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 |
|---|---|---|---|---|---|---|
47,874,257 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)cc2)cs1 | COCCNC(=O)CN.Cl | COCCNC(=O)CNc1nc(Nc2nc(-c3ccc(Cl)cc3)cs2)nc(Nc2cc(C(=O)N[Dy])c(Br)cc2C)n1 | sEH | 0 |
166,021,719 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)nc1N | CS(=O)(=O)CC1(CN)CCOCC1.Cl | Cc1cnc(Cl)nc1Nc1nc(NCC2(CS(C)(=O)=O)CCOCC2)nc(Nc2cc(C(=O)N[Dy])ccc2C(F)(F)F)n1 | BRD4 | 0 |
224,789,621 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cc(Cl)c1 | Cn1nnc(N)n1 | Cc1cc(Cl)cc(Nc2nc(Nc3nnn(C)n3)nc(Nc3nc(Cl)ccc3C(=O)N[Dy])n2)c1 | sEH | 0 |
107,841,649 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncco1 | Nc1nc2c(s1)COCC2 | O=C(N[Dy])[C@H](Cc1ccsc1)Nc1nc(Nc2ncco2)nc(Nc2nc3c(s2)COCC3)n1 | HSA | 0 |
279,756,652 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | COc1ccc(C)nc1CN.Cl.Cl | COc1ccc(C)nc1CNc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(N2CCCC[C@H]2C(=O)N[Dy])n1 | HSA | 0 |
281,655,283 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | C=CCOCCN | C=CCOCCNc1nc(NCC2CCN(c3ccc(Br)cc3)C2)nc(N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[Dy])n1 | HSA | 0 |
59,323,001 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc(Br)cc2cccnc12 | Cc1ccc(N)nn1 | Cc1ccc(Nc2nc(NCc3cc(Br)cc4cccnc34)nc(Nc3c(C)cccc3C(=O)N[Dy])n2)nn1 | sEH | 0 |
158,790,012 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | NCc1cccc2c1OCO2 | O=C(N[Dy])c1cc(F)c(Br)cc1Nc1nc(NCc2ccccc2CS(=O)(=O)N2CCOCC2)nc(NCc2cccc3c2OCO3)n1 | BRD4 | 0 |
321,531 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CSC1(CN)CCOCC1.Cl | Cl.Cn1cc(CN)c(=O)[nH]c1=O | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCc2cn(C)c(=O)[nH]c2=O)nc(NCC2(SC)CCOCC2)n1 | BRD4 | 0 |
148,430,257 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(Nc3ccc(OC)c(OC)c3)nc(Nc3c(F)cc(Br)cc3C(=O)N[Dy])n2)nc1C | HSA | 0 |
105,628,741 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ncc1Cl | NCC1CN2CCN1CC2 | O=C(N[Dy])[C@H](Cc1ccco1)Nc1nc(NCC2CN3CCN2CC3)nc(Nc2nc(Cl)ncc2Cl)n1 | HSA | 0 |
146,565,979 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2NC1=O | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(NCC2Cc3ccccc3NC2=O)nc(Nc2c(Cl)cc(F)cc2C(=O)N[Dy])n1 | HSA | 0 |
223,976,063 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCCO1 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | O=C(N[Dy])c1sc(Nc2nc(NCC3CCN(CC(F)F)CC3)nc(NC[C@@H]3CCCO3)n2)nc1C(F)(F)F | sEH | 0 |
91,703,553 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnccc1N | Cc1cccc(N)c1Cl | COC(=O)c1cnccc1Nc1nc(Nc2cccc(C)c2Cl)nc(N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N[Dy])n1 | BRD4 | 0 |
275,852,650 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC1(OC)CC(CN)C1 | NCc1cccs1 | COC1(OC)CC(CNc2nc(NCc3cccs3)nc(N3CCC[C@@H]3CC(=O)N[Dy])n2)C1 | HSA | 0 |
176,771,404 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc([N+](=O)[O-])c(N)n1 | COc1cc2nc(Cl)nc(N)c2cc1OC | COc1ccc([N+](=O)[O-])c(Nc2nc(Nc3cc(I)ccc3C(=O)N[Dy])nc(Nc3nc(Cl)nc4cc(OC)c(OC)cc34)n2)n1 | HSA | 0 |
36,685,192 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | NCC1(CO)CC=CC1 | CC(C)(C)c1ccc(O)c(N)c1 | COc1ccc(Nc2nc(NCC3(CO)CC=CC3)nc(Nc3cc(C(C)(C)C)ccc3O)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
81,433,562 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | NCc1cccc2c1OCO2 | CC1(C)NC(=O)N(CCCN)C1=O.Cl | CC1(C)NC(=O)N(CCCNc2nc(NCc3cccc4c3OCO4)nc(NC3(C(=O)N[Dy])CCc4ccccc43)n2)C1=O | sEH | 0 |
47,855,943 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)n1 | Nc1nc2c(s1)COCC2 | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(Nc2ccnc(Cl)n2)nc(Nc2nc3c(s2)COCC3)n1 | BRD4 | 0 |
34,507,794 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | NCC1(CO)CCOC1 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCC3CC(=O)N(Cc4ccccc4)C3)nc(NCC3(CO)CCOC3)n2)c1 | BRD4 | 0 |
112,550,697 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)c(N)s1 | NCc1cnc(N2CCOCC2)c(F)c1 | Cc1cc(C#N)c(Nc2nc(NCc3cnc(N4CCOCC4)c(F)c3)nc(N[C@H](C(=O)N[Dy])C3CCCC3)n2)s1 | BRD4 | 0 |
60,208,861 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | COc1ccnc(N)n1 | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | COc1ccnc(Nc2nc(Nc3cccc(C)c3C(=O)N[Dy])nc(Nc3n[nH]c4c(Cl)cc([N+](=O)[O-])cc34)n2)n1 | HSA | 0 |
240,964,588 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnccc1N | NCC1CCCn2ccnc21 | COC(=O)c1cnccc1Nc1nc(NCC2CCCn3ccnc32)nc(N2CCC[C@@H]2COCC(=O)N[Dy])n1 | HSA | 0 |
82,483,856 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCN1CCC2(C1)OCCO2 | C=C(C)COCCN.Cl | C=C(C)COCCNc1nc(NCCN2CCC3(C2)OCCO3)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 0 |
81,966,157 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | COc1ccc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(N4CCOCC4)CCOCC3)n2)c(C)c1OC | HSA | 0 |
88,682,300 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | COC(=O)c1cc(N)cs1 | COC(=O)c1cc(Nc2nc(Nc3nccnc3C)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)cs1 | sEH | 0 |
65,567,828 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COC(=O)c1nc(Cl)c(Cl)nc1N | Nc1cc(F)c(F)cc1Br | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(Nc2cc(F)c(F)cc2Br)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | sEH | 0 |
177,095,574 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCOc1cccc(F)c1 | COc1ccc(OC)c(N)c1 | COc1ccc(OC)c(Nc2nc(NCCCOc3cccc(F)c3)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
176,974,341 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nc2c(s1)COCC2 | Cl.NCC(F)(F)C(F)(F)F | O=C(N[Dy])c1ccc(I)cc1Nc1nc(NCCc2nc3c(s2)COCC3)nc(NCC(F)(F)C(F)(F)F)n1 | BRD4 | 0 |
225,274,211 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(-c2cccc(Br)c2)no1 | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COc1ccc(CNc2nc(Nc3cc(-c4cccc(Br)c4)no3)nc(Nc3nc(Cl)ccc3C(=O)N[Dy])n2)cc1CN1CCOCC1 | sEH | 0 |
91,671,331 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | Nc1ccc2c(c1)COC2=O | CN1CCO[C@@H](CNc2nc(Nc3ccc4c(c3)COC4=O)nc(N[C@@H](Cc3cc(F)c(F)c(F)c3)C(=O)N[Dy])n2)[C@@H]1c1cnn(C)c1 | HSA | 0 |
189,843,602 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | COC1(OC)CC(CN)C1 | COc1ccc(O)c(Nc2nc(NCC3CC(OC)(OC)C3)nc(Nc3ccc(C(=O)N[Dy])cc3Cl)n2)c1 | sEH | 0 |
111,261,992 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | CN(C)c1ncccc1CN.Cl.Cl | COCOCCCN | COCOCCCNc1nc(NCc2cccnc2N(C)C)nc(N[C@H](C(=O)N[Dy])C2CC2)n1 | sEH | 0 |
135,611,404 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccn1-c1ccccc1 | CC(O)(CN)c1ccsc1 | CC(O)(CNc1nc(NCc2nccn2-c2ccccc2)nc(Nc2c(Br)cccc2C(=O)N[Dy])n1)c1ccsc1 | HSA | 0 |
56,774,509 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CCON(CC)C(=O)CN.Cl | CC(=O)c1cccc(N)c1 | CCON(CC)C(=O)CNc1nc(Nc2cccc(C(C)=O)c2)nc(N[C@@H](Cc2ccc(C)cc2)C(=O)N[Dy])n1 | HSA | 0 |
165,422,523 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1F | NCC(c1cccc(F)c1)N1CCOCC1 | O=C(N[Dy])c1ccc(C(=O)O)c(Nc2nc(NCC(c3cccc(F)c3)N3CCOCC3)nc(Nc3ccc(F)cc3F)n2)c1 | BRD4 | 0 |
76,161,812 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2[nH]ccc12 | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | Cc1cc(CNc2nc(Nc3cccc4[nH]ccc34)nc(NC3(C(=O)N[Dy])CC3)n2)ccc1Oc1ccc(Cl)cc1Cl | sEH | 0 |
211,936,444 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOCC12CCCC2 | Cc1ccc(C)c(CN)n1 | Cc1ccc(C)c(CNc2nc(NCC3CCOCC34CCCC4)nc(Nc3cccc(Cl)c3C(=O)N[Dy])n2)n1 | HSA | 0 |
256,762,775 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | NCC1(N2CCOCC2)CC1 | Cc1nc(N)ccc1Cl | Cc1nc(Nc2nc(NCC3(N4CCOCC4)CC3)nc(N[C@H](CC(=O)N[Dy])c3ccc(C(F)(F)F)cc3)n2)ccc1Cl | sEH | 0 |
134,732,544 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | Cl.NCC(F)(F)C(F)(F)F | O=C(N[Dy])c1cc(F)cc(Br)c1Nc1nc(NCC2(CO)CC3C=CC2C3)nc(NCC(F)(F)C(F)(F)F)n1 | BRD4 | 0 |
112,122,218 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1F | Cl.Cl.NCC1CCN(C(N)=O)C1 | NC(=O)N1CCC(CNc2nc(Nc3cccnc3F)nc(N[C@H](C(=O)N[Dy])C3CC3)n2)C1 | sEH | 0 |
227,251,974 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(F)c(Cl)cc1F | NCCc1ncc(Br)s1 | O=C(N[Dy])c1ccc2nc(Nc3nc(NCCc4ncc(Br)s4)nc(NCc4cc(F)c(Cl)cc4F)n3)sc2c1 | BRD4 | 0 |
60,304,717 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cc1cc(O)cc(C)c1N | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | Cc1cc(O)cc(C)c1Nc1nc(Nc2cccc(C)c2C(=O)N[Dy])nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1 | HSA | 0 |
269,890,971 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NC[C@]1(CO)COC[C@H]2CCCN21 | Nc1ccc(-c2ncc[nH]2)cc1 | O=C(C[C@H](Cc1ccc(F)cc1)Nc1nc(NC[C@]2(CO)COC[C@H]3CCCN32)nc(Nc2ccc(-c3ncc[nH]3)cc2)n1)N[Dy] | BRD4 | 0 |
243,034,212 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1CN(c2cc(CN)ccn2)CCO1 | COC(=O)c1cc(N)cs1 | COC(=O)c1cc(Nc2nc(NCc3ccnc(N4CCOC(C)C4)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)cs1 | BRD4 | 0 |
234,066,729 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(Cl)nc(Cl)c1Nc1nc(Nc2ccc(N3CCC(N4CCOCC4)CC3)cc2)nc(N2CCC(C(=O)N[Dy])C2)n1 | BRD4 | 0 |
43,631,433 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(CN)Oc1ccc(Cl)cc1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | CC(CNc1nc(NCCS(=O)(=O)Nc2ccccc2)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc2ccccc2)n1)Oc1ccc(Cl)cc1 | BRD4 | 0 |
207,432,099 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cc1csc(N)n1 | Nc1cc[nH]n1 | Cc1csc(Nc2nc(Nc3cc[nH]n3)nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)n2)n1 | BRD4 | 0 |
164,916,314 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | NCCc1coc2ccccc12 | Cc1ccccc1-c1csc(Nc2nc(NCCc3coc4ccccc34)nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)n2)n1 | sEH | 0 |
264,100,820 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | Cc1csc(N)n1 | Cc1csc(Nc2nc(NCCc3nc(-c4ccccc4)c(C)s3)nc(N[C@H](CC(=O)N[Dy])Cc3c(F)c(F)c(F)c(F)c3F)n2)n1 | sEH | 0 |
120,775,437 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | CC1(C)NC(=O)N(CCCN)C1=O.Cl | CC1(C)NC(=O)N(CCCNc2nc(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)nc(N[C@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)C1=O | BRD4 | 0 |
113,181,744 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2nccnc2c1 | Cl.NCc1cscc1C(F)(F)F | O=C(N[Dy])[C@@H](Nc1nc(NCc2cscc2C(F)(F)F)nc(Nc2ccc3nccnc3c2)n1)C1CCCC1 | BRD4 | 0 |
92,908,119 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | NCC1CSCCN1Cc1ccccc1 | CS(=O)(=O)Nc1ccc(-c2csc(Nc3nc(NCC4CSCCN4Cc4ccccc4)nc(N[C@@H](Cc4ccc(Br)cc4)C(=O)N[Dy])n3)n2)cc1 | BRD4 | 0 |
152,297,359 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nnc1Cl | Cc1ccc(N)c(CO)c1 | Cc1ccc(Nc2nc(Nc3cc(Cl)nnc3Cl)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)c(CO)c1 | HSA | 0 |
120,115,205 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)c1F | CCn1nccc1CN | CCn1nccc1CNc1nc(Nc2cccc(OC)c2F)nc(N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1 | sEH | 0 |
95,763,260 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(OC(F)F)c1 | Cc1cccc(CCCN)n1 | Cc1cccc(CCCNc2nc(Nc3cccc(OC(F)F)c3)nc(N[C@@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)n1 | sEH | 0 |
25,412,943 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Cc1cc(F)ncc1CN | Cl.Cl.NCc1ccc2scnc2c1 | Cc1cc(F)ncc1CNc1nc(NCc2ccc3scnc3c2)nc(N(C)[C@@H](CC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 0 |
179,647,712 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | Cl.Cl.NCc1ccc2scnc2c1 | O=C(N[Dy])c1cc2ccccc2cc1Nc1nc(NCc2ccc3scnc3c2)nc(Nc2ccc3ncoc3c2)n1 | sEH | 0 |
55,071,421 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCN1C(=O)CCC1=O | NCc1cccnc1OC(F)F | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCCCN2C(=O)CCC2=O)nc(NCc2cccnc2OC(F)F)n1 | HSA | 0 |
30,671,175 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | NCc1ccc(F)nc1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(NCc4ccc(F)nc4)nc(Nc4cnc(OC)cc4C(=O)N[Dy])n3)cc2)ccn1 | BRD4 | 0 |
191,534,036 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCCC2)ccn1 | C#Cc1cccc(N)c1 | C#Cc1cccc(Nc2nc(Nc3cc(N4CCCC4)ccn3)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)c1 | sEH | 0 |
252,489,225 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccn1 | Cl.Cl.NCc1ccncc1C(F)(F)F | O=C(C[C@@H](Cc1cccc(F)c1)Nc1nc(NCc2ccccn2)nc(NCc2ccncc2C(F)(F)F)n1)N[Dy] | BRD4 | 0 |
158,142,834 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(F)c(F)cc1N | CS(=O)(=O)c1cccc(N)c1 | COC(=O)c1cc(F)c(F)cc1Nc1nc(Nc2cccc(S(C)(=O)=O)c2)nc(Nc2cc(Br)c(F)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
127,361,941 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | COc1nc(C)nc(N)n1 | COc1nc(C)nc(Nc2nc(Nc3cccc4c(=O)[nH][nH]c(=O)c34)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)n1 | HSA | 0 |
180,785,948 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(Nc2ccc(Br)c(C(=O)N[Dy])c2)nc(Nc2cncc(Cl)n2)n1 | sEH | 0 |
147,786,463 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccc(N)n1 | N#Cc1c(N)sc2c1CCCC2 | N#Cc1cccc(Nc2nc(Nc3sc4c(c3C#N)CCCC4)nc(Nc3c(Cl)cccc3C(=O)N[Dy])n2)n1 | HSA | 0 |
281,111,205 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | Nc1nccnc1Cl | CC(C)(C#N)c1ccc(Nc2nc(Nc3nccnc3Cl)nc(N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[Dy])n2)cc1 | BRD4 | 0 |
103,838,237 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)cnc1N | COc1ccc(C)nc1CN.Cl.Cl | COc1ccc(C)nc1CNc1nc(Nc2ncc(C#N)cc2C)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | sEH | 0 |
264,912,069 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(F)c(F)cc1N | Nc1ncc(Cl)nc1Cl | COC(=O)c1cc(F)c(F)cc1Nc1nc(Nc2ncc(Cl)nc2Cl)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | BRD4 | 0 |
200,557,281 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | CCC(CC)(CNc1nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(Nc2ccc(F)c(C(=O)N[Dy])c2F)n1)OC | BRD4 | 0 |
37,020,023 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1nccc2cccnc12 | Cn1ncc2cc(N)ccc21 | COc1ccc(Nc2nc(Nc3ccc4c(cnn4C)c3)nc(Nc3nccc4cccnc34)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
179,806,989 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCS(C)(=O)=O.Cl | Nc1cnccn1 | CC(C)(CCS(C)(=O)=O)CNc1nc(Nc2ccc(Br)c(C(=O)N[Dy])c2)nc(Nc2cnccn2)n1 | BRD4 | 0 |
49,932,266 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1F | CC(=O)c1cccc(N)c1 | CC(=O)c1cccc(Nc2nc(Nc3ccc(F)c(Cl)c3F)nc(Nc3c(C)cc(Br)cc3C(=O)N[Dy])n2)c1 | sEH | 0 |
168,703,335 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)c(F)c1 | Cl.NCC1CC2(C1)CC2(F)F | O=C(N[Dy])c1cc(Cl)cc(Nc2nc(NCC3CC4(C3)CC4(F)F)nc(Nc3ccc(N4CCOCC4)c(F)c3)n2)c1 | BRD4 | 0 |
45,810,378 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(NCC(C)OC(C)(C)C)nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 | BRD4 | 0 |
223,258,938 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(-c2ccccc2)c1 | NCC1CCC2CC2C1 | O=C(N[Dy])c1ccc(-c2csc(Nc3nc(NCC4CCC5CC5C4)nc(Nc4ccnc(-c5ccccc5)c4)n3)n2)cc1 | BRD4 | 0 |
284,505,864 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(CCN)CC1 | COc1ccccc1OCCCCN | COc1ccccc1OCCCCNc1nc(NCCN2CCN(C)CC2)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
20,268,847 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cocn1 | Cl.NCC1CC(CC(N)=O)CO1 | CCC(C)C(Nc1nc(NCc2cocn2)nc(NCC2CC(CC(N)=O)CO2)n1)C(=O)N[Dy] | HSA | 0 |
45,593,235 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)c(F)c1 | NCCN1CCCOCC1 | C[C@@]1(C(=O)N[Dy])CCCN1c1nc(NCCN2CCCOCC2)nc(Nc2ccc(N3CCOCC3)c(F)c2)n1 | BRD4 | 0 |
115,886,203 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | Cc1ccccc1-n1nc(C)c(CNc2nc(NCC(O)c3ccc(Cl)s3)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)c1C | HSA | 0 |
126,860,241 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | Nc1cc[nH]c(=O)n1 | O=C(N[Dy])[C@@H](Cc1ccccc1Cl)Nc1nc(NCCn2cnc3ccsc3c2=O)nc(Nc2cc[nH]c(=O)n2)n1 | BRD4 | 0 |
65,314,411 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1nc(-c2ccccc2Cl)cs1 | Cc1cc(Cl)ncc1N | Cc1cc(Cl)ncc1Nc1nc(Nc2nc(-c3ccccc3Cl)cs2)nc(N[C@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1 | HSA | 0 |
115,831,991 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | CCn1cc(N)c(C)n1 | CCn1cc(Nc2nc(NCc3cnc(F)cc3C)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)c(C)n1 | sEH | 0 |
73,353,419 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | Nc1ccc2cn[nH]c2c1 | Cc1cc(F)ncc1CNc1nc(Nc2ccc3cn[nH]c3c2)nc(NC(CCc2ccccc2)C(=O)N[Dy])n1 | sEH | 0 |
253,505,323 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC12CCCC(CO1)C2 | CS(=O)(=O)c1ccc(N)cc1 | CS(=O)(=O)c1ccc(Nc2nc(NCC34CCCC(CO3)C4)nc(N[C@@H](CC(=O)N[Dy])Cc3ccccc3Cl)n2)cc1 | HSA | 0 |
210,954,696 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1cc(-c2ccccc2CN)cn1 | CC(CN)Cn1cccn1 | CC(CNc1nc(NCc2ccccc2-c2cnn(C)c2)nc(Nc2cccc(C(=O)N[Dy])c2C(=O)O)n1)Cn1cccn1 | BRD4 | 0 |
24,732,388 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | NCCC1CSC1 | Cl.NCC1CCOC2(CCOCC2)C1 | CCc1cccc(Nc2nc(NCCC3CSC3)nc(NCC3CCOC4(CCOCC4)C3)n2)c1C(=O)N[Dy] | HSA | 0 |
177,530,208 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccccc2Cl)cs1 | Nc1ccc2c(c1)CNC2=O | O=C1NCc2cc(Nc3nc(Nc4nc(-c5ccccc5Cl)cs4)nc(Nc4cc(I)ccc4C(=O)N[Dy])n3)ccc21 | BRD4 | 0 |
221,300,352 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCn1cc2cc(N)ccc2n1 | Cc1cnc(F)c(CN)c1 | CCn1cc2cc(Nc3nc(NCc4cc(C)cnc4F)nc(Nc4cnccc4C(=O)N[Dy])n3)ccc2n1 | BRD4 | 0 |
275,554,938 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Nc1ccncc1Cl | Cc1cc([N+](=O)[O-])c(Cl)cc1N | Cc1cc([N+](=O)[O-])c(Cl)cc1Nc1nc(Nc2ccncc2Cl)nc(N[C@@H](CC(=O)N[Dy])c2cccc(Cl)c2Cl)n1 | BRD4 | 0 |
277,574,450 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(CO)ccn1 | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | O=C(C[C@H]1Cc2ccccc2CN1c1nc(Nc2cc(CO)ccn2)nc(Nc2nc3cc([N+](=O)[O-])ccc3[nH]2)n1)N[Dy] | sEH | 0 |
190,630,057 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | Cl.Nc1cc(O)ccn1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3cc(O)ccn3)nc(Nc3ncc(F)cn3)n2)c(Cl)c1 | HSA | 0 |
157,095,898 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCC1 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | COC1(CNc2nc(NCc3nnc(C4CCOC4)[nH]3)nc(Nc3cc(Br)c(Cl)cc3C(=O)N[Dy])n2)CCC1 | HSA | 0 |
12,250,948 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)cc1OC | NCC1CCC(F)(F)CC1 | COc1ccc(Nc2nc(NCC3CCC(F)(F)CC3)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n2)cc1OC | HSA | 0 |
38,768,719 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | Nc1cc(F)cc(F)c1 | COc1cccc(C(=O)N[Dy])c1Nc1nc(NC[C@H]2CC[C@H](C(N)=O)CC2)nc(Nc2cc(F)cc(F)c2)n1 | HSA | 0 |
289,356,136 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | Cc1cc(N)ncn1 | Cc1cc(Nc2nc(NCc3ccc(-c4c[nH]c(=O)[nH]c4=O)cc3)nc(N3CCCC[C@@H]3C(=O)N[Dy])n2)ncn1 | HSA | 0 |
193,553,161 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccccc1N | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | N#Cc1ccccc1Nc1nc(NCc2cn3cc(Br)ccc3n2)nc(Nc2ccc(C(=O)N[Dy])cc2OC(F)(F)F)n1 | HSA | 0 |
216,590,227 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1[N+](=O)[O-] | Cl.NCc1cnc(Cl)s1 | O=C(N[Dy])c1ccccc1C(=O)c1ccccc1Nc1nc(NCc2cnc(Cl)s2)nc(Nc2cc(F)cc(F)c2[N+](=O)[O-])n1 | HSA | 0 |
33,601,317 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Nc1ccc(F)nc1 | NCC(c1cccs1)N1CCOCC1 | COc1cc(Nc2nc(NCC(c3cccs3)N3CCOCC3)nc(Nc3ccc(F)nc3)n2)c(C(=O)N[Dy])cc1OC | BRD4 | 0 |
45,620,897 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | Br.Br.NCC1CCCN1c1cccnn1 | C[C@@]1(C(=O)N[Dy])CCCN1c1nc(NCC2CCCN2c2cccnn2)nc(Nc2ccc3c(c2)CCC3=O)n1 | sEH | 0 |
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