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 |
|---|---|---|---|---|---|---|
150,605,664 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(Cl)c(N)c1.Cl | Cc1ccc(F)c(N)c1 | COc1ccc(Cl)c(Nc2nc(Nc3cc(C)ccc3F)nc(Nc3c(F)ccc(Br)c3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
291,894,613 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | Cl.NCc1cc(F)c(Cl)cc1F | O=C(N[Dy])[C@H]1COCCN1c1nc(NCc2cc(F)c(Cl)cc2F)nc(Nc2cccnc2[N+](=O)[O-])n1 | HSA | 0 |
251,296,370 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | Cc1nc(CCN)sc1C | Cc1nc(CCNc2nc(Nc3cnc(C#N)c(C(F)(F)F)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)sc1C | sEH | 0 |
270,489,179 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ncc(N)cn1 | Nc1cc(Cl)ccn1 | COc1ncc(Nc2nc(Nc3cc(Cl)ccn3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)cn1 | sEH | 0 |
208,626,427 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.N#CC1(NC(=O)CN)CC1 | Cc1cc([N+](=O)[O-])c(Cl)cc1N | Cc1cc([N+](=O)[O-])c(Cl)cc1Nc1nc(NCC(=O)NC2(C#N)CC2)nc(Nc2cccc(Br)c2C(=O)N[Dy])n1 | HSA | 0 |
237,653,436 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | CN1CC(CN)CC1=O | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | CN1CC(CNc2nc(NCC3(CC(=O)N[Dy])CCCCC3)nc(Nc3n[nH]c4ccc([N+](=O)[O-])cc34)n2)CC1=O | BRD4 | 0 |
242,906,083 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | COc1cccc(N)n1 | COc1cccc(Nc2nc(Nc3nc(-c4cccc(OCC(=O)N[Dy])c4)cs3)nc(Nc3nc(NCc4ccc(F)cc4)ccc3[N+](=O)[O-])n2)n1 | HSA | 0 |
98,472,131 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)nc1N | Cc1nc(N)ccc1Cl | Cc1cnc(Cl)nc1Nc1nc(Nc2ccc(Cl)c(C)n2)nc(N[C@@H](Cc2ccc(F)cc2)C(=O)N[Dy])n1 | sEH | 0 |
71,909,465 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | Cl.Cl.NCc1cncc(F)c1 | C#Cc1ccc(Nc2nc(NCc3cncc(F)c3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)cc1 | sEH | 0 |
162,739,110 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | NCCN1CCC2(C1)OCCO2 | Cc1ccccc1-n1nc(C)c(CNc2nc(NCCN3CCC4(C3)OCCO4)nc(Nc3cc(C(=O)O)cc(C(=O)N[Dy])c3)n2)c1C | BRD4 | 0 |
257,663,043 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Cl.NCC(F)(F)CC1CC1 | Cl.NCCOCC(F)F | O=C(C[C@@H](Nc1nc(NCCOCC(F)F)nc(NCC(F)(F)CC2CC2)n1)c1ccc(Cl)cc1)N[Dy] | BRD4 | 0 |
81,547,829 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | Nc1cccnc1F | O=C(N[Dy])C1(Nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(Nc3cccnc3F)n2)CCc2ccccc21 | sEH | 0 |
205,364,149 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(NCC(=O)N2CCCO2)nc(Nc2ccc([N+](=O)[O-])cc2C(=O)N[Dy])n1 | HSA | 0 |
3,595,386 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)o1.Cl | COc1cncc(N)n1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCc2ccc(SC)o2)nc(Nc2cncc(OC)n2)n1 | BRD4 | 0 |
17,044,160 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | N#Cc1cc(F)ccc1N | Nc1ncc(-c2ccccc2)s1 | CC(C)(C)OCC(Nc1nc(Nc2ncc(-c3ccccc3)s2)nc(Nc2ccc(F)cc2C#N)n1)C(=O)N[Dy] | sEH | 0 |
81,492,848 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCCC2)ccn1 | COC(=O)c1sccc1N | COC(=O)c1sccc1Nc1nc(Nc2cc(N3CCCC3)ccn2)nc(NC2(C(=O)N[Dy])CCc3ccccc32)n1 | sEH | 0 |
67,699,368 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CN1CCN(C(=O)CCN)CC1 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(NCCC(=O)N2CCN(C)CC2)nc(Nc2ccc(C#N)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
247,583,446 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc([N+](=O)[O-])c(N)n1 | Cc1ccc(C#N)cc1N | COc1ccc([N+](=O)[O-])c(Nc2nc(Nc3cc(C#N)ccc3C)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)n1 | HSA | 0 |
23,751,502 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCCC2)ccn1 | COc1cncc(N)n1 | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(Nc2cc(N3CCCC3)ccn2)nc(Nc2cncc(OC)n2)n1 | HSA | 0 |
275,466,002 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | Nc1cc(Br)ccn1 | O=C(C[C@H](Nc1nc(Nc2ccc(N3CCC(N4CCOCC4)CC3)cc2)nc(Nc2cc(Br)ccn2)n1)c1cccc(Cl)c1Cl)N[Dy] | sEH | 0 |
17,484,357 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(CN)OC(C)(C)C.Cl | NCc1nccs1 | CC(C)CC(Nc1nc(NCc2nccs2)nc(NCC(C)OC(C)(C)C)n1)C(=O)N[Dy] | BRD4 | 0 |
233,443,099 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | COc1nc(Br)ccc1N | Cc1cc(N)nn1C | COc1nc(Br)ccc1Nc1nc(Nc2cc(C)n(C)n2)nc(N2CCC(C(=O)N[Dy])C2)n1 | HSA | 0 |
251,730,484 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(O)(CN)CN1CCOCC1 | CN1CC2(CCC1CN)CC2.Cl.Cl | CN1CC2(CCC1CNc1nc(NCC(C)(O)CN3CCOCC3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n1)CC2 | HSA | 0 |
235,850,522 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | Nc1ccc2c(c1)COC2=O | O=C1OCc2cc(Nc3nc(NCc4nnc(C5CCOC5)[nH]4)nc(N4Cc5ccccc5C4C(=O)N[Dy])n3)ccc21 | sEH | 0 |
173,815,755 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | O=C(N[Dy])c1cc(F)c(F)cc1Nc1nc(NCCC2CCCC2(F)F)nc(NCc2ccc(N3CCOCC3)cc2C(F)(F)F)n1 | BRD4 | 0 |
14,488,165 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | CSc1ccc(CN)o1.Cl | Cl.NCCn1cnc2sccc2c1=O | CSc1ccc(CNc2nc(NCCn3cnc4sccc4c3=O)nc(N3CCN(C(=O)OC(C)(C)C)C3C(=O)N[Dy])n2)o1 | HSA | 0 |
241,937,687 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | CC1(F)CCN(CCN)C1.Cl.Cl | NCC(c1cccc(F)c1)N1CCOCC1 | CC1(F)CCN(CCNc2nc(NCC(c3cccc(F)c3)N3CCOCC3)nc(Nc3nc(-c4cccc(OCC(=O)N[Dy])c4)cs3)n2)C1 | sEH | 0 |
91,084,364 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2cc(F)ccc2o1 | NCc1nc2c(s1)CCCCC2 | O=C(N[Dy])[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(NCc2nc3cc(F)ccc3o2)nc(NCc2nc3c(s2)CCCCC3)n1 | sEH | 0 |
207,964,828 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | Cl.NCCn1cnnn1 | O=C(N[Dy])c1cccc(-c2cccc(Nc3nc(NCCn4cnnn4)nc(Nc4ccc5c(c4)OCCCO5)n3)c2O)c1 | HSA | 0 |
125,364,513 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1=CCN(CCN)CC1.Cl.Cl | COc1cnc(CN)cn1.Cl.Cl | COc1cnc(CNc2nc(NCCN3CC=C(C)CC3)nc(N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
206,922,124 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1Cl | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | Cc1cc(CNc2nc(Nc3ccc4cc(C(=O)N[Dy])ccc4c3)nc(Nc3ccncc3Cl)n2)ccc1Oc1ccc(Cl)cc1Cl | HSA | 0 |
140,329,449 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ccccc2)cn1 | Nc1ccc2c(c1)oc1ccccc12 | O=C(O)c1cccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc3c(c2)oc2ccccc23)nc(Nc2ccc(-c3ccccc3)cn2)n1 | BRD4 | 0 |
161,702,962 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(c2ccncc2)CC1 | CN1CC(CN)CC1=O | CN1CC(CNc2nc(NCC3(c4ccncc4)CC3)nc(Nc3cc(Br)cnc3C(=O)N[Dy])n2)CC1=O | HSA | 0 |
226,140,956 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOc1ccc(F)c(F)c1 | Cc1cscc1CN | Cc1cscc1CNc1nc(NCCOc2ccc(F)c(F)c2)nc(Nc2nc3cc(C(=O)N[Dy])ccc3[nH]2)n1 | sEH | 0 |
192,884,796 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | COC(=O)c1occc1N | COC(=O)c1occc1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2OC(F)(F)F)nc(Nc2nc3ccccc3c3c2ncn3CC(C)C)n1 | BRD4 | 0 |
90,830,139 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Nc1ncc(Cl)c(Cl)n1 | Cc1ccccc1-n1nc(C)c(CNc2nc(Nc3ncc(Cl)c(Cl)n3)nc(N[C@@H](Cc3c(F)c(F)c(F)c(F)c3F)C(=O)N[Dy])n2)c1C | BRD4 | 0 |
8,865,461 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN1CCN(C(=O)CCN)CC1 | CCOC(=O)c1nnc(N)o1 | C=CC[C@@H](Nc1nc(NCCC(=O)N2CCN(C)CC2)nc(Nc2nnc(C(=O)OCC)o2)n1)C(=O)N[Dy] | sEH | 0 |
129,597,859 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ncc1Cl | NCC1CCC(C(F)F)CC1 | O=C(N[Dy])[C@@H]1C=C[C@H](Nc2nc(NCC3CCC(C(F)F)CC3)nc(Nc3nc(Cl)ncc3Cl)n2)C1 | HSA | 0 |
75,684,126 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | O=C(N[Dy])C1(Nc2nc(NCc3cncc(F)c3)nc(NC[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)n2)CC1 | BRD4 | 0 |
19,032,345 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1nc(-c2ccncc2)no1 | COC(=O)c1ccc(N)cc1O | COC(=O)c1ccc(Nc2nc(NCc3nc(-c4ccncc4)no3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)cc1O | BRD4 | 0 |
175,465,906 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | CC(CNc1nc(Nc2cc(F)ccc2C(=O)N[Dy])nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1)S(N)(=O)=O | HSA | 0 |
197,568,370 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(C(C)C)n1 | NCc1cnc(-c2ccccc2)s1 | Cc1cc(Nc2nc(NCc3cnc(-c4ccccc4)s3)nc(Nc3ccc(Cl)c(C(=O)N[Dy])c3)n2)n(C(C)C)n1 | HSA | 0 |
178,656,665 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1CO | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | O=C(N[Dy])c1ccc([N+](=O)[O-])cc1Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2ncccc2CO)n1 | sEH | 0 |
183,754,226 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | NC/C=C/Br | Nc1nc(Cl)c(C=O)c(Cl)n1 | O=Cc1c(Cl)nc(Nc2nc(NC/C=C/Br)nc(Nc3ccc(C(=O)N[Dy])c(C(F)(F)F)c3)n2)nc1Cl | sEH | 0 |
36,290,168 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cc1cc(=O)oc2cc(N)ccc12 | Cl.NCC12CC3CC(CC(C3)C1)C2 | COc1ccc(Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(Nc3ccc4c(C)cc(=O)oc4c3)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
88,334,354 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC1COCCN1CCN.Cl.Cl | Cc1cc(Cl)nc(Cl)c1N | CCC1COCCN1CCNc1nc(Nc2c(C)cc(Cl)nc2Cl)nc(N[C@@H](CC2CC2)C(=O)N[Dy])n1 | sEH | 0 |
117,404,145 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1c2c(cc3c1CCC3)CCC2 | COC(=O)c1ccc(N)cc1O | COC(=O)c1ccc(Nc2nc(Nc3c4c(cc5c3CCC5)CCC4)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)cc1O | BRD4 | 0 |
167,954,037 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1C | Cc1nc(CN)oc1C.Cl.Cl | COC(=O)c1cc(Nc2nc(NCc3nc(C)c(C)o3)nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)n2)ccc1C | BRD4 | 0 |
209,248,817 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CCN)C(=O)N1.Cl | Cc1ccc(CN)nc1C.Cl.Cl | Cc1ccc(CNc2nc(NCCC3CC(C)(C)NC3=O)nc(Nc3cccc(C(=O)N[Dy])c3)n2)nc1C | sEH | 0 |
109,727,136 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCc1ccncc1F | Nc1nc2c(s1)CCCC2 | O=C(N[Dy])[C@H](Cc1cscn1)Nc1nc(NCCc2ccncc2F)nc(Nc2nc3c(s2)CCCC3)n1 | BRD4 | 0 |
178,688,931 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=CCOCCCN | CC(CN)Sc1ccccc1 | C=CCOCCCNc1nc(NCC(C)Sc2ccccc2)nc(Nc2cc3ccccc3cc2C(=O)N[Dy])n1 | BRD4 | 0 |
205,623,432 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | O=C1CCC(N2C(=O)c3cccc(Nc4nc(NCc5c[nH]c6ccccc56)nc(Nc5ccc([N+](=O)[O-])cc5C(=O)N[Dy])n4)c3C2=O)C(=O)N1 | BRD4 | 0 |
180,832,303 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1C=O | CCOC(=O)c1cccnc1N | CCOC(=O)c1cccnc1Nc1nc(Nc2ccc(Br)c(C(=O)N[Dy])c2)nc(Nc2ncccc2C=O)n1 | HSA | 0 |
197,656,996 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC(=O)Nc1nccs1 | CN(C)c1cccnc1CN | CN(C)c1cccnc1CNc1nc(NCC(=O)Nc2nccs2)nc(Nc2ccc(Cl)c(C(=O)N[Dy])c2)n1 | HSA | 0 |
96,302,055 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(Cl)ccc1N | N#Cc1cnc2c(C#N)cnn2c1N | Cc1nc(Cl)ccc1Nc1nc(Nc2c(C#N)cnc3c(C#N)cnn23)nc(N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[Dy])n1 | BRD4 | 0 |
225,237,430 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(F)cc(F)c1 | NCc1cc(F)cc(F)c1 | O=C(N[Dy])c1ccc(Cl)nc1Nc1nc(NCc2cc(F)cc(F)c2)nc(NCc2cc(F)cc(F)c2)n1 | HSA | 0 |
8,235,015 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCN1CCCS1(=O)=O | NCC1(Cc2ccccc2)CC1 | C=CCC[C@@H](Nc1nc(NCCN2CCCS2(=O)=O)nc(NCC2(Cc3ccccc3)CC2)n1)C(=O)N[Dy] | BRD4 | 0 |
228,923,842 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCn1cc2cc(N)ccc2n1 | Nc1ccc2c(c1)CNC2=O | CCn1cc2cc(Nc3nc(Nc4ccc5c(c4)CNC5=O)nc(Nc4ncc(Br)cc4C(=O)N[Dy])n3)ccc2n1 | HSA | 0 |
187,704,884 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1cccc(N)c1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3cccc(S(C)(=O)=O)c3)n2)n1 | sEH | 0 |
244,277,173 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(C#N)c(F)cc1N | NC/C=C/Br | COc1cc(C#N)c(F)cc1Nc1nc(NC/C=C/Br)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1 | HSA | 0 |
276,487,990 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | Nc1nccc(-c2cccnc2)n1 | O=C(C[C@H]1CCCN1c1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(Nc2nccc(-c3cccnc3)n2)n1)N[Dy] | HSA | 0 |
67,526,736 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1nccc(Cl)n1 | NCc1noc2c1COCC2 | N#Cc1ccc(C[C@H](Nc2nc(NCc3noc4c3COCC4)nc(Nc3nccc(Cl)n3)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
27,264,098 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | Nc1ccc2nccnc2c1Br | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)nc(Nc3ccc4nccnc4c3Br)n2)c1 | sEH | 0 |
233,784,068 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | CC1CC(CN)C(C)O1 | CC1CC(CNc2nc(NC[C@H]3CC[C@H](C(N)=O)CC3)nc(N3CCC(C(=O)N[Dy])C3)n2)C(C)O1 | sEH | 0 |
222,298,440 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCC(C)(CC(C)C)NC(=O)c3cc(Cl)c(Cl)[nH]3)nc(Nc3nc(-c4ccc(C(=O)N[Dy])cc4)cs3)n2)cc1 | BRD4 | 0 |
292,455,569 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCN1CCS(=O)CC1 | CC(C)(C)c1ocnc1CN.Cl | CC(C)(C)c1ocnc1CNc1nc(NCCN2CCS(=O)CC2)nc(N2C[C@@H](O)C[C@@H]2C(=O)N[Dy])n1 | sEH | 0 |
291,474,288 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | O=C(N[Dy])[C@H]1COCCN1c1nc(NCC=C(Cl)Cl)nc(NCc2ccc(-n3cncn3)cc2)n1 | BRD4 | 0 |
265,146,671 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | Nc1ccc(-c2ncc[nH]2)cc1 | Cc1ccccc1-c1csc(Nc2nc(Nc3ccc(-c4ncc[nH]4)cc3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)n1 | sEH | 0 |
10,433,661 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCc1ccno1 | NCc1nc(-c2ccsc2)no1 | C=CC[C@H](Nc1nc(NCCc2ccno2)nc(NCc2nc(-c3ccsc3)no2)n1)C(=O)N[Dy] | BRD4 | 0 |
129,655,174 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=CCNC(=O)CN.Cl | Cl.NC1CCC(=O)CC1 | C=CCNC(=O)CNc1nc(NC2CCC(=O)CC2)nc(N[C@H]2CCC[C@@H]2C(=O)N[Dy])n1 | HSA | 0 |
7,817,953 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cnc(N)cn1 | COC1(CN)CCC1 | C=CCC[C@@H](Nc1nc(NCC2(OC)CCC2)nc(Nc2cnc(C(=O)OC)cn2)n1)C(=O)N[Dy] | HSA | 0 |
79,027,296 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | Cc1nnc(N)o1 | Cc1nnc(Nc2nc(NCC=C(Cl)Cl)nc(NC3(C(=O)N[Dy])CCCCC3)n2)o1 | BRD4 | 0 |
243,092,880 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1C(=O)Cc2cc(CN)ccc21.Cl | COc1ccc(OC)c(N)c1 | COc1ccc(OC)c(Nc2nc(NCc3ccc4c(c3)CC(=O)N4C)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)c1 | BRD4 | 0 |
146,552,757 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCC2(CCC2)CO1 | Nc1cnc(Cl)cc1Cl | O=C(N[Dy])c1cc(F)cc(Cl)c1Nc1nc(NCC2CCC3(CCC3)CO2)nc(Nc2cnc(Cl)cc2Cl)n1 | BRD4 | 0 |
108,778,625 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)c(F)c1 | NCc1nc2c(s1)CCCCC2 | O=C(N[Dy])[C@H](Cc1csc2ccccc12)Nc1nc(NCc2nc3c(s2)CCCCC3)nc(Nc2ccc(N3CCOCC3)c(F)c2)n1 | sEH | 0 |
7,142,869 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | Nc1ccccc1-c1nnn[nH]1 | C=CCC(Nc1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(Nc2ccccc2-c2nnn[nH]2)n1)C(=O)N[Dy] | HSA | 0 |
221,618,416 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | Nc1cc(C(F)(F)F)cnc1Cl | Cc1sc(CCNc2nc(Nc3cnccc3C(=O)N[Dy])nc(Nc3cc(C(F)(F)F)cnc3Cl)n2)nc1-c1ccccc1 | HSA | 0 |
174,865,343 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)CC1CC1 | Cl.NCc1ccsc1C(F)(F)F | O=C(N[Dy])c1c(F)cc(F)cc1Nc1nc(NCc2ccsc2C(F)(F)F)nc(NCC(F)(F)CC2CC2)n1 | sEH | 0 |
1,512,398 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cnc(CCN)s1.Cl.Cl | Nc1nc(=O)[nH]cc1Br | C#CC[C@@H](Nc1nc(NCCc2ncc(C)s2)nc(Nc2nc(=O)[nH]cc2Br)n1)C(=O)N[Dy] | sEH | 0 |
226,169,531 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc[nH]c1=O | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(NCc3ccc[nH]c3=O)nc(Nc3nc4cc(C(=O)N[Dy])ccc4[nH]3)n2)sc1Br | sEH | 0 |
160,830,136 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | Nc1nc2c(s1)CCCC2 | O=C(N[Dy])c1ccc(Br)cc1Nc1nc(Nc2nc3c(s2)CCCC3)nc(Nc2ccc(O)cc2Cl)n1 | HSA | 0 |
99,531,058 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(Cl)n1 | NCc1nc2ccccc2s1 | Cc1ccc(Nc2nc(NCc3nc4ccccc4s3)nc(N[C@@H](Cc3ccc(F)cc3F)C(=O)N[Dy])n2)c(Cl)n1 | HSA | 0 |
228,926,947 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | CN(C)c1cccnc1CN | CN(C)c1nc(Cl)c(CNc2nc(NCc3ncccc3N(C)C)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)s1 | HSA | 0 |
129,665,768 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1ccc(N)c(F)c1 | Nc1[nH]c(=O)ncc1F | CC(=O)c1ccc(Nc2nc(Nc3[nH]c(=O)ncc3F)nc(N[C@H]3CCC[C@@H]3C(=O)N[Dy])n2)c(F)c1 | sEH | 0 |
13,264,369 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cnc(N)cn1 | COc1ccc(Cl)c(N)c1.Cl | COC(=O)c1cnc(Nc2nc(Nc3cc(OC)ccc3Cl)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)cn1 | HSA | 0 |
224,964,342 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | Cl.NCCS(=O)(=O)C1CCOCC1 | Cn1nnc(CNc2nc(NCCS(=O)(=O)C3CCOCC3)nc(Nc3nc(Cl)ccc3C(=O)N[Dy])n2)c1C(F)F | BRD4 | 0 |
153,583,080 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | O=C(O)c1c(I)c(Nc2nc(Nc3ncc(F)cn3)nc(Nc3nc(NCc4ccc(F)cc4)ccc3[N+](=O)[O-])n2)c(I)c(C(=O)N[Dy])c1I | BRD4 | 0 |
119,041,563 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Br)ccc1N | Cl.NCc1cc(Br)no1 | COc1nc(Br)ccc1Nc1nc(NCc2cc(Br)no2)nc(N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
119,286,048 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | Cc1ncc(N)cc1Br | Cc1ncc(Nc2nc(NCC(=O)N3CCCO3)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)cc1Br | BRD4 | 0 |
203,640,279 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | C=CCOCCN | C=CCOCCNc1nc(Nc2ccc(I)cc2C(=O)N[Dy])nc(Nc2cccc3ocnc23)n1 | BRD4 | 0 |
282,870,542 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Nc1nc2cc(Br)ccn2n1 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CNc1nc(Nc2nc3cc(Br)ccn3n2)nc(N2CSC[C@H]2C(=O)N[Dy])n1 | sEH | 0 |
32,139,204 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Cl.NCC(F)(F)C(F)(F)F | NCC1CN2CCN1CC2 | COc1cc(Nc2nc(NCC3CN4CCN3CC4)nc(NCC(F)(F)C(F)(F)F)n2)c(C(=O)N[Dy])c(OC)c1 | BRD4 | 0 |
198,643,374 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | NCc1cccc(C(F)(F)F)n1 | Cc1cc(F)ncc1CNc1nc(NCc2cccc(C(F)(F)F)n2)nc(Nc2ccc(Cl)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
240,649,936 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | CSSCCN.Cl | CSSCCNc1nc(NCC(=O)N[Dy])nc(Nc2ccc3cnccc3c2)n1 | HSA | 0 |
273,201,240 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | Cc1nn(C)c2ncc(CN)cc12.Cl | Cc1nn(C)c2ncc(CNc3nc(NCc4cn(-c5ccccc5)nc4-c4ccncc4)nc(N[C@H](CC(=O)N[Dy])Cc4cccs4)n3)cc12 | BRD4 | 0 |
106,935,103 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(F)c(F)cc1N | NCc1ccccc1N1CCOCC1 | COC(=O)c1cc(F)c(F)cc1Nc1nc(NCc2ccccc2N2CCOCC2)nc(N[C@@H](Cc2ccsc2)C(=O)N[Dy])n1 | HSA | 0 |
5,700,406 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cc2c(cc1CN)OCO2 | CC1(C)CCOC1CCN | C=CCC(CC=C)(Nc1nc(NCCC2OCCC2(C)C)nc(NCc2cc3c(cc2OC)OCO3)n1)C(=O)N[Dy] | HSA | 0 |
34,312,433 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCC(=O)N1CCCO1 | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCC(=O)N3CCCO3)nc(NC[C@H]3C[C@H](c4nnc(C(C)C)[nH]4)C[C@H]3O)n2)c1 | sEH | 0 |
259,112,757 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Nc1ccc(F)cc1CO | Cc1cc(N)n[nH]1 | Cc1cc(Nc2nc(Nc3ccc(F)cc3CO)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)n[nH]1 | BRD4 | 0 |
168,445,581 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ncon1 | Cl.NCc1nnc2c(=O)[nH]ccn12 | O=C(N[Dy])c1cc(Cl)cc(Nc2nc(NCc3ncon3)nc(NCc3nnc4c(=O)[nH]ccn34)n2)c1 | BRD4 | 0 |
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