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 |
|---|---|---|---|---|---|---|
133,450,650 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.NC1CCC(=O)CC1 | NCc1nc2ccccc2s1 | O=C1CCC(Nc2nc(NCc3nc4ccccc4s3)nc(Nc3c(Br)cc(C(=O)N[Dy])cc3Br)n2)CC1 | BRD4 | 0 |
55,863,050 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COc1nc(Cl)ncc1N | NCc1ccccc1N1CCOCC1 | COc1nc(Cl)ncc1Nc1nc(NCc2ccccc2N2CCOCC2)nc(NC(CC(=O)N[Dy])c2ccc(C)cc2)n1 | sEH | 0 |
48,304,210 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cc1cc(N)ccn1 | NCc1ccon1 | Cc1cc(Br)c(Nc2nc(NCc3ccon3)nc(Nc3ccnc(C)c3)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
71,049,801 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | COc1c(F)cc(N)cc1F | Nc1cn[nH]c1 | COc1c(F)cc(Nc2nc(Nc3cn[nH]c3)nc(N[C@@H](CCC(=O)OC3CCCCC3)C(=O)N[Dy])n2)cc1F | BRD4 | 0 |
127,382,633 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)n1 | Cl.NCc1ccsc1C(F)(F)F | O=C(N[Dy])[C@@H](Cc1ccccc1Cl)Nc1nc(NCc2ccsc2C(F)(F)F)nc(Nc2ccnc(Cl)n2)n1 | sEH | 0 |
173,435,404 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCOC1 | Cl.NCCNC(=O)c1ccn[nH]1 | COC(CNc1nc(NCCNC(=O)c2ccn[nH]2)nc(Nc2cc(F)c(F)cc2C(=O)N[Dy])n1)C1CCOC1 | HSA | 0 |
113,372,351 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | CC1(C)OB(c2ccc(Nc3nc(NCc4cn(-c5ccccc5)nc4-c4ccncc4)nc(N[C@H](C(=O)N[Dy])C4CCCCC4)n3)cc2)OC1(C)C | sEH | 0 |
272,307,798 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | Cl.NCc1cscc1C(F)(F)F | O=C(C[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCc2cscc2C(F)(F)F)nc(Nc2nc(-c3ccc(F)cc3)cs2)n1)N[Dy] | BRD4 | 0 |
252,089,985 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)nc1N | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2nc(Cl)ncc2C)nc(N[C@@H](CC(=O)N[Dy])Cc2cccc(F)c2)n1 | BRD4 | 0 |
33,402,075 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | N#Cc1ncc(N)cc1C(F)(F)F | COc1cc(Br)ccc1N | COc1cc(Br)ccc1Nc1nc(Nc2cnc(C#N)c(C(F)(F)F)c2)nc(Nc2cc(OC)c(OC)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
198,634,172 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | Cc1cc(C)nc(Nc2nc(NCC(=O)NCCN3CCOCC3)nc(Nc3ccc(Cl)cc3C(=O)N[Dy])n2)n1 | sEH | 0 |
42,937,534 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Cc1sc(C)c(CN)c1Br.Cl | CCOC(=O)c1cccnc1N | CCOC(=O)c1cccnc1Nc1nc(NCc2c(C)sc(C)c2Br)nc(Nc2cnc(SC)nc2C(=O)N[Dy])n1 | HSA | 0 |
267,543,760 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | NCCc1ccc(N2CCOCC2)c(F)c1 | O=C(C[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCCc2ccc(N3CCOCC3)c(F)c2)nc(NCCc2c[nH]c3cc(Cl)ccc23)n1)N[Dy] | HSA | 0 |
273,850,582 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Cc1ccc(N)cc1Br | Cl.Cl.NCc1ncccc1F | Cc1ccc(Nc2nc(NCc3ncccc3F)nc(N[C@@H](CC(=O)N[Dy])c3ccc(F)cc3)n2)cc1Br | HSA | 0 |
107,411,956 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc[nH]c1=O | Nc1nc2cccc(Br)n2n1 | O=C(N[Dy])[C@H](Cc1ccsc1)Nc1nc(NCc2ccc[nH]c2=O)nc(Nc2nc3cccc(Br)n3n2)n1 | HSA | 0 |
249,807,391 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CSCc1nnc(CN)[nH]1.Cl | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3nnc(CSC)[nH]3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)c1 | HSA | 0 |
68,084,090 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.N#CC1(NC(=O)CN)CC1 | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(NCC(=O)NC4(C#N)CC4)nc(Nc4ccc(C#N)cc4C(=O)N[Dy])n3)sc2c1 | sEH | 0 |
144,612,299 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | NCc1cc(F)cc(F)c1 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | O=C(N[Dy])c1nc(Cl)c(Cl)c(Nc2nc(NCc3ccc(-c4nnn[nH]4)cc3)nc(NCc3cc(F)cc(F)c3)n2)c1Cl | sEH | 0 |
20,731,383 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | COc1nc(C)nc(N)n1 | CCCCC(Nc1nc(Nc2ccc3c(cnn3C(=O)OC(C)(C)C)c2)nc(Nc2nc(C)nc(OC)n2)n1)C(=O)N[Dy] | BRD4 | 0 |
57,619,603 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ccc2cc(Br)ccc2c1 | Cc1cnc(F)c(CN)c1 | Cc1ccc(C[C@H](Nc2nc(NCc3cc(C)cnc3F)nc(Nc3ccc4cc(Br)ccc4c3)n2)C(=O)N[Dy])cc1 | HSA | 0 |
86,741,822 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1 | sEH | 0 |
188,545,412 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | CC(O)(CN)CN1CCOCC1 | Cl.Cl.Cn1cncc1CN | Cn1cncc1CNc1nc(NCC(C)(O)CN2CCOCC2)nc(Nc2ccc(C(=O)N[Dy])cc2C(F)(F)F)n1 | sEH | 0 |
256,906,161 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Nc1ccc(-c2cnco2)cc1 | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | O=C(C[C@@H](Nc1nc(NCC2(c3ccc4c(c3)OCO4)CCCCC2)nc(Nc2ccc(-c3cnco3)cc2)n1)c1ccc(C(F)(F)F)cc1)N[Dy] | BRD4 | 0 |
112,741,876 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | CC(O)(CN)c1ccsc1 | Cn1nnc(CNc2nc(NCC(C)(O)c3ccsc3)nc(N[C@H](C(=O)N[Dy])C3CCCC3)n2)c1C(F)F | HSA | 0 |
105,564,826 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCCC2)c1 | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | CC(C)CC(C)(CNc1nc(Nc2cccc(N3CCCC3)c2)nc(N[C@@H](Cc2ccco2)C(=O)N[Dy])n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | HSA | 0 |
14,462,314 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | COc1ncc(N)cc1C(F)(F)F | Nc1nc2c(Br)cccc2s1 | COc1ncc(Nc2nc(Nc3nc4c(Br)cccc4s3)nc(N3CCN(C(=O)OC(C)(C)C)C3C(=O)N[Dy])n2)cc1C(F)(F)F | HSA | 0 |
43,311,882 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | NCc1cccnc1 | COC(CN)C1CCCOC1 | COC(CNc1nc(NCc2cccnc2)nc(Nc2cnc(SC)nc2C(=O)N[Dy])n1)C1CCCOC1 | BRD4 | 0 |
136,614,236 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1Cl | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(Nc2ccc(Cl)c(C)n2)nc(Nc2c(C(=O)N[Dy])cc(Cl)c(Br)c2F)n1 | sEH | 0 |
63,662,830 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.NCC=Cc1cccnc1 | Nc1nc2nc[nH]c2c(=O)[nH]1 | N#Cc1ccc(C[C@@H](CC(=O)N[Dy])Nc2nc(NCC=Cc3cccnc3)nc(Nc3nc4nc[nH]c4c(=O)[nH]3)n2)cc1 | HSA | 0 |
136,341,124 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | Cl.Cl.NCCN1CCS(=O)CC1 | CN1CCO[C@@H](CNc2nc(NCCN3CCS(=O)CC3)nc(Nc3c(C(=O)N[Dy])cc(Cl)c(Br)c3F)n2)[C@@H]1c1cnn(C)c1 | HSA | 0 |
24,878,690 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1ccc(F)cc1Cl | CC(C)c1nc(N)sc1Br | CCc1cccc(Nc2nc(Nc3nc(C(C)C)c(Br)s3)nc(Nc3ccc(F)cc3Cl)n2)c1C(=O)N[Dy] | sEH | 0 |
79,570,550 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ocnc1CN.Cl | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(NCc2ncoc2C(C)(C)C)nc(NC2(C(=O)N[Dy])CCOCC2)n1 | sEH | 0 |
291,006,600 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(CN)CN(C)C | CC(CN)c1c(Cl)cccc1Cl | CCOC(CNc1nc(NCC(C)c2c(Cl)cccc2Cl)nc(N2CCOC[C@@H]2C(=O)N[Dy])n1)CN(C)C | BRD4 | 0 |
241,507,606 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(N2CCOCC2)CC1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCC3(N4CCOCC4)CC3)nc(N3CCC[C@@H]3COCC(=O)N[Dy])n2)cc1 | HSA | 0 |
44,565,713 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(Nc2n[nH]c3c(Cl)cc([N+](=O)[O-])cc23)nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1)C(=O)N[Dy] | sEH | 0 |
268,334,062 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)o1.Cl | Cl.NCc1nc2ccccc2c(=O)[nH]1 | CSc1ccc(CNc2nc(NCc3nc4ccccc4c(=O)[nH]3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)o1 | HSA | 0 |
177,995,038 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | NCCc1ccc(N2CCOCC2)c(F)c1 | Cc1ccccc1-n1nc(C)c(CNc2nc(NCCc3ccc(N4CCOCC4)c(F)c3)nc(Nc3cc([N+](=O)[O-])ccc3C(=O)N[Dy])n2)c1C | HSA | 0 |
89,971,537 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(F)c(Cl)cc1F | Cl.NCc1nc2cc(F)ccc2o1 | O=C(N[Dy])[C@H](CCC1CCCCC1)Nc1nc(NCc2nc3cc(F)ccc3o2)nc(NCc2cc(F)c(Cl)cc2F)n1 | HSA | 0 |
250,912,095 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1F | Cl.Cl.NCc1ccncc1C(F)(F)F | Cc1c(F)cccc1Nc1nc(NCc2ccncc2C(F)(F)F)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1 | BRD4 | 0 |
216,180,911 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | CC(CN)S(C)=O | CC(CNc1nc(NCC2(N3CCOCC3)CCOCC2)nc(Nc2ccccc2C(=O)c2ccccc2C(=O)N[Dy])n1)S(C)=O | sEH | 0 |
97,876,274 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)nc1 | Cc1cnc(Cl)nc1N | Cc1cnc(Cl)nc1Nc1nc(Nc2ccc(F)nc2)nc(N[C@@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | sEH | 0 |
290,290,559 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Nc1c(O)ncnc1O | O=C(N[Dy])[C@H]1CCN1c1nc(NC[C@@H]2CCO[C@H]2c2cn[nH]c2)nc(Nc2c(O)ncnc2O)n1 | sEH | 0 |
274,967,297 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Cc1cnc(Cl)cc1N | Cc1ccc(S(C)(=O)=O)cc1N | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(Nc2cc(Cl)ncc2C)nc(N[C@@H](CC(=O)N[Dy])c2cccc(Cl)c2Cl)n1 | sEH | 0 |
95,421,821 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc2ccccc2[nH]c1=O | Cc1nnc(N)o1 | Cc1nnc(Nc2nc(NCc3cc4ccccc4[nH]c3=O)nc(N[C@@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)o1 | sEH | 0 |
172,568,765 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(Cl)ccc1N | CC(=O)c1cccc(N)c1 | CC(=O)c1cccc(Nc2nc(Nc3cc(F)c(Br)cc3C(=O)N[Dy])nc(Nc3ccc(Cl)nc3C)n2)c1 | sEH | 0 |
122,311,828 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Br)ccc1N | Nc1cccnc1Cl | COc1nc(Br)ccc1Nc1nc(Nc2cccnc2Cl)nc(N[C@H](Cc2ccc(Cl)cc2)C(=O)N[Dy])n1 | HSA | 0 |
112,144,068 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | NCc1cccc(C(F)(F)F)c1 | O=C(N[Dy])[C@@H](Nc1nc(NCc2cccc(C(F)(F)F)c2)nc(Nc2cncc(Cl)n2)n1)C1CC1 | BRD4 | 0 |
69,209,117 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCC1CCCC2(CCC2)C1O | Cn1nccc1[C@@H]1OCC[C@H]1CN | Cn1nccc1[C@@H]1OCC[C@H]1CNc1nc(NCC2CCCC3(CCC3)C2O)nc(N[C@@H](CC(=O)N[Dy])c2ccc(C#N)cc2)n1 | sEH | 0 |
46,868,856 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | Nc1nncs1 | CC(=O)SCCNc1nc(Nc2nncs2)nc(Nc2cc(C(=O)N[Dy])c(Br)cc2C)n1 | BRD4 | 0 |
158,851,947 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2cnco2)cc1 | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | CC(C)(C)OC(=O)N1Cc2c(Nc3nc(Nc4ccc(-c5cnco5)cc4)nc(Nc4cc(Br)c(F)cc4C(=O)N[Dy])n3)n[nH]c2C1(C)C | BRD4 | 0 |
81,898,419 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccnc(N)c1 | CN(Cc1ccco1)Cc1ccccc1CN | COC(=O)c1ccnc(Nc2nc(NCc3ccccc3CN(C)Cc3ccco3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | BRD4 | 0 |
206,760,389 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(Cl)nc(Cl)c1Nc1nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(Nc2ccc3cc(C(=O)N[Dy])ccc3c2)n1 | sEH | 0 |
191,055,488 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | Nc1cncc(F)c1 | Cc1ccc(Nc2nc(Nc3cncc(F)c3)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)cc1Br | sEH | 0 |
180,346,917 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | Cl.NCCC(=O)NCc1ccccc1 | O=C(CCNc1nc(NCC=C(Cl)Cl)nc(Nc2ccc(Br)c(C(=O)N[Dy])c2)n1)NCc1ccccc1 | BRD4 | 0 |
93,155,541 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC12CC3CC(CC(C3)C1)C2 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | O=C(N[Dy])[C@H](Cc1ccc(Br)cc1)Nc1nc(NC[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@H]23)nc(NCC23CC4CC(CC(C4)C2)C3)n1 | BRD4 | 0 |
7,426,207 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(Br)c(F)n1 | NCCc1nccc(C2CC2)n1 | C=CCC(Nc1nc(NCCc2nccc(C3CC3)n2)nc(Nc2ccc(Br)c(F)n2)n1)C(=O)N[Dy] | HSA | 0 |
35,930,996 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | Nc1ncccc1C=O | CC1CC(CN)C(C)O1 | COc1ccc(C[C@H](Nc2nc(NCC3CC(C)OC3C)nc(Nc3ncccc3C=O)n2)C(=O)N[Dy])cc1OC | sEH | 0 |
183,930,321 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cn1 | Cc1cnc(O)c(N)c1 | Cc1cnc(O)c(Nc2nc(Nc3ccc(C(=O)N[Dy])c(C(F)(F)F)c3)nc(Nc3ccc(Cl)cn3)n2)c1 | BRD4 | 0 |
1,719,410 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCc1ccno1 | C=CCOCCCN | C#CC[C@@H](Nc1nc(NCCCOCC=C)nc(NCCc2ccno2)n1)C(=O)N[Dy] | sEH | 0 |
91,649,705 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1ncccc1CN.Cl.Cl | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(NCc4cccnc4N(C)C)nc(N[C@@H](Cc4cc(F)c(F)c(F)c4)C(=O)N[Dy])n3)sc2c1 | sEH | 0 |
247,040,594 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccn1 | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | O=C(C[C@@H](Cc1ccc(Cl)cc1)Nc1nc(NCc2ccccn2)nc(NCc2ccc(N3CCOCC3)cc2C(F)(F)F)n1)N[Dy] | sEH | 0 |
75,400,075 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC[C@H](CN)OC | Cc1ccc(Cl)c(N)c1 | COC[C@H](CNc1nc(Nc2cc(C)ccc2Cl)nc(NC2(C(=O)N[Dy])CC2)n1)OC | HSA | 0 |
133,282,315 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(C(C)C)n1 | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | Cc1cc(Nc2nc(NCc3nc4c(F)c(F)ccc4[nH]3)nc(Nc3c(Br)cc(C(=O)N[Dy])cc3Br)n2)n(C(C)C)n1 | HSA | 0 |
148,537,672 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | Cn1nccc1[C@@H]1OCC[C@H]1CN | Cc1cc(Nc2nc(NC[C@@H]3CCO[C@H]3c3ccnn3C)nc(Nc3c(F)cc(Br)cc3C(=O)N[Dy])n2)ncc1Cl | HSA | 0 |
261,380,252 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Nc1cccnc1Cl | Nc1cccc(F)n1 | O=C(C[C@@H](Nc1nc(Nc2cccc(F)n2)nc(Nc2cccnc2Cl)n1)c1cccs1)N[Dy] | sEH | 0 |
174,103,452 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | N#Cc1ccc2nc(N)sc2c1 | N#Cc1ccc2nc(Nc3nc(Nc4cc(F)c(F)cc4C(=O)N[Dy])nc(Nc4cc(N5CCNCC5)ccc4[N+](=O)[O-])n3)sc2c1 | BRD4 | 0 |
225,234,521 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | Cc1c(N)cccc1F | Cc1c(F)cccc1Nc1nc(NCc2cc(=O)c(O)co2)nc(Nc2nc(Cl)ccc2C(=O)N[Dy])n1 | sEH | 0 |
86,718 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1CCCC(CN)O1 | Nc1nccc(-c2cccnc2)n1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCC2CCCC(C)O2)nc(Nc2nccc(-c3cccnc3)n2)n1 | BRD4 | 0 |
83,931,175 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | CC1CN(S(=O)(=O)CCNc2nc(NCc3cccc(C(=O)N[Dy])c3)nc(NC[C@H]3C[C@H](c4nnc(C(C)C)[nH]4)C[C@H]3O)n2)CC(C)O1 | HSA | 0 |
123,354,369 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | CCOCCCN | CCOCCCNc1nc(Nc2ccnc(OC)c2)nc(N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | BRD4 | 0 |
164,267,113 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | NCc1ccsc1Br | O=C(N[Dy])c1ccc(Br)c(Nc2nc(NCc3ccsc3Br)nc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c1 | HSA | 0 |
155,885,439 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | Cc1cccc2oc(CCN)nc12.Cl.Cl | CCC(CNc1nc(NCCc2nc3c(C)cccc3o2)nc(Nc2cc(-n3cccn3)ccc2C(=O)N[Dy])n1)Oc1ccccc1C | BRD4 | 0 |
234,486,106 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | COc1cc(N)cc(OC)c1 | NCCc1ccncc1F | COc1cc(Nc2nc(NCCc3ccncc3F)nc(N3CC(C(=O)N[Dy])C3)n2)cc(OC)c1 | HSA | 0 |
236,439,323 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CC(=O)c1ccc(N)c(F)c1 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | CC(=O)c1ccc(Nc2nc(NCC(=O)NCCN3CCOCC3)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)c(F)c1 | sEH | 0 |
221,473,628 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | Nc1cc(Cl)c([N+](=O)[O-])cn1 | CS(=O)(=O)NC1CCCC1CNc1nc(Nc2cc(Cl)c([N+](=O)[O-])cn2)nc(Nc2cnccc2C(=O)N[Dy])n1 | sEH | 0 |
273,296,599 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cn1 | CSc1ccc(CN)o1.Cl | CSc1ccc(CNc2nc(Nc3ccc(N4CCOCC4)cn3)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)o1 | HSA | 0 |
287,031,497 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc[n+]([O-])c1 | CN1CCN(C(=O)CN)CC1 | CN1CCN(C(=O)CNc2nc(NCc3ccc[n+]([O-])c3)nc(N3c4ccccc4C[C@H]3C(=O)N[Dy])n2)CC1 | sEH | 0 |
118,691,179 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | Cc1ccc(N)c(CO)c1 | Cc1ccc(Nc2nc(Nc3nc(-c4cccnc4)cs3)nc(N[C@H](Cc3cc(F)cc(F)c3)C(=O)N[Dy])n2)c(CO)c1 | HSA | 0 |
120,397,996 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC12CCOCC2 | NCC1CN2CCN1CC2 | O=C(N[Dy])[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCC2CN3CCN2CC3)nc(NCC2CC23CCOCC3)n1 | HSA | 0 |
252,599,303 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(O)cn1 | CC1(C)CCOC1CCN | CC1(C)CCOC1CCNc1nc(Nc2ccc(O)cn2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccc(F)c2)n1 | sEH | 0 |
107,375,321 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccn[nH]1 | CC(O)CCN | CC(O)CCNc1nc(NCCNC(=O)c2ccn[nH]2)nc(N[C@@H](Cc2ccsc2)C(=O)N[Dy])n1 | sEH | 0 |
100,340,969 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1csc(N)n1 | Nc1ccncn1 | CCOC(=O)c1csc(Nc2nc(Nc3ccncn3)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)n1 | sEH | 0 |
262,634,422 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | Nc1nc2c(Br)cccc2s1 | CC1(CCCCNc2nc(Nc3nc4c(Br)cccc4s3)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)OCCO1 | HSA | 0 |
2,458,481 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cccc(-c2cc(N)on2)c1 | N#Cc1cnn(-c2ccccc2)c1N | C#CC[C@@](C)(Nc1nc(Nc2cc(-c3cccc(OC)c3)no2)nc(Nc2c(C#N)cnn2-c2ccccc2)n1)C(=O)N[Dy] | sEH | 0 |
290,488,323 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cn1cc(CN)cn1 | NCc1ccc(NC(=O)c2ccco2)cc1 | Cn1cc(CNc2nc(NCc3ccc(NC(=O)c4ccco4)cc3)nc(N3CC[C@@H]3C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
253,178,600 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)cc1N | Cl.Cn1cc(CN)c(Br)n1 | Cc1cnc(Cl)cc1Nc1nc(NCc2cn(C)nc2Br)nc(N[C@@H](CC(=O)N[Dy])Cc2ccccc2Cl)n1 | sEH | 0 |
232,011,505 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | Nc1ncnc(=O)[nH]1 | O=C(N[Dy])c1cnc(Nc2nc(Nc3ncnc(=O)[nH]3)nc(Nc3nc(Cl)ccc3Cl)n2)s1 | HSA | 0 |
290,435,020 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCCO1 | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(NC[C@@H]3CCCO3)nc(N3CC[C@@H]3C(=O)N[Dy])n2)ccc1Cl | HSA | 0 |
116,899,380 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1Br | NCc1ccc(Oc2cccnc2)c(F)c1 | Cc1c(Br)cccc1Nc1nc(NCc2ccc(Oc3cccnc3)c(F)c2)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 0 |
175,662,713 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | COc1ccc(CNc2nc(NC[C@@H]3OCCN(C)[C@H]3c3cnn(C)c3)nc(Nc3cc(F)ccc3C(=O)N[Dy])n2)c(C)c1OC | sEH | 0 |
69,955,002 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | COCc1ccc(N)cc1 | NCc1cnns1 | COCc1ccc(Nc2nc(NCc3cnns3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(C#N)c3)n2)cc1 | BRD4 | 0 |
168,055,958 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(F)c1CN | CC1Cc2cc(CN)ccc2O1 | COc1cccc(F)c1CNc1nc(NCc2ccc3c(c2)CC(C)O3)nc(Nc2cc(Cl)cc(C(=O)N[Dy])c2)n1 | sEH | 0 |
166,128,117 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(=O)[nH]c1=O | Nc1ncnc(Cl)c1Cl | Cn1cc(CNc2nc(Nc3cc(C(=O)N[Dy])ccc3C(F)(F)F)nc(Nc3ncnc(Cl)c3Cl)n2)c(=O)[nH]c1=O | BRD4 | 0 |
145,173,227 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(-c2cc(N)on2)c1 | Cc1ccc(CN)n1C | COc1cccc(-c2cc(Nc3nc(NCc4ccc(C)n4C)nc(Nc4c(Cl)cc(Cl)nc4C(=O)N[Dy])n3)on2)c1 | sEH | 0 |
96,781,410 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1Cl | Nc1cnc(Cl)c(Cl)c1 | O=C(N[Dy])[C@H](Cc1ccc(Cl)cc1Cl)Nc1nc(Nc2cnc(Cl)c(Cl)c2)nc(Nc2ccc(F)cc2Cl)n1 | BRD4 | 0 |
121,858,822 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(O)cn1 | Cn1cncc1C(CN)N1CCCC1 | Cn1cncc1C(CNc1nc(Nc2ccc(O)cn2)nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1)N1CCCC1 | HSA | 0 |
73,524,348 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(=O)[nH]c1=O | CC(CN)c1c(Cl)cccc1Cl | CC(CNc1nc(NCc2cn(C)c(=O)[nH]c2=O)nc(NC(CCc2ccccc2)C(=O)N[Dy])n1)c1c(Cl)cccc1Cl | BRD4 | 0 |
35,370,678 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | Cl.Cl.NCc1cncc(F)c1 | Cl.NCC1CCCOC1 | COc1ccc(C[C@H](Nc2nc(NCc3cncc(F)c3)nc(NCC3CCCOC3)n2)C(=O)N[Dy])cc1OC | BRD4 | 0 |
68,209,779 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCc1cocn1 | Nc1cc(Cl)ncn1 | N#Cc1ccc(Nc2nc(NCc3cocn3)nc(Nc3cc(Cl)ncn3)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
144,760,380 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | CCOc1ccnc(N)c1 | CCOc1ccnc(Nc2nc(Nc3ccc4c(c3)CCC4=O)nc(Nc3c(Cl)c(Cl)nc(C(=O)N[Dy])c3Cl)n2)c1 | BRD4 | 0 |
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