=O)C1 | COc1ccnc(N)c1 | COc1ccnc(Nc2nc(NCC3CCNC(=O)C3)nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)n2)c1 | sEH | 0 |
158,160,696 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cccc(N)n1 | Nc1cc(F)cc(F)c1 | COC(=O)c1cccc(Nc2nc(Nc3cc(F)cc(F)c3)nc(Nc3cc(Br)c(F)cc3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
41,798,047 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cc1ccc(S(C)(=O)=O)cc1N | Cc1nnc(N)s1 | Cc1nnc(Nc2nc(Nc3cc(S(C)(=O)=O)ccc3C)nc(Nc3cc(S(C)(=O)=O)ccc3C(=O)N[Dy])n2)s1 | HSA | 0 |
196,385,661 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(F)c1CN | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COc1ccc(CNc2nc(NCc3c(F)cccc3OC)nc(Nc3ccc(C(F)(F)F)cc3C(=O)N[Dy])n2)cc1CN1CCOCC1 | BRD4 | 0 |
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