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 |
|---|---|---|---|---|---|---|
7,611,961 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nccnc1Br | COc1ccccc1-c1nnc(N)s1 | C=CCC(Nc1nc(Nc2nnc(-c3ccccc3OC)s2)nc(Nc2nccnc2Br)n1)C(=O)N[Dy] | HSA | 0 |
140,203,985 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC2CC2C1 | Nc1n[nH]c2cc(F)ccc12 | O=C(O)c1cccc(C(=O)N[Dy])c1Nc1nc(NCC2CCC3CC3C2)nc(Nc2n[nH]c3cc(F)ccc23)n1 | sEH | 0 |
87,395,759 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)c(Cl)cc1N | Cl.NCCNC(=O)c1ccno1 | COc1cc(F)c(Cl)cc1Nc1nc(NCCNC(=O)c2ccno2)nc(N[C@@H](C/C=C/c2ccccc2)C(=O)N[Dy])n1 | sEH | 0 |
236,658,433 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | COc1cc(CN)c(Br)cn1 | NCC1(CO)CC=CC1 | COc1cc(CNc2nc(NCC3(CO)CC=CC3)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)c(Br)cn1 | HSA | 0 |
260,878,831 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Cl.Cl.NCc1ccc[n+]([O-])c1 | COC(C)(CCN)OC | COC(C)(CCNc1nc(NCc2ccc[n+]([O-])c2)nc(N[C@H](CC(=O)N[Dy])c2cccs2)n1)OC | HSA | 0 |
68,561,336 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ccncc1[N+](=O)[O-] | Cc1cc(N)ccc1F | Cc1cc(Nc2nc(Nc3ccc(C#N)cc3C(=O)N[Dy])nc(Nc3ccncc3[N+](=O)[O-])n2)ccc1F | sEH | 0 |
114,720,199 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Cc1c(CN)oc2ccc(F)cc12.Cl | Nc1cnc(Cl)cc1Cl | Cc1c(CNc2nc(Nc3cnc(Cl)cc3Cl)nc(N[C@H](C(=O)N[Dy])c3ccsc3)n2)oc2ccc(F)cc12 | HSA | 0 |
219,137,470 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CN)CC1 | CC(CN)Oc1ccc(Cl)cc1 | CC(CNc1nc(NCC(=O)N2CCN(C)CC2)nc(Nc2cnc(Cl)cc2C(=O)N[Dy])n1)Oc1ccc(Cl)cc1 | HSA | 0 |
274,608,740 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | CC(F)(F)CN.Cl | Nc1cc(F)c(F)cc1Br | CC(F)(F)CNc1nc(Nc2cc(F)c(F)cc2Br)nc(N[C@@H](CC(=O)N[Dy])c2cccc(Cl)c2Cl)n1 | sEH | 0 |
275,310,898 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | NCCC1CSC1 | Cn1nnc(N)n1 | Cn1nnc(Nc2nc(NCCC3CSC3)nc(N[C@@H](CC(=O)N[Dy])c3cccc(Cl)c3Cl)n2)n1 | HSA | 0 |
9,704,063 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | Cc1ccc(CN)nc1C.Cl.Cl | C=CC[C@@H](Nc1nc(NCc2ccc(C)c(C)n2)nc(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)n1)C(=O)N[Dy] | sEH | 0 |
71,559,956 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | NCC1(O)CCSC1 | CCS(=O)(=O)N1CC(CN)C1.Cl | CCS(=O)(=O)N1CC(CNc2nc(NCC3(O)CCSC3)nc(N[C@@H](CCC(=O)OC3CCCCC3)C(=O)N[Dy])n2)C1 | sEH | 0 |
294,066,028 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ncccc12 | Nc1nc2ccc(Cl)cc2o1 | O=C(N[Dy])[C@H]1Cc2ccccc2CN1c1nc(Nc2nc3ccc(Cl)cc3o2)nc(Nc2cccc3ncccc23)n1 | HSA | 0 |
128,689,052 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | CN(C)C(=O)C1CCC(CN)O1.Cl | NCc1cnc(N2CCOCC2)c(F)c1 | CN(C)C(=O)C1CCC(CNc2nc(NCc3cnc(N4CCOCC4)c(F)c3)nc(N[C@H]3C=C[C@@H](C(=O)N[Dy])C3)n2)O1 | sEH | 0 |
272,048,141 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | Nc1ccc(Cl)c(C(F)(F)F)c1 | O=C(C[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCCC2SCCS2)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1)N[Dy] | sEH | 0 |
147,719,618 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | NCc1cnc(-c2ccccc2)s1 | O=C(N[Dy])c1cccc(Cl)c1Nc1nc(NCc2ccc(-c3c[nH]c(=O)[nH]c3=O)cc2)nc(NCc2cnc(-c3ccccc3)s2)n1 | sEH | 0 |
44,607,729 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(-c2ccc(F)cc2)cs1 | Cn1nccc1N | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(Nc2nc(-c3ccc(F)cc3)cs2)nc(Nc2ccnn2C)n1)C(=O)N[Dy] | BRD4 | 0 |
82,394,072 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cn1cc(CN)cn1 | NCc1nc(-c2ccsc2)no1 | Cn1cc(CNc2nc(NCc3nc(-c4ccsc4)no3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cn1 | sEH | 0 |
47,763,849 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)nc1 | CC1CN(c2cc(CN)ccn2)CCO1 | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCc2ccnc(N3CCOC(C)C3)c2)nc(Nc2ccc(F)nc2)n1 | BRD4 | 0 |
244,031,314 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | Nc1noc2ccc(F)cc12 | O=C(C[C@@H](Cc1ccc(Br)cc1)Nc1nc(Nc2ncncc2Br)nc(Nc2noc3ccc(F)cc23)n1)N[Dy] | HSA | 0 |
231,230,352 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(Cl)c(N)c1.Cl | NCc1nc(-c2ccsc2)no1 | COc1ccc(Cl)c(Nc2nc(NCc3nc(-c4ccsc4)no3)nc(Nc3ncc(C(=O)N[Dy])s3)n2)c1 | BRD4 | 0 |
230,266,940 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(Cl)c(N)c1 | NCc1cn2cccc(F)c2n1 | Cc1ccc(Cl)c(Nc2nc(NCc3cn4cccc(F)c4n3)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)c1 | sEH | 0 |
288,597,288 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | Nc1nc(Cl)cc(Cl)n1 | O=C(N[Dy])[C@H]1CC2CCCCC2N1c1nc(Nc2ccc3ncoc3c2)nc(Nc2nc(Cl)cc(Cl)n2)n1 | BRD4 | 0 |
72,697,274 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | Cl.NCC(F)(F)C1CC1 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(NC[C@@H]2C[C@@H]3C=C[C@H]2C3)nc(NCC(F)(F)C2CC2)n1 | sEH | 0 |
98,209,759 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | Cl.NCC1CC2CC1C1CC21 | CN1CCO[C@@H](CNc2nc(NCC3CC4CC3C3CC43)nc(N[C@@H](Cc3ccc(F)cc3)C(=O)N[Dy])n2)[C@@H]1c1cnn(C)c1 | HSA | 0 |
59,610,645 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCN1CCC2(C1)OCCO2 | Nc1ccc(F)c(Cl)c1F | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCCN2CCC3(C2)OCCO3)nc(Nc2ccc(F)c(Cl)c2F)n1 | BRD4 | 0 |
223,561,445 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | COC1CCC(CCN)CC1 | COc1ccnc(N)n1 | COc1ccnc(Nc2nc(NCCC3CCC(OC)CC3)nc(Nc3nc(C(F)(F)F)c(C(=O)N[Dy])s3)n2)n1 | sEH | 0 |
154,178,367 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2CC1C1CC21 | NCC1(CO)CC=CC1 | O=C(N[Dy])c1cccc(I)c1Nc1nc(NCC2CC3CC2C2CC32)nc(NCC2(CO)CC=CC2)n1 | BRD4 | 0 |
44,172,099 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCCCN1C(=O)c2ccccc2C1=O | NCc1ccsc1 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCCCCN2C(=O)c3ccccc3C2=O)nc(NCc2ccsc2)n1)C(=O)N[Dy] | BRD4 | 0 |
23,810,560 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(O)cn1 | COc1ccc(C(CN)N2CCOCC2)cc1OC | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCC(c2ccc(OC)c(OC)c2)N2CCOCC2)nc(Nc2ccc(O)cn2)n1 | HSA | 0 |
89,053,010 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)n1 | Nc1ccc(Cl)c(C(F)(F)F)c1 | O=C(N[Dy])[C@H](CC1CC1)Nc1nc(NCc2cccc(C(F)(F)F)n2)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1 | sEH | 0 |
131,982,870 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN1CCN(c2ccc(N)cc2F)CC1 | NCc1cc(C(F)F)on1 | CN1CCN(c2ccc(Nc3nc(NCc4cc(C(F)F)on4)nc(N[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)cc2F)CC1 | BRD4 | 0 |
270,478,877 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)cn1 | Nc1ccc2nsnc2c1 | COc1cnc(Nc2nc(Nc3ccc4nsnc4c3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)cn1 | sEH | 0 |
104,615,823 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | CC(C)(C)OC(=O)N1CCN(c2ccccc2Nc2nc(NCC(=O)NCCN3CCOCC3)nc(N[C@@H](Cc3ccco3)C(=O)N[Dy])n2)CC1 | BRD4 | 0 |
190,627,001 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)nc1Cl | Cc1ccc(CN)nc1C.Cl.Cl | Cc1ccc(CNc2nc(Nc3ccc(C(=O)N[Dy])cc3Cl)nc(Nc3ncc(Cl)nc3Cl)n2)nc1C | sEH | 0 |
160,052,380 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | O=C1CCC(N2Cc3c(Nc4nc(Nc5cc(Br)cc(C(=O)N[Dy])c5)nc(Nc5nc6cc([N+](=O)[O-])ccc6[nH]5)n4)cccc3C2=O)C(=O)N1 | HSA | 0 |
237,187,093 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | NCCC1SCCS1 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | O=C(CC(Nc1nc(NCCC2SCCS2)nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)n1)c1ccc(Br)cc1)N[Dy] | HSA | 0 |
219,114,949 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCS(=O)(=O)N1CC(CN)C1.Cl | Cc1cc(N)n(-c2ccccc2)n1 | CCS(=O)(=O)N1CC(CNc2nc(Nc3cnc(Cl)cc3C(=O)N[Dy])nc(Nc3cc(C)nn3-c3ccccc3)n2)C1 | HSA | 0 |
146,596,834 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccccc1F | CN(Cc1ccco1)Cc1ccccc1CN | CN(Cc1ccco1)Cc1ccccc1CNc1nc(NCCNC(=O)c2ccccc2F)nc(Nc2c(Cl)cc(F)cc2C(=O)N[Dy])n1 | HSA | 0 |
216,168,109 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nncn1CCCN.Cl | Cl.NCCS(=O)(=O)Nc1ccccc1 | Cc1nncn1CCCNc1nc(NCCS(=O)(=O)Nc2ccccc2)nc(Nc2ccccc2C(=O)c2ccccc2C(=O)N[Dy])n1 | HSA | 0 |
31,687,917 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | CCC1COCCN1CCN.Cl.Cl | COC(=O)c1sccc1N | CCC1COCCN1CCNc1nc(Nc2ccsc2C(=O)OC)nc(Nc2cc(OC)cc(OC)c2C(=O)N[Dy])n1 | BRD4 | 0 |
124,424,144 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | NCc1ccc(CN2CCCC2=O)cc1 | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)nn1 | sEH | 0 |
157,197,483 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)CC(O)CN.Cl | Cl.NCCCNC(=O)c1ccc(F)cc1 | CS(=O)CC(O)CNc1nc(NCCCNC(=O)c2ccc(F)cc2)nc(Nc2cc(Br)c(Cl)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
292,977,668 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | Cl.NCCn1cnnn1 | O=C(N[Dy])[C@H]1C[C@H](O)CN1c1nc(NCCn2cnnn2)nc(Nc2cccc3ocnc23)n1 | sEH | 0 |
290,099,637 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | COc1c(F)cc(N)cc1F | COc1nc(Cl)ncc1Nc1nc(Nc2cc(F)c(OC)c(F)c2)nc(N2CC[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
164,777,277 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1[N+](=O)[O-] | Cl.Cl.NCC1CCN(C(N)=O)C1 | COc1ccc(Nc2nc(NCC3CCN(C(N)=O)C3)nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)n2)cc1[N+](=O)[O-] | BRD4 | 0 |
128,058,264 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | Cl.NCc1ncon1 | O=C(N[Dy])[C@@H](Cc1csc2ccccc12)Nc1nc(NCCCCN2C(=O)c3ccccc3C2=O)nc(NCc2ncon2)n1 | BRD4 | 0 |
80,336,377 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(F)cc(F)c1 | CN1CC2(CCC1CN)CC2.Cl.Cl | CN1CC2(CCC1CNc1nc(NCc3cc(F)cc(F)c3)nc(NC3(C(=O)N[Dy])CCOCC3)n1)CC2 | HSA | 0 |
169,296,299 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(O)c(N)c1 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | Cc1cnc(O)c(Nc2nc(NCc3ccc(-c4nnn[nH]4)cc3)nc(Nc3cc(Cl)ccc3C(=O)N[Dy])n2)c1 | sEH | 0 |
176,902,568 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | Cc1ccccc1-c1csc(Nc2nc(NCCc3c[nH]c4cc(Cl)ccc34)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)n1 | sEH | 0 |
233,836,448 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cn1ccnc1N | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | Cn1ccnc1Nc1nc(Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)nc(N2CCC(C(=O)N[Dy])C2)n1 | sEH | 0 |
146,286,547 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ncc(N)cn1 | NCc1nc2c(s1)CCCC2 | COc1ncc(Nc2nc(NCc3nc4c(s3)CCCC4)nc(Nc3c(Cl)cc(F)cc3C(=O)N[Dy])n2)cn1 | HSA | 0 |
90,614,623 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cscc1N.Cl | CSCc1nnc(CN)[nH]1.Cl | COC(=O)c1cscc1Nc1nc(NCc2nnc(CSC)[nH]2)nc(N[C@@H](Cc2c(F)c(F)c(F)c(F)c2F)C(=O)N[Dy])n1 | HSA | 0 |
216,491,611 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCCCN1CCCC1 | NCCOc1cccnc1 | O=C(N[Dy])c1ccccc1C(=O)c1ccccc1Nc1nc(NCCCCN2CCCC2)nc(NCCOc2cccnc2)n1 | HSA | 0 |
96,652,325 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | Cc1ccnc(Cl)c1N | Cc1ccnc(Cl)c1Nc1nc(NCC[C@@H]2COC[C@H]2O)nc(N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[Dy])n1 | sEH | 0 |
256,461,183 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Cc1nc(N)ccc1[N+](=O)[O-] | NCC1(O)CCCC1 | Cc1nc(Nc2nc(NCC3(O)CCCC3)nc(N[C@H](CC(=O)N[Dy])c3ccc(C(F)(F)F)cc3)n2)ccc1[N+](=O)[O-] | BRD4 | 0 |
291,739,495 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(C(F)(F)F)cnc1Cl | Cc1ccc(Cl)c(N)c1 | Cc1ccc(Cl)c(Nc2nc(Nc3cc(C(F)(F)F)cnc3Cl)nc(N3CCOC[C@@H]3C(=O)N[Dy])n2)c1 | HSA | 0 |
269,833,148 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CCOC1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(C[C@H](Cc1ccc(F)cc1)Nc1nc(NCC2(CO)CCOC2)nc(NCC2(O)C3C4CC5C6C4CC3C6C52)n1)N[Dy] | sEH | 0 |
230,151,746 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | NCc1cccc(N2CCOCC2)c1 | COc1ccc(O)c(Nc2nc(NCc3cccc(N4CCOCC4)c3)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)c1 | sEH | 0 |
83,263,015 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Nc1nc2cccc(Br)n2n1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3CCN(CC(F)F)CC3)nc(Nc3nc4cccc(Br)n4n3)n2)CC1 | HSA | 0 |
184,263,752 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | CN(C)c1ncccc1CN.Cl.Cl | Nc1ccc(F)c([N+](=O)[O-])c1 | CN(C)c1ncccc1CNc1nc(Nc2ccc(C(=O)N[Dy])c(Cl)c2)nc(Nc2ccc(F)c([N+](=O)[O-])c2)n1 | sEH | 0 |
56,455,583 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ccc(CC2COC(=O)N2)cc1 | Nc1cc(F)c(F)c(F)c1 | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(Nc3ccc(CC4COC(=O)N4)cc3)nc(Nc3cc(F)c(F)c(F)c3)n2)cc1 | sEH | 0 |
79,068,771 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | COc1ncc(N)cn1 | COc1ncc(Nc2nc(NCCc3c[nH]c4cc(Cl)ccc34)nc(NC3(C(=O)N[Dy])CCCCC3)n2)cn1 | BRD4 | 0 |
75,148,207 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])cn1 | Nc1nccc(-c2cccnc2)n1 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(Nc2ncc([N+](=O)[O-])cn2)nc(Nc2nccc(-c3cccnc3)n2)n1 | HSA | 0 |
194,049,993 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | CCON(C)C(=O)CN.Cl | Cl.NCCS(=O)(=O)Nc1ccccc1 | CCON(C)C(=O)CNc1nc(NCCS(=O)(=O)Nc2ccccc2)nc(Nc2ccc(C(=O)N[Dy])cn2)n1 | BRD4 | 0 |
72,238,018 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(CN)oc2ccc(F)cc12.Cl | CCOc1cc(N)ccn1 | CCOc1cc(Nc2nc(NCc3oc4ccc(F)cc4c3C)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)ccn1 | HSA | 0 |
99,111,961 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])s1 | Cl.NCC1(F)CCOC1 | O=C(N[Dy])[C@H](Cc1ccc(F)cc1)Nc1nc(NCC2(F)CCOC2)nc(Nc2ncc([N+](=O)[O-])s2)n1 | HSA | 0 |
81,514,364 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(F)c1 | N#Cc1cnc2c(C#N)cnn2c1N | N#Cc1cnc2c(C#N)cnn2c1Nc1nc(Nc2ccc(Cl)c(F)c2)nc(NC2(C(=O)N[Dy])CCc3ccccc32)n1 | sEH | 0 |
99,781,974 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | CN1CCN(c2ccc(N)cc2F)CC1 | CN1CCN(c2ccc(Nc3nc(NCc4ccc(-c5c[nH]c(=O)[nH]c5=O)cc4)nc(N[C@@H](Cc4ccc(F)cc4F)C(=O)N[Dy])n3)cc2F)CC1 | BRD4 | 0 |
5,516,331 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC1(C)CC(CCN)C(=O)N1.Cl | NCc1ccc(Oc2cccnc2)c(F)c1 | C=CCC(CC=C)(Nc1nc(NCCC2CC(C)(C)NC2=O)nc(NCc2ccc(Oc3cccnc3)c(F)c2)n1)C(=O)N[Dy] | BRD4 | 0 |
94,959,695 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | COC(=O)c1cc(Nc2nc(Nc3cccc4c(=O)[nH][nH]c(=O)c34)nc(N[C@@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)ccc1F | sEH | 0 |
38,487,520 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | NCCc1nccc(C2CC2)n1 | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCCc2nccc(C3CC3)n2)nc(NCc2cnc(F)cc2C)n1 | HSA | 0 |
135,620,235 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(=O)[nH]c1=O | Nc1nnn[nH]1 | Cn1cc(CNc2nc(Nc3nnn[nH]3)nc(Nc3c(Br)cccc3C(=O)N[Dy])n2)c(=O)[nH]c1=O | BRD4 | 0 |
80,179,870 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc[nH]1 | Nc1nc2cc(Br)ccn2n1 | O=C(N[Dy])C1(Nc2nc(NCc3ccc[nH]3)nc(Nc3nc4cc(Br)ccn4n3)n2)CCOCC1 | HSA | 0 |
168,852,155 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | CC(CN)Sc1ccccc1 | CC(CNc1nc(Nc2cc(Cl)cc(C(=O)N[Dy])c2)nc(Nc2nccnc2Br)n1)Sc1ccccc1 | sEH | 0 |
288,308,693 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cn1cc(CN)cn1 | Cn1c(N)cc(=O)n(C)c1=O | Cn1cc(CNc2nc(Nc3cc(=O)n(C)c(=O)n3C)nc(N3C4CCCCC4C[C@@H]3C(=O)N[Dy])n2)cn1 | sEH | 0 |
262,497,031 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)cc2)cs1 | Cc1ccnc(N)c1 | Cc1ccnc(Nc2nc(Nc3nc(-c4ccc(Cl)cc4)cs3)nc(N3CCC[C@H]3CC(=O)N[Dy])n2)c1 | HSA | 0 |
31,615,925 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | CC(=O)c1ccc(N)c(F)c1 | Cc1cc(O)ccc1N | COc1cc(Nc2nc(Nc3ccc(O)cc3C)nc(Nc3ccc(C(C)=O)cc3F)n2)c(C(=O)N[Dy])c(OC)c1 | sEH | 0 |
168,401,013 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | Nc1cc(-c2cccc(Br)c2)no1 | O=C(N[Dy])c1cc(Cl)cc(Nc2nc(NCCS(=O)(=O)c3ccc(Cl)cc3)nc(Nc3cc(-c4cccc(Br)c4)no3)n2)c1 | BRD4 | 0 |
288,246,018 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | Nc1ccc(-c2ncc[nH]2)cc1 | O=C(N[Dy])[C@H]1CC2CCCCC2N1c1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(Nc2ccc(-c3ncc[nH]3)cc2)n1 | BRD4 | 0 |
50,271,152 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCc2ccc(Oc3ccc(Cl)cc3Cl)c(C)c2)nc(Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)n1 | sEH | 0 |
72,298,393 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(CO)c1 | Nc1nc(=O)[nH]cc1Br | Cc1ccc(Nc2nc(Nc3nc(=O)[nH]cc3Br)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)c(CO)c1 | HSA | 0 |
273,094,683 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | CCC(CN)Oc1ccccc1C.Cl | CCC(CNc1nc(NCC(O)COc2ccccc2Br)nc(N[C@H](CC(=O)N[Dy])Cc2cccs2)n1)Oc1ccccc1C | BRD4 | 0 |
106,667,242 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ncccc12 | COC1(C(F)(F)CN)CCOCC1.Cl | COC1(C(F)(F)CNc2nc(Nc3cccc4ncccc34)nc(N[C@@H](Cc3cccs3)C(=O)N[Dy])n2)CCOCC1 | HSA | 0 |
251,142,211 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2CC1C1CC21 | Cl.NCCC(=O)NCc1ccccc1 | O=C(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCCC(=O)NCc2ccccc2)nc(NCC2CC3CC2C2CC32)n1)N[Dy] | HSA | 0 |
293,480,382 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Nc1cc(=O)[nH]c(=O)[nH]1 | Cc1ccccc1-n1nc(C)c(CNc2nc(Nc3cc(=O)[nH]c(=O)[nH]3)nc(N3Cc4ccccc4C[C@@H]3C(=O)N[Dy])n2)c1C | BRD4 | 0 |
28,651,897 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | C[Si](C)(C)C#Cc1ccc(N)cn1 | Cc1cc(N)cnc1Br | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc(C#C[Si](C)(C)C)nc2)nc(Nc2cnc(Br)c(C)c2)n1 | HSA | 0 |
229,706,475 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)nc1 | NCC1(CO)CCOC1 | O=C(N[Dy])c1cc(Br)cnc1Nc1nc(NCC2(CO)CCOC2)nc(Nc2ccc(F)nc2)n1 | BRD4 | 0 |
247,525,660 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC1(OC)CC(CN)C1 | Nc1nc(Cl)c2cn[nH]c2n1 | COC1(OC)CC(CNc2nc(Nc3nc(Cl)c4cn[nH]c4n3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)C1 | HSA | 0 |
79,411,667 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cn[nH]c2c1 | Cn1cc(-c2ccccc2CN)cn1 | Cn1cc(-c2ccccc2CNc2nc(Nc3ccc4cn[nH]c4c3)nc(NC3(C(=O)N[Dy])CCCCC3)n2)cn1 | sEH | 0 |
45,063,669 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(NCc3nc(C)ccc3O)nc(N3CCC[C@@]3(C)C(=O)N[Dy])n2)o1 | BRD4 | 0 |
92,219,504 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1C(F)(F)F | CC(CCN)S(C)=O | CC(CCNc1nc(Nc2ccc(C#N)c(C(F)(F)F)c2)nc(N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N[Dy])n1)S(C)=O | sEH | 0 |
229,952,816 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | Nc1ccc2cnccc2c1 | CC1(CCCCNc2nc(Nc3ccc4cnccc4c3)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)OCCO1 | sEH | 0 |
127,124,452 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CC2(CC2)CO1 | CC1(C)CC(CN)C(C)(C)O1 | CC1(C)CC(CNc2nc(NCC3CC4(CC4)CO3)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)C(C)(C)O1 | HSA | 0 |
52,255,404 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ncc(-c2ccccc2)s1 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | Cc1cc(C)c(Nc2nc(NC[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)nc(Nc3ncc(-c4ccccc4)s3)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
90,883,324 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(c2ccncc2)CC1 | NCc1ccc(Oc2cccnc2)c(F)c1 | O=C(N[Dy])[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(NCc2ccc(Oc3cccnc3)c(F)c2)nc(NCC2(c3ccncc3)CC2)n1 | HSA | 0 |
288,349,892 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1cccc(Cl)c1Cl | Nc1nc2ccccc2o1 | O=C(N[Dy])[C@H]1CC2CCCCC2N1c1nc(NCC(O)COc2cccc(Cl)c2Cl)nc(Nc2nc3ccccc3o2)n1 | sEH | 0 |
234,264,238 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | CC(C)(C#N)c1ccc(N)cc1 | Nc1cccc(N2CCOCC2)c1 | CC(C)(C#N)c1ccc(Nc2nc(Nc3cccc(N4CCOCC4)c3)nc(N3CC(C(=O)N[Dy])C3)n2)cc1 | HSA | 0 |
35,366,079 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | Cl.Cl.NCc1ccncc1C(F)(F)F | Nc1ccc2nccnc2c1Br | COc1ccc(C[C@H](Nc2nc(NCc3ccncc3C(F)(F)F)nc(Nc3ccc4nccnc4c3Br)n2)C(=O)N[Dy])cc1OC | BRD4 | 0 |
124,648,201 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(N)c(C#N)c1C | COc1cncc(N)n1 | COc1cncc(Nc2nc(Nc3sc(C)c(C)c3C#N)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)n1 | HSA | 0 |
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