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 |
|---|---|---|---|---|---|---|
202,837,986 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | Nc1ccc(Cl)nc1Cl | COC(=O)c1cncc(Nc2nc(Nc3ccc(I)cc3C(=O)N[Dy])nc(Nc3ccc(Cl)nc3Cl)n2)c1 | BRD4 | 0 |
104,842,190 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | COc1cc(CN)c(Br)cn1 | COc1cc(CNc2nc(NCc3ccc(OC)c(OC)c3C)nc(N[C@@H](Cc3ccco3)C(=O)N[Dy])n2)c(Br)cn1 | sEH | 0 |
101,733,097 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(N)c1 | Cl.NCCS(=O)(=O)C1CCOCC1 | Cc1ccnc(Nc2nc(NCCS(=O)(=O)C3CCOCC3)nc(N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)c1 | HSA | 0 |
57,197,797 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCC(=O)NCc1ccncc1 | Nc1nc(=O)[nH]cc1Br | Cc1ccc(C[C@H](Nc2nc(NCC(=O)NCc3ccncc3)nc(Nc3nc(=O)[nH]cc3Br)n2)C(=O)N[Dy])cc1 | HSA | 0 |
283,381,455 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | CCOCCCN | Cn1cc(N)cn1 | CCOCCCNc1nc(Nc2cnn(C)c2)nc(N2[C@H](C(=O)N[Dy])C[C@@H]3CCCC[C@@H]32)n1 | BRD4 | 0 |
67,035,528 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCC1CCOCC12CCCC2 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | N#Cc1ccc(C[C@H](Nc2nc(NCc3ccc(-c4nnn[nH]4)cc3)nc(NCC3CCOCC34CCCC4)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
269,223,801 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOc1cc2c(cc1CN)OC(C)C2.Cl | Cc1nn(CCN)c(C)c1Cl | CCOc1cc2c(cc1CNc1nc(NCCn3nc(C)c(Cl)c3C)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n1)OC(C)C2 | BRD4 | 0 |
26,182,473 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(C)c1nnc(CN)s1.Cl | Cl.NCc1nnc2ncccn12 | COC(=O)CC(Nc1nc(NCc2nnc(C(C)(C)C)s2)nc(NCc2nnc3ncccn23)n1)C(=O)N[Dy] | BRD4 | 0 |
22,609,383 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | NCc1ccccn1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCOc1cc(Nc2nc(NCCC3C(=O)N(Cc4ccccc4C)N=C3CC)nc(NCc3ccccn3)n2)c(Cl)cc1C(=O)N[Dy] | BRD4 | 0 |
247,579,181 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)nc1 | COc1nc(C)nc(N)n1 | COc1ccc(Nc2nc(Nc3nc(C)nc(OC)n3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)nc1 | sEH | 0 |
130,560,867 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)nc1 | Cl.NCC1CC2(C1)CC2(F)F | O=C(N[Dy])[C@H]1CCC[C@@H]1Nc1nc(NCC2CC3(C2)CC3(F)F)nc(Nc2ccc(F)nc2)n1 | BRD4 | 0 |
54,795,461 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CSCc1nnc(CN)[nH]1.Cl | Cn1c(=O)cc(N)[nH]c1=O | CSCc1nnc(CNc2nc(Nc3cc(=O)n(C)c(=O)[nH]3)nc(Nc3cc(C(=O)N[Dy])ccc3C)n2)[nH]1 | sEH | 0 |
110,961,075 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cn1 | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(Nc3ccc(N4CCOCC4)cn3)nc(N[C@@H]3CC[C@H](C(=O)N[Dy])C3)n2)ccc1Cl | BRD4 | 0 |
26,871,769 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NC1COC1 | Nc1ccc(Cl)nc1Cl | COC(=O)CC(Nc1nc(Nc2ccc(Cl)nc2Cl)nc(NC2COC2)n1)C(=O)N[Dy] | HSA | 0 |
158,923,467 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(O)CCC2 | Cl.Nc1cc(O)ccn1 | O=C(N[Dy])c1cc(F)c(Br)cc1Nc1nc(Nc2ccc3c(c2)C(O)CCC3)nc(Nc2cc(O)ccn2)n1 | BRD4 | 0 |
97,105,994 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CC(CCN)CC1=O | Nc1ncnc2c1ncn2C1CCCCO1 | CN1CC(CCNc2nc(Nc3ncnc4c3ncn4C3CCCCO3)nc(N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)CC1=O | sEH | 0 |
141,267,560 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | Nc1ccc(OC(F)F)cc1 | O=C(N[Dy])c1cnn(-c2ccc(F)cc2)c1Nc1nc(NCC(O)COc2ccccc2Br)nc(Nc2ccc(OC(F)F)cc2)n1 | sEH | 0 |
203,249,059 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | Cc1nnc(N)o1 | Cc1nnc(Nc2nc(NCCN3C(=O)SC(=Cc4cccs4)C3=O)nc(Nc3ccc(I)cc3C(=O)N[Dy])n2)o1 | HSA | 0 |
189,820,124 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)cc(OC)c1 | Nc1nc2c(s1)COCC2 | COc1cc(Nc2nc(Nc3nc4c(s3)COCC4)nc(Nc3ccc(C(=O)N[Dy])cc3Cl)n2)cc(OC)c1 | sEH | 0 |
180,853,693 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#CCOc1cccc(CN)c1.Cl | N#CC1=C(N)CCC1 | C#CCOc1cccc(CNc2nc(NC3=C(C#N)CCC3)nc(Nc3ccc(Br)cc3C(=O)N[Dy])n2)c1 | HSA | 0 |
202,399,991 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | Cc1cnc(F)c(CN)c1 | Cc1cnc(F)c(CNc2nc(Nc3cc(Br)ccc3CO)nc(Nc3ccc(F)cc3C(=O)N[Dy])n2)c1 | sEH | 0 |
101,203,049 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | Nc1cccnc1F | O=C(N[Dy])[C@H](Cc1ccc(I)cc1)Nc1nc(Nc2ccc3ncoc3c2)nc(Nc2cccnc2F)n1 | sEH | 0 |
293,294,144 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COCOCCCN | NCc1nc(-c2ccsc2)no1 | COCOCCCNc1nc(NCc2nc(-c3ccsc3)no2)nc(N2Cc3ccccc3C[C@@H]2C(=O)N[Dy])n1 | sEH | 0 |
278,837,881 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cncc(Cl)n1 | Cl.NCC1CC(CC(N)=O)CO1 | NC(=O)CC1COC(CNc2nc(Nc3ccc(CC(=O)N[Dy])cc3)nc(Nc3cncc(Cl)n3)n2)C1 | HSA | 0 |
184,251,229 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | CCS(=O)(=O)N1CC(CN)C1.Cl | Nc1nc2ccc(Cl)cc2s1 | CCS(=O)(=O)N1CC(CNc2nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)nc(Nc3nc4ccc(Cl)cc4s3)n2)C1 | HSA | 0 |
31,587,646 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Nc1nncs1 | CC(CN)Oc1ccc(Cl)cc1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCC(C)Oc3ccc(Cl)cc3)nc(Nc3nncs3)n2)cn1 | HSA | 0 |
2,868,889 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cn1ccc2cc(N)ccc21 | Nc1ccc(F)c(Cl)c1F | C#CC[C@@](C)(Nc1nc(Nc2ccc3c(ccn3C)c2)nc(Nc2ccc(F)c(Cl)c2F)n1)C(=O)N[Dy] | HSA | 0 |
242,306,073 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | Cc1nnc(N)s1 | CC(O)CCN | Cc1nnc(Nc2nc(NCCC(C)O)nc(Nc3nc(-c4cccc(OCC(=O)N[Dy])c4)cs3)n2)s1 | BRD4 | 0 |
61,969,945 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | COc1c(N)ncnc1Cl | COc1c(Cl)ncnc1Nc1nc(Nc2ccc3c(c2)CNCC3)nc(N[C@H](CC(=O)N[Dy])c2ccccc2C)n1 | HSA | 0 |
89,437,843 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(SC)nc1N | Cc1cc(F)ccc1N | CCOC(=O)c1cnc(SC)nc1Nc1nc(Nc2ccc(F)cc2C)nc(N[C@@H](CCC2CCCCC2)C(=O)N[Dy])n1 | HSA | 0 |
75,068,919 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCCC2)c1 | Nc1ncc[nH]c1=O | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(Nc2cccc(N3CCCC3)c2)nc(Nc2ncc[nH]c2=O)n1 | BRD4 | 0 |
287,421,669 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Br)c(F)n1 | Cn1nnc(N)n1 | Cn1nnc(Nc2nc(Nc3ccc(Br)c(F)n3)nc(N3c4ccccc4C[C@H]3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
12,414,623 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1nc(CN)ccc1C(C)O.Cl.Cl | Cl.NCCCNC(=O)C1CCC1 | Cc1nc(CNc2nc(NCCCNC(=O)C3CCC3)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n2)ccc1C(C)O | sEH | 0 |
193,559,249 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COc1ccc(CNc2nc(Nc3cnc(C#N)c(C(F)(F)F)c3)nc(Nc3ccc(C(=O)N[Dy])cc3OC(F)(F)F)n2)cc1CN1CCOCC1 | sEH | 0 |
277,303,870 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Cc1cc(N)n(C(C)C)n1 | Cc1cc(Nc2nc(NCC3Cc4ccccc4C3)nc(N3Cc4ccccc4C[C@@H]3CC(=O)N[Dy])n2)n(C(C)C)n1 | HSA | 0 |
258,509,295 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | CS(=O)(=O)NC1CCCC1CN.Cl | CCOc1ccnc(N)c1 | CCOc1ccnc(Nc2nc(NCC3CCCC3NS(C)(=O)=O)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)c1 | BRD4 | 0 |
18,843,519 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CSc1ccc(CN)cc1C#N.Cl | COc1cccc(-c2cc(N)on2)c1 | COc1cccc(-c2cc(Nc3nc(NCc4ccc(SC)c(C#N)c4)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n3)on2)c1 | BRD4 | 0 |
168,415,825 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | NC(=O)[C@H]1CC[C@H](CNc2nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)nc(Nc3nc4c(s3)CN(C(=O)OCc3ccccc3)CC4)n2)CC1 | HSA | 0 |
126,179,160 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(F)c1 | Cc1cccc2sc(N)nc12 | Cc1cccc2sc(Nc3nc(Nc4ccc(Cl)c(F)c4)nc(N[C@H](Cc4ccc([N+](=O)[O-])cc4)C(=O)N[Dy])n3)nc12 | BRD4 | 0 |
171,322,822 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc([N+](=O)[O-])c(N)n1 | CC12CCC(CN)(C1)OC2.Cl | COc1ccc([N+](=O)[O-])c(Nc2nc(NCC34CCC(C)(CO3)C4)nc(Nc3cc(Cl)ncc3C(=O)N[Dy])n2)n1 | HSA | 0 |
100,349,080 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCON(C)C(=O)CN.Cl | Nc1cc(Br)cn2ccnc12 | CCON(C)C(=O)CNc1nc(Nc2cc(Br)cn3ccnc23)nc(N[C@@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | HSA | 0 |
287,316,493 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | Cc1nccn1-c1ncccc1CN | Cc1nccn1-c1ncccc1CNc1nc(NCC[C@@H]2COC[C@H]2O)nc(N2c3ccccc3C[C@H]2C(=O)N[Dy])n1 | HSA | 0 |
8,447,494 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1ccccc1N1CCOCC1 | Nc1cccnc1F | C=CCC[C@@H](Nc1nc(NCc2ccccc2N2CCOCC2)nc(Nc2cccnc2F)n1)C(=O)N[Dy] | HSA | 0 |
42,516,528 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | Cc1cccc2sc(N)nc12 | CSc1ncc(Nc2nc(Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)nc(Nc3nc4c(C)cccc4s3)n2)c(C(=O)N[Dy])n1 | BRD4 | 0 |
74,416,885 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(CN)oc2ccc(F)cc12.Cl | CN(C)c1cccnc1CN | Cc1c(CNc2nc(NCc3ncccc3N(C)C)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)oc2ccc(F)cc12 | HSA | 0 |
152,434,778 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1F | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2cccnc2F)nc(Nc2c(F)cccc2C(=O)N[Dy])n1 | sEH | 0 |
97,965,282 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(-c2ccccc2)c1 | Nc1nccs1 | O=C(N[Dy])[C@H](Cc1ccc(F)c(F)c1)Nc1nc(Nc2ccnc(-c3ccccc3)c2)nc(Nc2nccs2)n1 | BRD4 | 0 |
66,408,143 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1nc(C2CC2)cs1 | COc1nc(C)nc(N)n1 | COc1nc(C)nc(Nc2nc(Nc3nc(C4CC4)cs3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)n1 | sEH | 0 |
265,737,596 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccccc1-c1nnn[nH]1 | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(Nc3ccccc3-c3nnn[nH]3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)ccc1Cl | sEH | 0 |
100,260,714 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(Nc2ccc3c(cnn3C(=O)OC(C)(C)C)c2)nc(N[C@@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
248,054,284 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC12CC=CC(C1)OC2 | COc1ccncc1CN | COc1ccncc1CNc1nc(NCC23CC=CC(C2)OC3)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2Cl)n1 | HSA | 0 |
234,370,812 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | CCSCCN.Cl | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | CCSCCNc1nc(Nc2nc3cc([N+](=O)[O-])ccc3[nH]2)nc(N2CC(C(=O)N[Dy])C2)n1 | BRD4 | 0 |
55,625,880 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CC(F)(F)CN.Cl | CC(CN)c1nccs1 | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCC(C)c3nccs3)nc(NCC(C)(F)F)n2)cc1 | BRD4 | 0 |
267,909,774 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | Nc1ncc(Cl)cc1Cl | O=C(C[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)nc(Nc2ncc(Cl)cc2Cl)n1)N[Dy] | BRD4 | 0 |
282,869,982 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Cn1ccc(S(=O)(=O)NCCN)c1 | Cn1ccc(S(=O)(=O)NCCNc2nc(NC[C@@H]3C[C@H](F)CN3Cc3ccnn3C)nc(N3CSC[C@H]3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
22,034,016 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | COc1cc(F)c(Cl)cc1N | NCc1cccc(C(=O)N2CCCC2)c1 | CCOc1cc(Nc2nc(NCc3cccc(C(=O)N4CCCC4)c3)nc(Nc3cc(Cl)c(F)cc3OC)n2)c(Cl)cc1C(=O)N[Dy] | BRD4 | 0 |
188,619,351 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | COc1ccncc1CN | COc1ccncc1CNc1nc(NCc2sc(N(C)C)nc2Cl)nc(Nc2ccc(C(=O)N[Dy])cc2C(F)(F)F)n1 | BRD4 | 0 |
234,038,254 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1ccc(CC2COC(=O)N2)cc1 | Cl.NCC(=O)NC1CCC1 | O=C(CNc1nc(Nc2ccc(CC3COC(=O)N3)cc2)nc(N2CCC(C(=O)N[Dy])C2)n1)NC1CCC1 | HSA | 0 |
20,362,187 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1CCC(F)(F)CC1 | COC(=O)c1cc(N)cs1 | CCC(C)C(Nc1nc(NCC2CCC(F)(F)CC2)nc(Nc2csc(C(=O)OC)c2)n1)C(=O)N[Dy] | sEH | 0 |
206,706,515 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | NCc1c(Br)cncc1Br | Cc1ccc(C#N)cc1N | Cc1ccc(C#N)cc1Nc1nc(NCc2c(Br)cncc2Br)nc(Nc2ccc3cc(C(=O)N[Dy])ccc3c2)n1 | sEH | 0 |
157,005,607 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOc1cc(N)ccn1 | CCOc1cc2c(cc1CN)OC(C)C2.Cl | CCOc1cc(Nc2nc(NCc3cc4c(cc3OCC)CC(C)O4)nc(Nc3cc(Br)c(Cl)cc3C(=O)N[Dy])n2)ccn1 | HSA | 0 |
124,951,861 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CN2CCN1CC2 | NCCc1nccc(C2CC2)n1 | O=C(N[Dy])[C@@H](Cc1ccc(I)cc1)Nc1nc(NCCc2nccc(C3CC3)n2)nc(NCC2CN3CCN2CC3)n1 | HSA | 0 |
226,054,240 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | Nc1c(F)cccc1F | Cn1nnc(CNc2nc(Nc3nc4cc(C(=O)N[Dy])ccc4[nH]3)nc(Nc3c(F)cccc3F)n2)c1C(F)F | HSA | 0 |
180,684,483 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | Nc1ccc2c(c1)C(=O)CCC2 | O=C(N[Dy])c1cc(Nc2nc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)nc(Nc3ccc4c(c3)C(=O)CCC4)n2)ccc1Br | BRD4 | 0 |
272,960,645 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | CC(=O)c1ccc(N)c(F)c1 | CC(=O)c1ccc(Nc2nc(NCCCCN3C(=O)c4ccccc4C3=O)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)c(F)c1 | sEH | 0 |
6,303,259 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)ccc1F | Cl.Cl.NCc1nc2c(s1)CCC2 | C=CCC(CC=C)(Nc1nc(NCc2nc3c(s2)CCC3)nc(Nc2cc(Cl)ccc2F)n1)C(=O)N[Dy] | HSA | 0 |
241,704,145 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(O)cn1 | NCC(c1cccs1)N1CCOCC1 | O=C(COC[C@H]1CCCN1c1nc(NCC(c2cccs2)N2CCOCC2)nc(Nc2ccc(O)cn2)n1)N[Dy] | HSA | 0 |
102,447,995 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | CCOC(=O)c1cccnc1N | CCOC(=O)c1cccnc1Nc1nc(NCC(C)(C)CCC#N)nc(N[C@@H](Cc2ccccc2F)C(=O)N[Dy])n1 | sEH | 0 |
34,959,329 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | CCN(CCCN)S(C)(=O)=O | Nc1cc(=O)[nH]c(=S)[nH]1 | CCN(CCCNc1nc(Nc2cc(=O)[nH]c(=S)[nH]2)nc(N[C@@H](Cc2ccc(OC)c(OC)c2)C(=O)N[Dy])n1)S(C)(=O)=O | sEH | 0 |
99,465,420 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C[Si](C)(C)C#Cc1ccc(N)cn1 | Cl.NCC(=O)NC1CCC1 | C[Si](C)(C)C#Cc1ccc(Nc2nc(NCC(=O)NC3CCC3)nc(N[C@@H](Cc3ccc(F)cc3F)C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
174,897,032 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2NC1=O | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(NCC4Cc5ccccc5NC4=O)nc(Nc4cc(F)cc(F)c4C(=O)N[Dy])n3)sc2c1 | sEH | 0 |
6,519,702 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ncccc1CO | Nc1cnc(Cl)c(Cl)c1 | C=CCC(CC=C)(Nc1nc(Nc2cnc(Cl)c(Cl)c2)nc(Nc2ncccc2CO)n1)C(=O)N[Dy] | BRD4 | 0 |
205,899,574 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | NCCN1CCCOCC1 | O=C(N[Dy])c1cc([N+](=O)[O-])ccc1Nc1nc(NCCN2CCCOCC2)nc(Nc2nccnc2Br)n1 | HSA | 0 |
238,453,350 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Nc1ccc2[nH]ncc2c1 | Nc1n[nH]c2ncccc12 | O=C(CC1(CNc2nc(Nc3ccc4[nH]ncc4c3)nc(Nc3n[nH]c4ncccc34)n2)CCCCC1)N[Dy] | BRD4 | 0 |
234,925,468 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cn1ccc2cc(N)ccc21 | NCc1nc(-c2ccsc2)no1 | Cn1ccc2cc(Nc3nc(NCc4nc(-c5ccsc5)no4)nc(N4CC(C(=O)N[Dy])C4)n3)ccc21 | HSA | 0 |
153,683,436 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CCOC1CCN | NCc1cc2c(s1)CCSC2 | CC1(C)CCOC1CCNc1nc(NCc2cc3c(s2)CCSC3)nc(Nc2c(I)cccc2C(=O)N[Dy])n1 | BRD4 | 0 |
209,808,928 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | NCc1nc2ccccc2s1 | O=C(N[Dy])c1cccc(Nc2nc(NCCc3cc(Br)c(Br)s3)nc(NCc3nc4ccccc4s3)n2)c1 | HSA | 0 |
73,154,599 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccccc2N)CC1 | Cc1cc(CN)cc(Cl)n1.Cl.Cl | Cc1cc(CNc2nc(Nc3ccccc3CN3CCN(C)CC3)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)cc(Cl)n1 | HSA | 0 |
21,117,385 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cnc(CCN)s1.Cl.Cl | C=CCSCCN | C=CCSCCNc1nc(NCCc2ncc(C)s2)nc(NC(CCCC)C(=O)N[Dy])n1 | HSA | 0 |
66,802,136 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1cc(C#N)cnc1N | Cl.NCCCN1C(=O)CCC1=O | Cc1cc(C#N)cnc1Nc1nc(NCCCN2C(=O)CCC2=O)nc(N[C@@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1 | sEH | 0 |
32,634,863 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Nc1nc(Cl)ccc1Cl | C=C(Cl)CN.Cl | C=C(Cl)CNc1nc(Nc2cc(OC)cc(OC)c2C(=O)N[Dy])nc(Nc2nc(Cl)ccc2Cl)n1 | sEH | 0 |
276,716,330 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | Cc1cc(C#N)cnc1N | Cc1cc(C#N)cnc1Nc1nc(Nc2ncncc2Br)nc(N2CCC[C@@H]2CC(=O)N[Dy])n1 | sEH | 0 |
193,699,133 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)cnc1Cl | Cl.Cl.NCc1ccc(O)c2ncccc12 | O=C(N[Dy])c1ccc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3cc(Cl)cnc3Cl)n2)c(OC(F)(F)F)c1 | sEH | 0 |
28,591,622 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cl.NCCCNC(=O)C1CCC1 | COc1ccc(Nc2nc(NCCCNC(=O)C3CCC3)nc(Nc3c(C(=O)N[Dy])ccc(F)c3OC)n2)cc1OC | sEH | 0 |
73,764,989 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(NCCC3SCCS3)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)o1 | sEH | 0 |
67,127,583 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCc1ncon1 | Cc1nc(Cl)c(N)c(Cl)n1 | Cc1nc(Cl)c(Nc2nc(NCc3ncon3)nc(N[C@@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)c(Cl)n1 | BRD4 | 0 |
116,461,046 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(OC(F)F)c1 | Nc1ncc(-c2ccccc2)s1 | O=C(N[Dy])[C@@H](CC1CCCC1)Nc1nc(Nc2cccc(OC(F)F)c2)nc(Nc2ncc(-c3ccccc3)s2)n1 | sEH | 0 |
247,981,293 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc(C2CCOCC2)n1 | CN(CCN)C1CCOCC1 | CN(CCNc1nc(NCc2noc(C3CCOCC3)n2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2Cl)n1)C1CCOCC1 | BRD4 | 0 |
268,426,392 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | Cl.NCc1nc2cc(F)ccc2o1 | Cc1cn(-c2cc(Nc3nc(NCc4nc5cc(F)ccc5o4)nc(N[C@H](CC(=O)N[Dy])Cc4ccc(Cl)cc4)n3)cc(C(F)(F)F)c2)cn1 | BRD4 | 0 |
272,219,930 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(F)c1 | Cc1cnc(Cl)nc1N | Cc1cnc(Cl)nc1Nc1nc(Nc2ccc([N+](=O)[O-])c(F)c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1 | sEH | 0 |
130,416,098 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCCc1cc(=O)[nH][nH]1 | CN(C)C(CN)c1ccco1 | CN(C)C(CNc1nc(NCCCc2cc(=O)[nH][nH]2)nc(N[C@H]2CCC[C@@H]2C(=O)N[Dy])n1)c1ccco1 | sEH | 0 |
152,030,170 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCN1C(=O)CCC1=O | N#Cc1c[nH]nc1N | N#Cc1c[nH]nc1Nc1nc(NCCCN2C(=O)CCC2=O)nc(Nc2c(F)cccc2C(=O)N[Dy])n1 | HSA | 0 |
294,301,420 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN(C)c1ncccc1CN.Cl.Cl | NCC1CCN(c2ccncc2)CC1 | CN(C)c1ncccc1CNc1nc(NCC2CCN(c3ccncc3)CC2)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n1 | HSA | 0 |
223,103,547 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | COc1ccc(C(CN)N2CCOCC2)cc1OC | COc1ccc(C(CNc2nc(Nc3cc(Cl)c(F)c(Cl)c3)nc(Nc3nc(-c4ccc(C(=O)N[Dy])cc4)cs3)n2)N2CCOCC2)cc1OC | BRD4 | 0 |
193,630,144 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COc1ccc(CNc2nc(NC[C@@H]3C[C@@H]4C=C[C@H]3C4)nc(Nc3ccc(C(=O)N[Dy])cc3OC(F)(F)F)n2)cc1CN1CCOCC1 | HSA | 0 |
273,248,763 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2cnco2)cc1 | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | O=C(C[C@H](Cc1cccs1)Nc1nc(Nc2ccc(-c3cnco3)cc2)nc(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)n1)N[Dy] | BRD4 | 0 |
14,196,133 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | CC(C)(C)OC(=O)N1CCN(c2nc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)nc(Nc3nc4cc([N+](=O)[O-])ccc4[nH]3)n2)C1C(=O)N[Dy] | HSA | 0 |
212,839,451 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(C#N)cc1N | Nc1nc2c(s1)CCCC2 | Cc1ccc(C#N)cc1Nc1nc(Nc2nc3c(s2)CCCC3)nc(Nc2cccc(F)c2C(=O)N[Dy])n1 | sEH | 0 |
220,376,600 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | COc1ncc(N)cn1 | COc1ccc(N)cc1Cl.Cl | COc1ncc(Nc2nc(Nc3ccc(OC)c(Cl)c3)nc(Nc3cncc(C(=O)N[Dy])n3)n2)cn1 | sEH | 0 |
14,164,205 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | C#Cc1ccc(N)cc1 | Cc1csc(N)n1 | C#Cc1ccc(Nc2nc(Nc3nc(C)cs3)nc(N3CCN(C(=O)OC(C)(C)C)C3C(=O)N[Dy])n2)cc1 | sEH | 0 |
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