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 |
|---|---|---|---|---|---|---|
87,303,654 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(CCN)CC1 | Cc1nnc(CCCN)s1.Cl | Cc1nnc(CCCNc2nc(NCCN3CCN(C)CC3)nc(N[C@@H](C/C=C/c3ccccc3)C(=O)N[Dy])n2)s1 | BRD4 | 0 |
26,924,824 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCN1CCCOCC1 | Cc1nc(Cl)c(N)c(Cl)n1 | COC(=O)CC(Nc1nc(NCCN2CCCOCC2)nc(Nc2c(Cl)nc(C)nc2Cl)n1)C(=O)N[Dy] | HSA | 0 |
184,752,810 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnnn1 | CC1CCc2nc(CN)sc2C1 | CC1CCc2nc(CNc3nc(NCCn4cnnn4)nc(Nc4ccc(C(=O)N[Dy])c(Cl)c4)n3)sc2C1 | BRD4 | 0 |
282,656,620 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cc(C2CC2)nn1 | Nc1nnn[nH]1 | O=C(N[Dy])[C@@H]1CSCN1c1nc(NCCn2cc(C3CC3)nn2)nc(Nc2nnn[nH]2)n1 | HSA | 0 |
159,728,335 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ncon1 | COC(=O)c1ccnc(N)c1 | COC(=O)c1ccnc(Nc2nc(NCc3ncon3)nc(Nc3cc(Br)cc(C(=O)N[Dy])c3)n2)c1 | HSA | 0 |
21,520,215 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1ccccn1 | COC(=O)c1cc(F)c(F)cc1N | CCCCC(Nc1nc(NCc2ccccn2)nc(Nc2cc(F)c(F)cc2C(=O)OC)n1)C(=O)N[Dy] | BRD4 | 0 |
212,309,937 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]ncc2c1 | Cn1ccc(N)n1 | Cn1ccc(Nc2nc(Nc3ccc4[nH]ncc4c3)nc(Nc3cccc(Cl)c3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
17,271,087 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(N2CCOCC2)cn1 | Cc1[nH][nH]c(=O)c1CCN | Cc1[nH][nH]c(=O)c1CCNc1nc(Nc2ccc(N3CCOCC3)cn2)nc(NC(COC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 0 |
76,511,189 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)c(Cl)cc1N | Cl.NCCn1cnnn1 | COc1cc(F)c(Cl)cc1Nc1nc(NCCn2cnnn2)nc(NC2(C(=O)N[Dy])CCC2)n1 | sEH | 0 |
78,594,386 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | CN1CC2(CCC1CN)CC2.Cl.Cl | NCc1noc2c1COCC2 | CN1CC2(CCC1CNc1nc(NCc3noc4c3COCC4)nc(NC3(C(=O)N[Dy])CCCCC3)n1)CC2 | sEH | 0 |
195,509,451 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc(Br)cc2cccnc12 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cc(Br)cc4cccnc34)nc(Nc3n[nH]c4ccc([N+](=O)[O-])cc34)n2)cn1 | BRD4 | 0 |
84,699,570 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CN1CCCC1=O | C=CCOC(C)CN | C=CCOC(C)CNc1nc(NCc2cccc(C(=O)N[Dy])c2)nc(NCc2ccccc2CN2CCCC2=O)n1 | BRD4 | 0 |
96,333,582 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(C(N)=O)C1 | Cc1nc(CN)sc1C | Cc1nc(CNc2nc(NCC3CCN(C(N)=O)C3)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n2)sc1C | BRD4 | 0 |
275,738,583 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cccnc1N | COC(=O)c1ccsc1N | CCOC(=O)c1cccnc1Nc1nc(Nc2sccc2C(=O)OC)nc(N2CCC[C@@H]2CC(=O)N[Dy])n1 | BRD4 | 0 |
203,829,155 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCC1COCCN1CCN.Cl.Cl | Nc1cnccn1 | CCC1COCCN1CCNc1nc(Nc2ccc([N+](=O)[O-])c(C(=O)N[Dy])c2)nc(Nc2cnccn2)n1 | sEH | 0 |
104,883,707 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | Cn1cc(-c2ccccc2CN)cn1 | COc1nc(Cl)ncc1Nc1nc(NCc2ccccc2-c2cnn(C)c2)nc(N[C@@H](Cc2ccco2)C(=O)N[Dy])n1 | sEH | 0 |
111,981,248 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nc(Cl)n1 | Cc1ccc(C)c(CN)n1 | Cc1ccc(C)c(CNc2nc(Nc3cc(Cl)nc(Cl)n3)nc(N[C@H](C(=O)N[Dy])C3CC3)n2)n1 | sEH | 0 |
261,954,286 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | CS(=O)(=O)c1ccc(N)cc1F | CS(=O)(=O)c1ccc(Nc2nc(NCCn3cnc4ccsc4c3=O)nc(N3CCC[C@H]3CC(=O)N[Dy])n2)cc1F | HSA | 0 |
276,973,670 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)cc(OC)c1 | NCC1(C2CC2)CCCO1 | COc1cc(Nc2nc(NCC3(C4CC4)CCCO3)nc(N3Cc4ccccc4C[C@@H]3CC(=O)N[Dy])n2)cc(OC)c1 | sEH | 0 |
166,464,418 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1Br | Cl.Cl.NCC(O)c1ccncc1 | O=C(N[Dy])c1ccc(C(F)(F)F)c(Nc2nc(NCC(O)c3ccncc3)nc(Nc3cc(F)c(F)cc3Br)n2)c1 | HSA | 0 |
13,011,892 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(-c2ccc(Cl)cc2)cs1 | Nc1cnccn1 | CC(C)(C)OC(=O)CC(Nc1nc(Nc2cnccn2)nc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1)C(=O)N[Dy] | HSA | 0 |
56,308,204 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCC1(OCCO)CCC1 | CCn1cc2cc(N)ccc2n1 | CCn1cc2cc(Nc3nc(NCC4(OCCO)CCC4)nc(NC(CC(=O)N[Dy])c4ccc(C)cc4)n3)ccc2n1 | HSA | 0 |
21,796,897 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | C=C(Cl)CN.Cl | Cc1cc(CN)c(C)[nH]1 | C=C(Cl)CNc1nc(NCc2cc(C)[nH]c2C)nc(Nc2cc(OCC)c(C(=O)N[Dy])cc2Cl)n1 | HSA | 0 |
295,151,832 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2cnccc12 | Cc1cc(C)nc(N)n1 | Cc1cc(C)nc(Nc2nc(Nc3cccc4cnccc34)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)n1 | BRD4 | 0 |
200,321,520 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]c(=O)[nH]c2c1 | COc1cc(C)c(N)cn1 | COc1cc(C)c(Nc2nc(Nc3ccc4[nH]c(=O)[nH]c4c3)nc(Nc3ccc(Cl)nc3C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
35,309,314 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | Cc1nnc(CCCN)s1.Cl | Nc1ccnc(Cl)c1 | COc1ccc(C[C@H](Nc2nc(NCCCc3nnc(C)s3)nc(Nc3ccnc(Cl)c3)n2)C(=O)N[Dy])cc1OC | HSA | 0 |
142,608,807 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCCC2)c1 | Cl.Cn1c(CN)n[nH]c1=O | Cn1c(CNc2nc(Nc3cccc(N4CCCC4)c3)nc(Nc3c(C(=O)N[Dy])cnn3CCO)n2)n[nH]c1=O | BRD4 | 0 |
181,557,956 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1Cl | Nc1ncc(F)cc1[N+](=O)[O-] | N#Cc1cc(Nc2nc(Nc3ccc(Br)cc3C(=O)N[Dy])nc(Nc3ncc(F)cc3[N+](=O)[O-])n2)ccc1Cl | sEH | 0 |
169,320,749 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(N)c(C#N)c1C | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2cc(Cl)ccc2C(=O)N[Dy])nc(Nc2sc(C)c(C)c2C#N)n1 | sEH | 0 |
221,066,869 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | Cl.Nc1cc(O)ccn1 | O=C1CCC(N2Cc3c(Nc4nc(Nc5cc(O)ccn5)nc(Nc5cncc(C(=O)N[Dy])n5)n4)cccc3C2=O)C(=O)N1 | HSA | 0 |
146,119,322 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCn1cc2cc(N)ccc2n1 | CN(CCN)C1CCOCC1 | CCn1cc2cc(Nc3nc(NCCN(C)C4CCOCC4)nc(Nc4c(Cl)cc(F)cc4C(=O)N[Dy])n3)ccc2n1 | sEH | 0 |
41,247,678 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)F)cc1 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | COc1nccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc(OC(F)F)cc2)nc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)n1 | BRD4 | 0 |
198,972,909 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1cc(CN)cn1 | Nc1cc[nH]n1 | Cn1cc(CNc2nc(Nc3cc[nH]n3)nc(Nc3ccc(Cl)cc3C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
203,021,031 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)nnc1Cl | C=C(C)C(=O)NCCN.Cl | C=C(C)C(=O)NCCNc1nc(Nc2cc(C)c(Cl)nn2)nc(Nc2ccc(I)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
8,828,659 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOC(=O)c1csc(N)n1 | Nc1cnc(Cl)cc1Cl | C=CC[C@@H](Nc1nc(Nc2nc(C(=O)OCC)cs2)nc(Nc2cnc(Cl)cc2Cl)n1)C(=O)N[Dy] | HSA | 0 |
175,966,998 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(CC(N)=O)CO1 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(NCC3CC(CC(N)=O)CO3)nc(Nc3cc(F)ccc3C(=O)N[Dy])n2)n[nH]1 | BRD4 | 0 |
11,779,181 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ccc(-n2cccc2)cc1 | Cl.NCc1nc2ccccc2c(=O)[nH]1 | CC(=O)c1ccc(C[C@H](Nc2nc(NCc3nc4ccccc4c(=O)[nH]3)nc(Nc3ccc(-n4cccc4)cc3)n2)C(=O)N[Dy])cc1 | sEH | 0 |
144,717,578 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1CO | Nc1ccncc1[N+](=O)[O-] | O=C(N[Dy])c1nc(Cl)c(Cl)c(Nc2nc(Nc3ccc(F)cc3CO)nc(Nc3ccncc3[N+](=O)[O-])n2)c1Cl | sEH | 0 |
192,078,408 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cc1[nH][nH]c(=O)c1CCN | Cn1ccc(S(=O)(=O)NCCN)c1 | Cc1[nH][nH]c(=O)c1CCNc1nc(NCCNS(=O)(=O)c2ccn(C)c2)nc(Nc2ccc(C(=O)N[Dy])cc2O)n1 | BRD4 | 0 |
111,552,752 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(CN)oc1C.Cl.Cl | N#Cc1ccc2nc(N)sc2c1 | Cc1nc(CNc2nc(Nc3nc4ccc(C#N)cc4s3)nc(N[C@H](C(=O)N[Dy])C3CC3)n2)oc1C | sEH | 0 |
237,109,300 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cn1cncc1C(CN)N1CCCC1 | Nc1nccs1 | Cn1cncc1C(CNc1nc(Nc2nccs2)nc(NC(CC(=O)N[Dy])c2ccc(Br)cc2)n1)N1CCCC1 | HSA | 0 |
263,744,583 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | COC(=O)c1c[nH]c(C(=O)OC)c1N | CCN(CCCNc1nc(Nc2c(C(=O)OC)c[nH]c2C(=O)OC)nc(N[C@H](CC(=O)N[Dy])Cc2c(F)c(F)c(F)c(F)c2F)n1)S(C)(=O)=O | BRD4 | 0 |
15,392,821 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | CN(C)c1ncccc1CN.Cl.Cl | Cc1cc(N)nnc1Cl | Cc1cc(Nc2nc(NCc3cccnc3N(C)C)nc(N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C(=O)N[Dy])n2)nnc1Cl | HSA | 0 |
182,019,821 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC1(F)CCN(CCN)C1.Cl.Cl | COC(=O)c1ccc(N)cc1C | COC(=O)c1ccc(Nc2nc(NCCN3CCC(C)(F)C3)nc(Nc3ccc(C(=O)N[Dy])c(C(=O)O)c3)n2)cc1C | sEH | 0 |
34,325,097 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCC1(F)CCOC1 | Cc1csc(N)n1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCC3(F)CCOC3)nc(Nc3nc(C)cs3)n2)c1 | BRD4 | 0 |
241,676,193 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1 | Nc1cccc(N2CCOCC2)c1 | O=C(COC[C@H]1CCCN1c1nc(Nc2cccc(N3CCOCC3)c2)nc(Nc2ccc(F)c(Cl)c2)n1)N[Dy] | BRD4 | 0 |
241,130,152 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cc(F)c1 | NCc1cnc(-c2ccccc2)o1 | Cc1cc(F)cc(Nc2nc(NCc3cnc(-c4ccccc4)o3)nc(N3CCC[C@@H]3COCC(=O)N[Dy])n2)c1 | HSA | 0 |
213,960,250 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(CCN)s1.Cl.Cl | Cl.Cl.NCCn1cc(C2CC2)nn1 | Cc1cnc(CCNc2nc(NCCn3cc(C4CC4)nn3)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)s1 | HSA | 0 |
25,755,853 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | N#Cc1c(N)cccc1F | NCc1cc(F)cc(F)c1 | CN(c1nc(NCc2cc(F)cc(F)c2)nc(Nc2cccc(F)c2C#N)n1)[C@@H](CC1CCCCC1)C(=O)N[Dy] | HSA | 0 |
120,203,497 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cnc1Br | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(Nc3cnc(Br)c(C)c3)nc(N[C@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)[nH]1 | HSA | 0 |
78,208,909 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | Nc1ncnc2c1ncn2C1CCCCO1 | O=C(N[Dy])C1(Nc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(Nc3ncnc4c3ncn4C3CCCCO3)n2)CCCC1 | HSA | 0 |
277,274,190 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)CC1CC1 | NCc1cc2c(s1)CCSC2 | O=C(C[C@H]1Cc2ccccc2CN1c1nc(NCc2cc3c(s2)CCSC3)nc(NCC(F)(F)CC2CC2)n1)N[Dy] | BRD4 | 0 |
172,345,290 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCOC1 | Cc1cscc1CN | COC(CNc1nc(NCc2cscc2C)nc(Nc2cc(F)c(Br)cc2C(=O)N[Dy])n1)C1CCOC1 | BRD4 | 0 |
137,027,709 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccn1 | Nc1cncc(F)c1 | O=C(N[Dy])c1cc(Cl)c(Br)c(F)c1Nc1nc(Nc2cncc(F)c2)nc(Nc2cc(Br)ccn2)n1 | BRD4 | 0 |
222,386,673 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | COc1nc(C)ccc1CN | CCSCCNc1nc(NCc2ccc(C)nc2OC)nc(Nc2nc(-c3ccc(C(=O)N[Dy])cc3)cs2)n1 | BRD4 | 0 |
36,913,057 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ccc2c(c1)COC2=O | Cl.Cl.NCC(=O)NCCN1CCOCC1 | COc1ccc(Nc2nc(NCC(=O)NCCN3CCOCC3)nc(Nc3ccc4c(c3)COC4=O)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
15,522,570 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | COc1ccc(N)cn1 | Cc1cscc1CN | COc1ccc(Nc2nc(NCc3cscc3C)nc(N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
100,752,638 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc2n1CCOCC2 | C[Si](C)(C)C#Cc1ccc(N)cn1 | C[Si](C)(C)C#Cc1ccc(Nc2nc(NCc3nnc4n3CCOCC4)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)cn1 | sEH | 0 |
11,540,006 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | Nc1nc(=O)[nH]cc1Br | CC(=O)c1ccc(C[C@H](Nc2nc(NCc3ccc(-c4nnn[nH]4)cc3)nc(Nc3nc(=O)[nH]cc3Br)n2)C(=O)N[Dy])cc1 | sEH | 0 |
38,163,607 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | Cc1ccc(CN)nc1C.Cl.Cl | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2ccc(C)c(C)n2)nc(Nc2ccc3c(cnn3C(=O)OC(C)(C)C)c2)n1 | HSA | 0 |
73,385,859 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(F)c(N)c1 | COc1cc2nc(Cl)nc(N)c2cc1OC | COc1cc2nc(Cl)nc(Nc3nc(Nc4cc(C)ccc4F)nc(NC(CCc4ccccc4)C(=O)N[Dy])n3)c2cc1OC | BRD4 | 0 |
272,393,858 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | CC(C)(C#N)c1ccc(Nc2nc(NCc3cn4cc(Br)ccc4n3)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)cc1 | sEH | 0 |
274,304,769 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Nc1cc(C(F)(F)F)cnc1Cl | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(Nc3cc(C(F)(F)F)cnc3Cl)nc(N[C@@H](CC(=O)N[Dy])c3ccc(F)cc3)n2)[nH]n1 | BRD4 | 0 |
216,694,120 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2nsnc2c1 | Cc1cnc(CN)o1.Cl | Cc1cnc(CNc2nc(Nc3ccc4nsnc4c3)nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])n2)o1 | HSA | 0 |
49,128,224 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ccc(O)c(N)c1 | COc1cccc(-c2cc(N)on2)c1 | CCOC(=O)c1ccc(O)c(Nc2nc(Nc3cc(-c4cccc(OC)c4)no3)nc(Nc3c(C)cc(Br)cc3C(=O)N[Dy])n2)c1 | sEH | 0 |
234,442,104 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | COC(C)(CN)C1CC1 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | COC(C)(CNc1nc(NCCOc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)n2)nc(N2CC(C(=O)N[Dy])C2)n1)C1CC1 | BRD4 | 0 |
39,336,328 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | CCOC(CN)CN(C)C | Cl.NCC1(F)CCCCC1 | CCOC(CNc1nc(NCC2(F)CCCCC2)nc(Nc2cccc(OC)c2C(=O)N[Dy])n1)CN(C)C | HSA | 0 |
37,907,948 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cc(F)c(F)cc1Br | NCc1cccc(C(=O)N2CCCC2)c1 | COc1ccc([C@H](Nc2nc(NCc3cccc(C(=O)N4CCCC4)c3)nc(Nc3cc(F)c(F)cc3Br)n2)C(=O)N[Dy])cc1 | sEH | 0 |
4,656,514 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1nc(Cl)ncc1N | CC1CN(c2cc(CN)ccn2)CCO1 | C#CC[C@H](Nc1nc(NCc2ccnc(N3CCOC(C)C3)c2)nc(Nc2cnc(Cl)nc2OC)n1)C(=O)N[Dy] | HSA | 0 |
135,301,749 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(CN)CC(N)=O.Cl | Nc1ncc(-c2ccccc2)s1 | COC(CNc1nc(Nc2ncc(-c3ccccc3)s2)nc(Nc2c(Br)cccc2C(=O)N[Dy])n1)CC(N)=O | BRD4 | 0 |
177,701,495 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(CN)CN(C)C | NCCS(=O)Cc1ccccc1 | CCOC(CNc1nc(NCCS(=O)Cc2ccccc2)nc(Nc2cc([N+](=O)[O-])ccc2C(=O)N[Dy])n1)CN(C)C | sEH | 0 |
81,991,263 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)n1 | NCc1ccon1 | COc1cccc(Nc2nc(NCc3ccon3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n1 | BRD4 | 0 |
51,083,056 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cn[nH]c2c1 | COc1ccc([N+](=O)[O-])c(N)n1 | COc1ccc([N+](=O)[O-])c(Nc2nc(Nc3ccc4cn[nH]c4c3)nc(Nc3ccc(C(=O)N[Dy])cc3C)n2)n1 | HSA | 0 |
127,592,680 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCS(=O)(=O)N1CC(CN)C1.Cl | Nc1ccc(Br)c(F)n1 | CCS(=O)(=O)N1CC(CNc2nc(Nc3ccc(Br)c(F)n3)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)C1 | HSA | 0 |
63,168,026 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Nc1nccc2cccnc12 | Cc1cc(=O)oc2cc(N)ccc12 | Cc1cc(=O)oc2cc(Nc3nc(Nc4nccc5cccnc45)nc(N[C@H](Cc4cn(C)c5ccccc45)C(=O)N[Dy])n3)ccc12 | sEH | 0 |
242,215,618 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | Cc1cc(F)ncc1CN | N#Cc1ccnc(N)c1 | Cc1cc(F)ncc1CNc1nc(Nc2cc(C#N)ccn2)nc(Nc2nc(-c3cccc(OCC(=O)N[Dy])c3)cs2)n1 | HSA | 0 |
270,526,955 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)c(N)s1 | COc1cc(F)ccc1N | COc1cc(F)ccc1Nc1nc(Nc2sc(C)cc2C#N)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | sEH | 0 |
81,196,722 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CNC(=O)C1 | Cn1c(N)cc(=O)n(C)c1=O | Cn1c(Nc2nc(NCC3CNC(=O)C3)nc(NC3(C(=O)N[Dy])CCc4ccccc43)n2)cc(=O)n(C)c1=O | BRD4 | 0 |
147,597,219 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(NCc2nnc(C3CCOC3)[nH]2)nc(Nc2c(Cl)cccc2C(=O)N[Dy])n1 | BRD4 | 0 |
183,235,035 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1scnc1N | Nc1ncco1 | COC(=O)c1scnc1Nc1nc(Nc2ccc(C(=O)N[Dy])c(C(F)(F)F)c2)nc(Nc2ncco2)n1 | BRD4 | 0 |
169,224,910 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cc(Cl)c1 | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(Nc2cc(C)cc(Cl)c2)nc(Nc2cc(Cl)ccc2C(=O)N[Dy])n1 | HSA | 0 |
138,585,376 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | COCc1ccc(N)cc1 | Cl.Cl.NCc1ncc[nH]1 | COCc1ccc(Nc2nc(NCc3ncc[nH]3)nc(Nc3c(C(=O)N[Dy])ccc4ccccc34)n2)cc1 | HSA | 0 |
127,457,691 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nnc(S)s1 | Cl.Cl.NCc1nc2c(s1)CCC2 | O=C(N[Dy])[C@@H](Cc1ccccc1Cl)Nc1nc(NCc2nc3c(s2)CCC3)nc(Nc2nnc(S)s2)n1 | BRD4 | 0 |
250,518,127 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | Nc1cnc(Cl)cn1 | O=C(C[C@@H](Cc1ccc(I)cc1)Nc1nc(Nc2cnc(Cl)cn2)nc(Nc2nc(-c3ccc(F)cc3)cs2)n1)N[Dy] | HSA | 0 |
287,684,336 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(F)(F)CN.Cl | CC(O)CCN | CC(O)CCNc1nc(NCC(C)(F)F)nc(N2C3CCCCC3C[C@@H]2C(=O)N[Dy])n1 | sEH | 0 |
77,062,589 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | Nc1ccnc(Cl)n1 | O=C(N[Dy])C1(Nc2nc(NCc3c(F)cccc3N3CCCC3)nc(Nc3ccnc(Cl)n3)n2)CCC1 | sEH | 0 |
211,138,474 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | COc1cc2nc(Cl)nc(N)c2cc1OC | COc1cc2nc(Cl)nc(Nc3nc(Nc4cc(F)c(F)cc4[N+](=O)[O-])nc(Nc4cccc(C(=O)N[Dy])c4C(=O)O)n3)c2cc1OC | HSA | 0 |
259,283,235 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Nc1ncncc1Br | CN1CCN(Cc2cccc(N)c2)CC1 | CN1CCN(Cc2cccc(Nc3nc(Nc4ncncc4Br)nc(N[C@H](CC(=O)N[Dy])c4cccc(Cl)c4)n3)c2)CC1 | BRD4 | 0 |
57,506,398 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cc(Cl)c(O)c(Cl)c1 | Nc1ncnc(=O)[nH]1 | Cc1ccc(C[C@H](Nc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(Nc3ncnc(=O)[nH]3)n2)C(=O)N[Dy])cc1 | HSA | 0 |
177,955,839 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(-c2ccccc2)n1 | Nc1ncc(Cl)nc1Cl | Cc1cc(Nc2nc(Nc3cc([N+](=O)[O-])ccc3C(=O)N[Dy])nc(Nc3ncc(Cl)nc3Cl)n2)n(-c2ccccc2)n1 | BRD4 | 0 |
140,452,941 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | Cc1nnc(CCCN)s1.Cl | Cc1nnc(CCCNc2nc(Nc3cccnc3[N+](=O)[O-])nc(Nc3c(C(=O)O)cccc3C(=O)N[Dy])n2)s1 | BRD4 | 0 |
34,351,547 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCC1Cc2ccccc2C1 | Cc1cc2cc(CN)ccc2[nH]1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(NCC3Cc4ccccc4C3)n2)c1 | sEH | 0 |
221,040,831 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCO2 | NCc1cnc(N2CCOCC2)c(F)c1 | O=C(N[Dy])c1cncc(Nc2nc(NCc3cnc(N4CCOCC4)c(F)c3)nc(Nc3ccc4c(c3)OCO4)n2)n1 | BRD4 | 0 |
250,201,549 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccnc1N | Cc1cnc(CN)o1.Cl | Cc1cnc(CNc2nc(Nc3ncccc3C#N)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)o1 | HSA | 0 |
119,764,979 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cn1 | CC(O)(CN)c1ccsc1 | CC(O)(CNc1nc(Nc2cnc(Cl)cn2)nc(N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[Dy])n1)c1ccsc1 | sEH | 0 |
211,764,165 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | CC1Cc2cc(CN)ccc2O1 | Cc1cccc(OCCCNc2nc(NCc3ccc4c(c3)CC(C)O4)nc(Nc3cccc(Cl)c3C(=O)N[Dy])n2)c1C | BRD4 | 0 |
106,580,263 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1F | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | O=C(N[Dy])[C@H](Cc1cccs1)Nc1nc(NC[C@@H]2CCO[C@@H]2c2nc(C3CC3)no2)nc(Nc2ccc(F)c(Cl)c2F)n1 | HSA | 0 |
159,014,120 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | Cl.NCC1(F)CCCCC1 | O=C(N[Dy])c1cc(F)c(Br)cc1Nc1nc(NCC2(F)CCCCC2)nc(Nc2nc(Cl)ccc2Cl)n1 | sEH | 0 |
142,491,605 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)c(F)c1 | COc1c(N)ncnc1Cl | COc1c(Cl)ncnc1Nc1nc(Nc2cc(F)c(F)c(F)c2)nc(Nc2c(C(=O)N[Dy])cnn2CCO)n1 | sEH | 0 |
159,477,233 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | Cc1cc(CN)cc(Cl)n1.Cl.Cl | Cc1cc(CNc2nc(Nc3cc(Br)cc(C(=O)N[Dy])c3)nc(Nc3cnccc3C)n2)cc(Cl)n1 | sEH | 0 |
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