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 |
|---|---|---|---|---|---|---|
191,466,930 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | NCc1cc(F)cc(F)c1 | Nc1cc(Cl)c(O)c(Cl)c1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cc(F)cc(F)c3)nc(Nc3cc(Cl)c(O)c(Cl)c3)n2)c(F)c1 | BRD4 | 0 |
85,484,230 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | Nc1cn[nH]c1 | O=C(N[Dy])[C@H](Nc1nc(NCc2cnsc2)nc(Nc2cn[nH]c2)n1)C1CCCC1 | HSA | 0 |
231,991,858 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | Cn1c(N)cc(=O)n(C)c1=O | Cn1c(Nc2nc(Nc3cncc(F)c3)nc(Nc3ncc(C(=O)N[Dy])s3)n2)cc(=O)n(C)c1=O | HSA | 0 |
23,325,434 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(N)s1 | Cl.NCc1nc2cc(F)ccc2o1 | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCc2nc3cc(F)ccc3o2)nc(Nc2nnc(C)s2)n1 | sEH | 0 |
16,920,286 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1Cc2ccccc2C1 | CCSCCN.Cl | CCSCCNc1nc(NCC2Cc3ccccc3C2)nc(NC(COC(C)(C)C)C(=O)N[Dy])n1 | HSA | 0 |
271,300,529 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1ccc(N)c(F)c1 | Cl.NCc1cscc1C(F)(F)F | CC(=O)c1ccc(Nc2nc(NCc3cscc3C(F)(F)F)nc(N[C@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)c(F)c1 | sEH | 0 |
12,295,599 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CS(=O)(=O)c1ccc(N)cc1F | CC1CN(c2cc(CN)ccn2)CCO1 | CC1CN(c2cc(CNc3nc(Nc4ccc(S(C)(=O)=O)c(F)c4)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n3)ccn2)CCO1 | BRD4 | 0 |
240,612,811 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(O)cc1C(F)(F)F | NCc1cc2c(s1)CCSC2 | O=C(CNc1nc(NCc2cc3c(s2)CCSC3)nc(Nc2ccc(O)cc2C(F)(F)F)n1)N[Dy] | HSA | 0 |
235,545,745 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC1CCC(CCN)CC1 | CN1CCN(C(=O)CCN)CC1 | COC1CCC(CCNc2nc(NCCC(=O)N3CCN(C)CC3)nc(N3Cc4ccccc4C3C(=O)N[Dy])n2)CC1 | HSA | 0 |
277,687,559 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | O=C(C[C@H]1Cc2ccccc2CN1c1nc(NCC2CC(=O)N(Cc3ccccc3)C2)nc(Nc2ccc3c(c2)OCCCO3)n1)N[Dy] | sEH | 0 |
53,931,039 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Cl.NCC(F)(F)C(F)(F)F | Nc1nc2c(Br)cccc2s1 | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCC(F)(F)C(F)(F)F)nc(Nc3nc4c(Br)cccc4s3)n2)c1C | BRD4 | 0 |
45,209,756 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NC1CCC1 | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | Cc1cn(-c2cc(Nc3nc(NCC(=O)NC4CCC4)nc(N4CCC[C@@]4(C)C(=O)N[Dy])n3)cc(C(F)(F)F)c2)cn1 | sEH | 0 |
181,806,899 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CC(=O)N2 | Nc1nccs1 | O=C1Cc2cc(Nc3nc(Nc4nccs4)nc(Nc4ccc(Br)cc4C(=O)N[Dy])n3)ccc2N1 | sEH | 0 |
20,550,030 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | Cl.NCC1CC12CCOCC2 | CCC(C)C(Nc1nc(NCC2CC23CCOCC3)nc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)n1)C(=O)N[Dy] | BRD4 | 0 |
157,510,637 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1ccno1 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | O=C(N[Dy])c1cc(Cl)c(Br)cc1Nc1nc(NCCc2ccno2)nc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)n1 | sEH | 0 |
13,681,608 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCN1CCCS1(=O)=O | Nc1cc[nH]c(=O)c1 | CC(C)(C)OC(=O)CCC(Nc1nc(NCCN2CCCS2(=O)=O)nc(Nc2cc[nH]c(=O)c2)n1)C(=O)N[Dy] | BRD4 | 0 |
41,940,525 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCC(=O)N1CCCO1 | Nc1cc[nH]c(=O)n1 | CS(=O)(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCC(=O)N3CCCO3)nc(Nc3cc[nH]c(=O)n3)n2)c1 | BRD4 | 0 |
117,748,657 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | CCC(CNc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(N[C@H](Cc2cc(F)cc(F)c2)C(=O)N[Dy])n1)Oc1ccccc1C | HSA | 0 |
15,539,384 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | COc1ccncc1CN | Cn1c(=O)cc(N)[nH]c1=O | COc1ccncc1CNc1nc(Nc2cc(=O)n(C)c(=O)[nH]2)nc(N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C(=O)N[Dy])n1 | sEH | 0 |
50,397,160 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)c1F | NCc1cnns1 | COc1cccc(Nc2nc(NCc3cnns3)nc(Nc3ccc(C(=O)N[Dy])cc3C)n2)c1F | HSA | 0 |
90,874,563 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(NCCCc3nc4c(n3Cc3nccn3C)CCCC4)nc(N[C@@H](Cc3c(F)c(F)c(F)c(F)c3F)C(=O)N[Dy])n2)n[nH]1 | BRD4 | 0 |
3,183,326 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccnc1[N+](=O)[O-] | CN(C)C(=O)C1CCC(CN)O1.Cl | C#CC[C@@](C)(Nc1nc(NCC2CCC(C(=O)N(C)C)O2)nc(Nc2cccnc2[N+](=O)[O-])n1)C(=O)N[Dy] | sEH | 0 |
159,213,370 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CN)CC1 | Nc1ncc(-c2ccccc2)s1 | CN1CCN(C(=O)CNc2nc(Nc3cc(Br)cc(C(=O)N[Dy])c3)nc(Nc3ncc(-c4ccccc4)s3)n2)CC1 | HSA | 0 |
120,420,626 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC1 | Nc1ccc(Cl)cc1F | O=C(N[Dy])[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCCC2CC2)nc(Nc2ccc(Cl)cc2F)n1 | sEH | 0 |
186,648,132 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | Nc1cnc(Cl)c(Cl)c1 | Cc1cc(C)c(Nc2nc(Nc3cnc(Cl)c(Cl)c3)nc(Nc3ccc(C(=O)N[Dy])c([N+](=O)[O-])c3)n2)c([N+](=O)[O-])c1 | BRD4 | 0 |
52,264,545 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ncc(F)cn1 | Cl.NCc1cc2ccccc2[nH]c1=O | Cc1cc(C)c(Nc2nc(NCc3cc4ccccc4[nH]c3=O)nc(Nc3ncc(F)cn3)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
169,665,272 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(NCc2c[nH]c3ccccc23)nc(Nc2cc(Cl)ccc2C(=O)N[Dy])n1 | sEH | 0 |
192,993,017 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | CN1CCN(CCN)CC1 | COc1cc2nc(Cl)nc(N)c2cc1OC | COc1cc2nc(Cl)nc(Nc3nc(NCCN4CCN(C)CC4)nc(Nc4ccc(C(=O)N[Dy])cc4OC(F)(F)F)n3)c2cc1OC | sEH | 0 |
257,541,267 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Cc1cnc(N)s1 | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(Nc3ncc(C)s3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)sc1C | BRD4 | 0 |
73,670,565 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc(C2CCOCC2)n1 | Cc1conc1CN | Cc1conc1CNc1nc(NCc2noc(C3CCOCC3)n2)nc(NC(CCc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 0 |
251,436,476 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)cnc1Cl | NCCc1coc2ccccc12 | O=C(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCCc2coc3ccccc23)nc(Nc2cc(Cl)cnc2Cl)n1)N[Dy] | sEH | 0 |
44,503,851 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(N2CCOCC2)c(F)c1 | Nc1nc2cc(Br)ccn2n1 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(Nc2ccc(N3CCOCC3)c(F)c2)nc(Nc2nc3cc(Br)ccn3n2)n1)C(=O)N[Dy] | BRD4 | 0 |
28,401,756 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1(F)CCN(CCN)C1.Cl.Cl | CN(CCN)C1CCOCC1 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NCCN2CCC(C)(F)C2)nc(NCCN(C)C2CCOCC2)n1 | BRD4 | 0 |
136,801,751 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | CC(C)(CN)CCC#N | CC(C)(CCC#N)CNc1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(Nc2c(C(=O)N[Dy])cc(Cl)c(Br)c2F)n1 | sEH | 0 |
195,768,284 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | NCC1CC2(CC2)CO1 | Cc1nc(CN)oc1C.Cl.Cl | Cc1nc(CNc2nc(NCC3CC4(CC4)CO3)nc(Nc3ccc(C(=O)N[Dy])nc3)n2)oc1C | sEH | 0 |
171,444,916 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | NCc1cnc(-c2ccccc2)o1 | Cc1ccc(O)c(CNc2nc(NCc3cnc(-c4ccccc4)o3)nc(Nc3cc(Cl)ncc3C(=O)N[Dy])n2)n1 | HSA | 0 |
99,318,405 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | NCC(c1cccs1)N1CCOCC1 | COC(=O)c1cc(Nc2nc(NCC(c3cccs3)N3CCOCC3)nc(N[C@@H](Cc3ccc(F)cc3F)C(=O)N[Dy])n2)ccc1F | BRD4 | 0 |
206,300,876 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(C#N)cc1N | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | Cc1ccc(C#N)cc1Nc1nc(Nc2ccc3cc(C(=O)N[Dy])ccc3c2)nc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)n1 | sEH | 0 |
234,843,976 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | NCC(O)COc1cccc(Cl)c1Cl | O=C(N[Dy])C1CN(c2nc(NCCN3C(=O)c4ccccc4S3(=O)=O)nc(NCC(O)COc3cccc(Cl)c3Cl)n2)C1 | HSA | 0 |
62,311,126 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | COC(CN)CC(N)=O.Cl | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | COC(CNc1nc(NCCCc2nc3c(n2Cc2nccn2C)CCCC3)nc(N[C@H](Cc2cn(C)c3ccccc23)C(=O)N[Dy])n1)CC(N)=O | HSA | 0 |
266,213,876 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(Nc3cc(Cl)c(C)cc3[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)o1 | sEH | 0 |
165,157 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)C(O)CN.Cl | COc1cc(F)ccc1N | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCC(O)C(=O)NC)nc(Nc2ccc(F)cc2OC)n1 | HSA | 0 |
143,124,627 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | Nc1nc(Cl)c(C=O)c(Cl)n1 | Cc1ccccc1-c1csc(Nc2nc(Nc3nc(Cl)c(C=O)c(Cl)n3)nc(Nc3c(C(=O)N[Dy])sc4ncccc34)n2)n1 | BRD4 | 0 |
33,780,200 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | C=C(C)COCCN.Cl | NCC1CCCCC(F)(F)C1 | C=C(C)COCCNc1nc(NCC2CCCCC(F)(F)C2)nc(Nc2cc(OC)ccc2C(=O)N[Dy])n1 | sEH | 0 |
50,767,596 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | Nc1cc(Br)ccn1 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCc2ccnc(C(N)=O)c2)nc(Nc2cc(Br)ccn2)n1 | BRD4 | 0 |
99,906,090 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1OCCc2ccccc21 | Cn1c(N)cc(=O)n(C)c1=O | Cn1c(Nc2nc(NCCC3OCCc4ccccc43)nc(N[C@@H](Cc3ccc(F)cc3F)C(=O)N[Dy])n2)cc(=O)n(C)c1=O | BRD4 | 0 |
45,286,451 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOCC(F)F | NCc1cc(C(F)F)on1 | C[C@@]1(C(=O)N[Dy])CCCN1c1nc(NCCOCC(F)F)nc(NCc2cc(C(F)F)on2)n1 | sEH | 0 |
20,501,876 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(Cl)c(C(F)(F)F)c1 | Cc1cc(=O)oc2cc(N)ccc12 | CCC(C)C(Nc1nc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc(Nc2ccc3c(C)cc(=O)oc3c2)n1)C(=O)N[Dy] | sEH | 0 |
71,213,806 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Cc1ccc(N)nn1 | Nc1ccc2nccnc2c1Br | Cc1ccc(Nc2nc(Nc3ccc4nccnc4c3Br)nc(N[C@@H](CCC(=O)OC3CCCCC3)C(=O)N[Dy])n2)nn1 | HSA | 0 |
195,655,175 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | Cl.Cl.NCc1cc(=O)nc[nH]1 | NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3cc(=O)nc[nH]3)nc(Nc3ccc(C(=O)N[Dy])nc3)n2)CC1 | sEH | 0 |
176,431,668 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncnc1 | NCCc1ccc(N2CCOCC2)c(F)c1 | O=C(N[Dy])c1ccc(F)cc1Nc1nc(NCCc2ccc(N3CCOCC3)c(F)c2)nc(Nc2cncnc2)n1 | BRD4 | 0 |
186,550,098 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)cc(OC)c1 | CC(CN)Cn1cccn1 | COc1cc(Nc2nc(NCC(C)Cn3cccn3)nc(Nc3ccc(C(=O)N[Dy])c([N+](=O)[O-])c3)n2)cc(OC)c1 | BRD4 | 0 |
272,006,065 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | Cc1sc(C)c(CN)c1Br.Cl | Cc1sc(C)c(CNc2nc(NCC(O)COc3ccccc3Br)nc(N[C@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)c1Br | HSA | 0 |
24,533,513 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.NCC1CCC2(CCC2)CO1 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | CCc1cccc(Nc2nc(NCC3CCC4(CCC4)CO3)nc(Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)n2)c1C(=O)N[Dy] | sEH | 0 |
60,399,784 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.Cl.NCCNC(=O)c1cnccn1 | Nc1ccc(N2CCOCC2=O)cc1 | Cc1cccc(Nc2nc(NCCNC(=O)c3cnccn3)nc(Nc3ccc(N4CCOCC4=O)cc3)n2)c1C(=O)N[Dy] | HSA | 0 |
183,200,843 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | Cc1sc(C)c(CN)c1Br.Cl | CNC(=O)c1ccc(Nc2nc(NCc3c(C)sc(C)c3Br)nc(Nc3ccc(C(=O)N[Dy])c(C(F)(F)F)c3)n2)cc1F | sEH | 0 |
115,810,526 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1Br | N#Cc1cncnc1N | Cc1c(Br)cccc1Nc1nc(Nc2ncncc2C#N)nc(N[C@H](CC2CCCC2)C(=O)N[Dy])n1 | sEH | 0 |
140,306,046 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccn1 | COc1ccc(N)c(Cl)c1 | COc1ccc(Nc2nc(Nc3cc(Cl)ccn3)nc(Nc3c(C(=O)O)cccc3C(=O)N[Dy])n2)c(Cl)c1 | BRD4 | 0 |
247,980,081 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | Cc1cc(N)n[nH]1 | Cc1cc(Nc2nc(NCc3nnc4ncccn34)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)n[nH]1 | BRD4 | 0 |
148,512,555 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | NCCc1ccc(N2CCOCC2)c(F)c1 | Cc1cc(C)nc(Nc2nc(NCCc3ccc(N4CCOCC4)c(F)c3)nc(Nc3c(F)cc(Br)cc3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
80,897,361 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | COc1cccc(-c2cc(N)on2)c1 | Cl.NCC1CCOCC12CCCC2 | COc1cccc(-c2cc(Nc3nc(NCC4CCOCC45CCCC5)nc(NC4(C(=O)N[Dy])CCc5ccccc54)n3)on2)c1 | BRD4 | 0 |
282,048,848 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)oc1ccccc12 | Cc1cc(N)nn1C | Cc1cc(Nc2nc(Nc3ccc4c(c3)oc3ccccc34)nc(N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[Dy])n2)nn1C | sEH | 0 |
237,414,641 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1ccccc1-c1nnn[nH]1 | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | CC(C)(C)OC(=O)N1Cc2c(Nc3nc(Nc4ccccc4-c4nnn[nH]4)nc(NC(CC(=O)N[Dy])c4ccc(Br)cc4)n3)n[nH]c2C1(C)C | sEH | 0 |
98,429,813 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)cc(C)c1N | COc1ccc(N)cc1OC | COc1ccc(Nc2nc(Nc3c(C)cc(O)cc3C)nc(N[C@@H](Cc3ccc(F)cc3)C(=O)N[Dy])n2)cc1OC | sEH | 0 |
131,836,207 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=CCNC(=O)CN.Cl | Nc1ccc2c(c1)COC2=O | C=CCNC(=O)CNc1nc(Nc2ccc3c(c2)COC3=O)nc(N[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | HSA | 0 |
280,225,477 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)cc(N)cc1F | Nc1cc(=O)[nH]c(=S)[nH]1 | COc1c(F)cc(Nc2nc(Nc3cc(=O)[nH]c(=S)[nH]3)nc(N3CCC[C@H]3C(=O)N[Dy])n2)cc1F | HSA | 0 |
271,249,045 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])cn1 | Cl.Cn1cc(CN)c(Br)n1 | Cn1cc(CNc2nc(Nc3ncc([N+](=O)[O-])cn3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)c(Br)n1 | HSA | 0 |
247,393,946 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1CN(c2cc(CN)ccn2)CCO1 | Cc1ccc([N+](=O)[O-])c(N)n1 | Cc1ccc([N+](=O)[O-])c(Nc2nc(NCc3ccnc(N4CCOC(C)C4)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)n1 | sEH | 0 |
205,179,924 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | Cl.NCC1(F)CCOC1 | Cc1cc(F)ncc1CNc1nc(NCC2(F)CCOC2)nc(Nc2ccc([N+](=O)[O-])cc2C(=O)N[Dy])n1 | BRD4 | 0 |
25,815,777 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | NCCC(=O)NC1CCCC1 | CC1CN(c2cc(CN)ccn2)CCO1 | CC1CN(c2cc(CNc3nc(NCCC(=O)NC4CCCC4)nc(N(C)[C@@H](CC4CCCCC4)C(=O)N[Dy])n3)ccn2)CCO1 | BRD4 | 0 |
284,866,873 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | CN(C)C(CN)c1ccco1 | CN(C)C(CNc1nc(NCc2nc3c(F)c(F)ccc3[nH]2)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1)c1ccco1 | HSA | 0 |
108,643,479 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | Nc1ccc(F)c(Cl)c1 | O=C(N[Dy])[C@H](Cc1csc2ccccc12)Nc1nc(NC[C@@H]2C[C@@H]3C=C[C@H]2C3)nc(Nc2ccc(F)c(Cl)c2)n1 | BRD4 | 0 |
257,075,900 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Nc1ncc(Cl)c(Cl)n1 | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(Nc2ncc(Cl)c(Cl)n2)nc(N[C@H](CC(=O)N[Dy])c2ccc(C(F)(F)F)cc2)n1 | sEH | 0 |
21,643,472 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc([N+](=O)[O-])cn1 | NCC1(CO)CC2C=CC1C2 | CCCCC(Nc1nc(NCC2(CO)CC3C=CC2C3)nc(Nc2ccc([N+](=O)[O-])cn2)n1)C(=O)N[Dy] | sEH | 0 |
34,362,086 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCCC1CCCC1(F)F | Nc1ccc2[nH]ncc2c1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCCC3CCCC3(F)F)nc(Nc3ccc4[nH]ncc4c3)n2)c1 | sEH | 0 |
136,852,781 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | COc1ccnc(N)c1 | COc1ccnc(Nc2nc(NCc3nnc4ncccn34)nc(Nc3c(C(=O)N[Dy])cc(Cl)c(Br)c3F)n2)c1 | sEH | 0 |
72,267,838 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | COC(=O)c1scnc1N | COC(=O)c1scnc1Nc1nc(Nc2ccc(Cl)c(C)c2)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | HSA | 0 |
137,656,277 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | COC1(OC)CC(CN)C1 | COC1(OC)CC(CNc2nc(NCCOc3nc(-c4ccc(C)cc4)cc(C(F)(F)F)n3)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3F)n2)C1 | sEH | 0 |
110,321,625 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)cn1 | Cl.Cl.NCC#Cc1cccnc1 | COc1cnc(Nc2nc(NCC#Cc3cccnc3)nc(N[C@@H]3CC[C@H](C(=O)N[Dy])C3)n2)cn1 | BRD4 | 0 |
117,252,447 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | CS(=O)(=O)c1ccc(N)cc1F | Cn1ccc2cc(Nc3nc(Nc4ccc(S(C)(=O)=O)c(F)c4)nc(N[C@H](CCC4CCCCC4)C(=O)N[Dy])n3)ccc21 | BRD4 | 0 |
294,969,821 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cccc(C(F)(F)F)c1 | Cc1nccn1-c1ncccc1CN | Cc1nccn1-c1ncccc1CNc1nc(NCc2cccc(C(F)(F)F)c2)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n1 | sEH | 0 |
176,843,901 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | Nc1ccc([N+](=O)[O-])c(Br)c1 | Cc1cc(C)nc(Nc2nc(Nc3ccc([N+](=O)[O-])c(Br)c3)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
198,594,491 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | Nc1ccc(-c2ccccc2)cn1 | CS(=O)(=O)NC1CCCC1CNc1nc(Nc2ccc(-c3ccccc3)cn2)nc(Nc2ccc(Cl)cc2C(=O)N[Dy])n1 | sEH | 0 |
77,190,290 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)c(F)c1 | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(Nc2ccc(N3CCOCC3)c(F)c2)nc(NC2(C(=O)N[Dy])CCC2)n1 | sEH | 0 |
282,085,600 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1F | N#Cc1ccc2nc(N)sc2c1 | N#Cc1ccc2nc(Nc3nc(Nc4cccnc4F)nc(N4CCC[C@H]4C(=O)N4CCC[C@H]4C(=O)N[Dy])n3)sc2c1 | HSA | 0 |
181,915,538 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])s1 | CC(C)(C)c1cc(N)n[nH]1 | CC(C)(C)c1cc(Nc2nc(Nc3ncc([N+](=O)[O-])s3)nc(Nc3ccc(Br)cc3C(=O)N[Dy])n2)n[nH]1 | sEH | 0 |
202,484,380 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cn1 | Cc1cc(N)ncn1 | Cc1cc(Nc2nc(Nc3ccc(N4CCOCC4)cn3)nc(Nc3ccc(F)cc3C(=O)N[Dy])n2)ncn1 | HSA | 0 |
264,678,930 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | Cl.Cl.NCc1nc2c(s1)CCC2 | O=C(C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(NCc2nc3c(s2)CCC3)nc(Nc2nc(-c3ccc(F)cc3)cs2)n1)N[Dy] | BRD4 | 0 |
273,791,996 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Cc1c(N)cccc1F | Cl.NCC1CCCC2(CCC2)C1O | Cc1c(F)cccc1Nc1nc(NCC2CCCC3(CCC3)C2O)nc(N[C@@H](CC(=O)N[Dy])c2ccc(F)cc2)n1 | sEH | 0 |
144,028,881 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | COCCNC(=O)CN.Cl | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | COCCNC(=O)CNc1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(Nc2c(Cl)c(Cl)nc(C(=O)N[Dy])c2Cl)n1 | BRD4 | 0 |
113,713,080 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | Cl.NCCNC(=O)c1ccccc1F | Cc1ccnc(Cl)c1Nc1nc(NCCNC(=O)c2ccccc2F)nc(N[C@H](C(=O)N[Dy])C2CCCCC2)n1 | BRD4 | 0 |
174,744,682 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)s1 | Nc1nc2ccc(Cl)cc2s1 | Cc1cnc(Nc2nc(Nc3nc4ccc(Cl)cc4s3)nc(Nc3cc(F)cc(F)c3C(=O)N[Dy])n2)s1 | HSA | 0 |
293,836,235 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1ccc(F)c([N+](=O)[O-])c1 | O=C(N[Dy])[C@H]1Cc2ccccc2CN1c1nc(NCCC2CSC2)nc(Nc2ccc(F)c([N+](=O)[O-])c2)n1 | sEH | 0 |
171,054,182 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=C(C)COCCN.Cl | Cl.NCCNC(N)=O | C=C(C)COCCNc1nc(NCCNC(N)=O)nc(Nc2cc(Cl)ncc2C(=O)N[Dy])n1 | sEH | 0 |
3,907,494 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | Cn1cc(-c2ccccc2CN)cn1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCc2ccccc2-c2cnn(C)c2)nc(NC[C@H]2CC[C@H](C(N)=O)CC2)n1 | BRD4 | 0 |
103,245,484 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1c(F)cccc1F | CC1Cc2cc(CN)ccc2O1 | CC1Cc2cc(CNc3nc(Nc4c(F)cccc4F)nc(N[C@@H](Cc4ccccc4F)C(=O)N[Dy])n3)ccc2O1 | HSA | 0 |
252,524,691 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccn1 | Nc1nc2c(s1)COCC2 | O=C(C[C@@H](Cc1cccc(F)c1)Nc1nc(Nc2cc(Cl)ccn2)nc(Nc2nc3c(s2)COCC3)n1)N[Dy] | BRD4 | 0 |
97,426,102 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Nc1ccsc1.O=C(O)C(=O)O | O=C(N[Dy])[C@H](Cc1ccc(F)c(F)c1)Nc1nc(NCC2CCN(CC(F)F)CC2)nc(Nc2ccsc2)n1 | HSA | 0 |
24,648,957 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.Nc1ncns1 | CN1CCN(C(=O)CCN)CC1 | CCc1cccc(Nc2nc(NCCC(=O)N3CCN(C)CC3)nc(Nc3ncns3)n2)c1C(=O)N[Dy] | BRD4 | 0 |
14,212,713 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | CC(CN)N1CCC1 | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(NCC(C)N3CCC3)nc(N3CCN(C(=O)OC(C)(C)C)C3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
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