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 |
|---|---|---|---|---|---|---|
79,296,286 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | CS(=O)(=O)c1ccc(N)cc1 | CS(=O)(=O)c1ccc(Nc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(NC3(C(=O)N[Dy])CCCCC3)n2)cc1 | HSA | 0 |
217,228,120 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(CCN)s1.Cl.Cl | Cl.NCC1CCC2(CCC2)CO1 | Cc1cnc(CCNc2nc(NCC3CCC4(CCC4)CO3)nc(Nc3cccnc3C(=O)N[Dy])n2)s1 | HSA | 0 |
13,061,422 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ncco1 | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(Nc2ncco2)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | HSA | 0 |
43,629,323 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(CN)OC(C)(C)C.Cl | C=CCOCCN | C=CCOCCNc1nc(NCC(C)OC(C)(C)C)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc2ccccc2)n1 | sEH | 0 |
95,844,817 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc(-c2cccnc2)n1 | NCc1cn2cccc(F)c2n1 | O=C(N[Dy])[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCc2cn3cccc(F)c3n2)nc(Nc2nccc(-c3cccnc3)n2)n1 | HSA | 0 |
226,447,883 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(Nc3nc4cc(C(=O)N[Dy])ccc4[nH]3)n2)n1 | sEH | 0 |
23,951,831 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1F | Nc1n[nH]c2cc(Cl)ccc12 | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(Nc2ncccc2F)nc(Nc2n[nH]c3cc(Cl)ccc23)n1 | sEH | 0 |
48,083,674 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CN1CC(CCN)CC1=O | Nc1nc2cccc(Br)n2n1 | Cc1cc(Br)c(Nc2nc(NCCC3CC(=O)N(C)C3)nc(Nc3nc4cccc(Br)n4n3)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
178,787,750 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | COC(=O)c1ccnc(N)c1 | CCOC(=O)c1ncccc1Nc1nc(Nc2cc(C(=O)OC)ccn2)nc(Nc2cc3ccccc3cc2C(=O)N[Dy])n1 | sEH | 0 |
169,362,586 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | NCc1sncc1Br | O=C(N[Dy])c1ccc(Cl)cc1Nc1nc(NCc2ccc(-n3cncn3)cc2)nc(NCc2sncc2Br)n1 | HSA | 0 |
148,257,846 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | Cl.Cl.Cn1cncc1CN | CCC(CNc1nc(NCc2cncn2C)nc(Nc2c(F)cc(Br)cc2C(=O)N[Dy])n1)Oc1ccccc1C | BRD4 | 0 |
224,049,406 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | C=C(Cl)CN.Cl | C=C(Cl)CNc1nc(Nc2nc(C(F)(F)F)c(C(=O)N[Dy])s2)nc(Nc2ccc(C#N)cc2[N+](=O)[O-])n1 | HSA | 0 |
143,407,776 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | COC(=O)c1cc(Cl)ccc1N | COC(=O)c1cc(Cl)ccc1Nc1nc(NCC(c2cncn2C)N2CCCC2)nc(Nc2c(C(=O)N[Dy])sc3ncccc23)n1 | BRD4 | 0 |
127,168,868 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1c(Br)cncc1Br | Nc1nc2ccc(Cl)cc2s1 | O=C(N[Dy])[C@@H](Cc1ccccc1Cl)Nc1nc(NCc2c(Br)cncc2Br)nc(Nc2nc3ccc(Cl)cc3s2)n1 | sEH | 0 |
89,277,210 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | Nc1cc[nH]c(=O)n1 | O=C(N[Dy])[C@H](CC1CC1)Nc1nc(Nc2cc[nH]c(=O)n2)nc(Nc2nc(-c3cccnc3)cs2)n1 | BRD4 | 0 |
86,687,155 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | NCc1c(Br)cncc1Br | O=C(N[Dy])[C@H](Nc1nc(NCCc2c[nH]c3cc(Cl)ccc23)nc(NCc2c(Br)cncc2Br)n1)C1CCCCC1 | HSA | 0 |
232,427,695 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(-c2ccccc2)n1 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | Cc1cc(Nc2nc(NCc3cn(-c4ccccc4)nc3-c3ccncc3)nc(N3CCCC3C(=O)N[Dy])n2)n(-c2ccccc2)n1 | HSA | 0 |
118,900,827 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | Cc1nnc(N)s1 | Cc1nnc(Nc2nc(Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)s1 | BRD4 | 0 |
24,438,511 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.Cl.NCC=Cc1cccnc1 | Cc1sc(N)c(C#N)c1C | CCc1cccc(Nc2nc(NCC=Cc3cccnc3)nc(Nc3sc(C)c(C)c3C#N)n2)c1C(=O)N[Dy] | HSA | 0 |
56,308,696 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCC1(OCCO)CCC1 | Cc1cc(Cl)nc(Cl)c1N | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCC3(OCCO)CCC3)nc(Nc3c(C)cc(Cl)nc3Cl)n2)cc1 | HSA | 0 |
182,459,345 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | Nc1ccc([N+](=O)[O-])c(F)c1 | O=C(O)c1cc(Nc2nc(NCc3nc4cnccc4s3)nc(Nc3ccc([N+](=O)[O-])c(F)c3)n2)ccc1C(=O)N[Dy] | sEH | 0 |
265,336,075 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCN1C(=O)CCC1=O | Nc1ccc2nccnc2c1 | O=C(C[C@H](Cc1ccc(Br)cc1)Nc1nc(NCCCN2C(=O)CCC2=O)nc(Nc2ccc3nccnc3c2)n1)N[Dy] | HSA | 0 |
29,517,161 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ccc(O)c(N)c1 | Cl.Cl.NCCCN1CCNC(=O)C1 | CCOC(=O)c1ccc(O)c(Nc2nc(NCCCN3CCNC(=O)C3)nc(Nc3cc(N)c(C(=O)N[Dy])cc3OC)n2)c1 | sEH | 0 |
38,251,221 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCON(C)C(=O)CN.Cl | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | CCON(C)C(=O)CNc1nc(NCCc2c[nH]c3cc(Cl)ccc23)nc(Nc2c(OC)cccc2C(=O)N[Dy])n1 | BRD4 | 0 |
281,212,738 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCS(=O)(=O)N1CC(CN)C1.Cl | Nc1nc2ccccc2[nH]1 | CCS(=O)(=O)N1CC(CNc2nc(Nc3nc4ccccc4[nH]3)nc(N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[Dy])n2)C1 | HSA | 0 |
73,985,615 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | C=C(C)C(=O)NCCN.Cl | C=C(C)C(=O)NCCNc1nc(Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)nc(NC(CCc2ccccc2)C(=O)N[Dy])n1 | sEH | 0 |
223,433,727 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | COc1ccc(N)cc1OC | CCC(CC)(CNc1nc(Nc2ccc(OC)c(OC)c2)nc(Nc2nc(C(F)(F)F)c(C(=O)N[Dy])s2)n1)OC | BRD4 | 0 |
6,925,151 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | Nc1ccc2nccn2c1 | C=CCC(Nc1nc(NCCOc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)n2)nc(Nc2ccc3nccn3c2)n1)C(=O)N[Dy] | sEH | 0 |
17,500,020 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC1(C)CC(CN)C(C)(C)O1 | NCC1CCCn2ccnc21 | CC(C)CC(Nc1nc(NCC2CCCn3ccnc32)nc(NCC2CC(C)(C)OC2(C)C)n1)C(=O)N[Dy] | BRD4 | 0 |
246,996,738 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCN1CCCOCC1 | Nc1nc(Cl)c2cc[nH]c2n1 | O=C(C[C@@H](Cc1ccc(Cl)cc1)Nc1nc(NCCN2CCCOCC2)nc(Nc2nc(Cl)c3cc[nH]c3n2)n1)N[Dy] | BRD4 | 0 |
186,911,536 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | Cc1c(N)cccc1F | Cc1c(F)cccc1Nc1nc(NCCNC(=O)c2ccc(Cl)cc2)nc(Nc2ccc(C(=O)N[Dy])c([N+](=O)[O-])c2)n1 | HSA | 0 |
278,246,708 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cc1nc(Cl)ccc1N | CC(CN)Cn1cccn1 | Cc1nc(Cl)ccc1Nc1nc(NCC(C)Cn2cccn2)nc(Nc2ccc(CC(=O)N[Dy])cc2)n1 | sEH | 0 |
157,170,772 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(CN)cn1.Cl.Cl | Nc1cc(C2CC2)[nH]n1 | COc1cnc(CNc2nc(Nc3cc(C4CC4)[nH]n3)nc(Nc3cc(Br)c(Cl)cc3C(=O)N[Dy])n2)cn1 | HSA | 0 |
181,523,954 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | Nc1ccc2c(c1)CNC2=O | O=C1NCc2cc(Nc3nc(NCc4nnc(-c5ccncc5)[nH]4)nc(Nc4ccc(Br)cc4C(=O)N[Dy])n3)ccc21 | sEH | 0 |
252,661,267 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ncccc12 | COc1ccc(N)cc1OC | COc1ccc(Nc2nc(Nc3cccc4ncccc34)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)cc1OC | HSA | 0 |
126,841,625 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Nc1cnccn1 | O=C(N[Dy])[C@@H](Cc1ccccc1Cl)Nc1nc(NCC2CCN(CC(F)F)CC2)nc(Nc2cnccn2)n1 | sEH | 0 |
235,333,580 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | C=C(C)COCCN.Cl | CCOc1cc(N)ccn1 | C=C(C)COCCNc1nc(Nc2ccnc(OCC)c2)nc(N2Cc3ccccc3C2C(=O)N[Dy])n1 | sEH | 0 |
25,000,821 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | Nc1nc(-c2ccc(Cl)cc2)cs1 | CCc1cccc(Nc2nc(Nc3nc(-c4ccc(Cl)cc4)cs3)nc(Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)n2)c1C(=O)N[Dy] | BRD4 | 0 |
90,374,067 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ncc1Cl | CN1CCN(C(=O)CCN)CC1 | CN1CCN(C(=O)CCNc2nc(Nc3nc(Cl)ncc3Cl)nc(N[C@@H](CCC3CCCCC3)C(=O)N[Dy])n2)CC1 | BRD4 | 0 |
169,705,414 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1c(F)cccc1F | N#Cc1c[nH]nc1N | N#Cc1c[nH]nc1Nc1nc(Nc2cc(Cl)ccc2C(=O)N[Dy])nc(Nc2c(F)cccc2F)n1 | HSA | 0 |
105,669,459 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1noc2ccc(F)cc12 | COC(=O)c1cc(OC)c(OC)cc1N | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(Nc2noc3ccc(F)cc23)nc(N[C@@H](Cc2ccco2)C(=O)N[Dy])n1 | BRD4 | 0 |
141,315,544 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | NCCN1CCC2(C1)OCCO2 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | O=C(N[Dy])c1cnn(-c2ccc(F)cc2)c1Nc1nc(NCCN2CCC3(C2)OCCO3)nc(NCc2nc(-c3ccncc3)no2)n1 | HSA | 0 |
227,270,874 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1csc(=O)[nH]1 | COC(=O)c1cc(N)cc(O)c1 | COC(=O)c1cc(O)cc(Nc2nc(NCc3csc(=O)[nH]3)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)c1 | BRD4 | 0 |
40,858,554 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)CC1CC1 | Cl.Cl.NCCNC(=O)c1cnccn1 | COc1nccc(C(=O)N[Dy])c1Nc1nc(NCCNC(=O)c2cnccn2)nc(NCC(F)(F)CC2CC2)n1 | BRD4 | 0 |
278,426,753 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCCNC(=O)c1ccccc1F | Cl.Cl.NCC#Cc1cccnc1 | O=C(Cc1ccc(Nc2nc(NCC#Cc3cccnc3)nc(NCCNC(=O)c3ccccc3F)n2)cc1)N[Dy] | sEH | 0 |
241,402,530 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnnn1 | Nc1ccc2nccnc2c1 | O=C(COC[C@H]1CCCN1c1nc(NCCn2cnnn2)nc(Nc2ccc3nccnc3c2)n1)N[Dy] | BRD4 | 0 |
116,017,662 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | NCCC(=O)N1CCN(c2ccccn2)CC1 | O=C(N[Dy])[C@@H](CC1CCCC1)Nc1nc(NCCC(=O)N2CCN(c3ccccn3)CC2)nc(NCC(=O)N2CCCO2)n1 | BRD4 | 0 |
149,458,920 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | COC(C)(CN)C1CC1 | COc1cccc(-c2cc(N)on2)c1 | COc1cccc(-c2cc(Nc3nc(NCC(C)(OC)C4CC4)nc(Nc4c(F)cc(C(=O)N[Dy])cc4F)n3)on2)c1 | BRD4 | 0 |
272,321,806 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ncc1Cl | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(Nc2nc(Cl)ncc2Cl)nc(N[C@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1 | HSA | 0 |
192,454,785 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1Cl | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | N#Cc1cc(Nc2nc(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)nc(Nc3ccc(C(=O)N[Dy])cc3O)n2)ccc1Cl | BRD4 | 0 |
232,736,371 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | NCc1cnns1 | O=C(N[Dy])C1CCCN1c1nc(NCc2cnns2)nc(Nc2ccc(O)cc2Cl)n1 | HSA | 0 |
263,877,129 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | COCc1ccccc1CN | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | COCc1ccccc1CNc1nc(NCc2ccc(N3CCOCC3)cc2C(F)(F)F)nc(N[C@H](CC(=O)N[Dy])Cc2c(F)c(F)c(F)c(F)c2F)n1 | BRD4 | 0 |
180,463,650 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)sc2c1CCCC2 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)nc(Nc3sc4c(c3C#N)CCCC4)n2)sc1Br | BRD4 | 0 |
33,159,161 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Cl.Cl.NCCN1CCS(=O)CC1 | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | COc1cc(Nc2nc(NCCN3CCS(=O)CC3)nc(NCC3(c4ccc(Cl)cc4Cl)CCCC3)n2)c(C(=O)N[Dy])cc1OC | sEH | 0 |
73,718,643 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | Cc1cc(N)n(C(C)C)n1 | Cc1cc(Nc2nc(NC3=NC(=O)CS3)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)n(C(C)C)n1 | BRD4 | 0 |
261,491,151 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | Nc1cccc(OC(F)F)c1 | CC(=O)SCCNc1nc(Nc2cccc(OC(F)F)c2)nc(N2CCC[C@H]2CC(=O)N[Dy])n1 | BRD4 | 0 |
159,040,138 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1C=O | COC[C@H](CN)OC | COC[C@H](CNc1nc(Nc2cc(Br)c(F)cc2C(=O)N[Dy])nc(Nc2ncccc2C=O)n1)OC | HSA | 0 |
164,944,903 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1[N+](=O)[O-] | Cl.NCc1cc(=O)[nH]c2ccccc12 | Cc1nc(Nc2nc(NCc3cc(=O)[nH]c4ccccc34)nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)n2)ccc1[N+](=O)[O-] | HSA | 0 |
128,798,800 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)c(Cl)cc1N | Cl.NCC(=O)NCc1ccncc1 | COc1cc(F)c(Cl)cc1Nc1nc(NCC(=O)NCc2ccncc2)nc(N[C@H]2C=C[C@@H](C(=O)N[Dy])C2)n1 | HSA | 0 |
59,534,075 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(F)ccc1N | N#Cc1c(N)cccc1F | Cc1cccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc(F)cc2C#N)nc(Nc2cccc(F)c2C#N)n1 | sEH | 0 |
207,600,688 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCNC(=O)c1ccc(F)cc1 | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(NCCCNC(=O)c2ccc(F)cc2)nc(Nc2cccc(-c3cccc(C(=O)N[Dy])c3)c2O)n1 | HSA | 0 |
235,585,344 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | NCC1CCC(F)(F)CC1 | COc1ccc(CNc2nc(NCC3CCC(F)(F)CC3)nc(N3Cc4ccccc4C3C(=O)N[Dy])n2)c(C)c1OC | BRD4 | 0 |
174,957,096 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(F)c(Cl)cc1F | CCOc1cc2c(cc1CN)OC(C)C2.Cl | CCOc1cc2c(cc1CNc1nc(NCc3cc(F)c(Cl)cc3F)nc(Nc3cc(F)cc(F)c3C(=O)N[Dy])n1)OC(C)C2 | BRD4 | 0 |
197,880,453 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cn1cc(-c2ccccc2CN)cn1 | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(NCc2ccccc2-c2cnn(C)c2)nc(Nc2ccc(Cl)c(C(=O)N[Dy])c2)n1 | BRD4 | 0 |
106,759,919 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1noc2ccc(F)cc12 | Nc1cc[nH]c(=O)n1 | O=C(N[Dy])[C@H](Cc1cccs1)Nc1nc(Nc2cc[nH]c(=O)n2)nc(Nc2noc3ccc(F)cc23)n1 | sEH | 0 |
4,477,226 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOCCCN | Cl.Cl.NCc1ccc(O)c2ncccc12 | C#CC[C@H](Nc1nc(NCCCOCC)nc(NCc2ccc(O)c3ncccc23)n1)C(=O)N[Dy] | sEH | 0 |
105,768,980 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | COC(=O)c1sccc1N | CCN(CCCNc1nc(Nc2ccsc2C(=O)OC)nc(N[C@@H](Cc2cccs2)C(=O)N[Dy])n1)S(C)(=O)=O | sEH | 0 |
294,979,406 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1ccccc1N1CCOCC1 | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(NCc4ccccc4N4CCOCC4)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n3)sc2c1 | sEH | 0 |
39,922,370 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | N#Cc1cc(F)ccc1N | NCc1nc(-c2ccsc2)no1 | COc1cccc(Nc2nc(NCc3nc(-c4ccsc4)no3)nc(Nc3ccc(F)cc3C#N)n2)c1C(=O)N[Dy] | sEH | 0 |
97,080,559 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCON(CC)C(=O)CN.Cl | COc1ccc(N)c(Cl)c1 | CCON(CC)C(=O)CNc1nc(Nc2ccc(OC)cc2Cl)nc(N[C@@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | HSA | 0 |
79,816,272 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | COc1cc(C#N)c(F)cc1N | COc1cc(C#N)c(F)cc1Nc1nc(NCCCCOc2ccccc2OC)nc(NC2(C(=O)N[Dy])CCOCC2)n1 | BRD4 | 0 |
248,742,384 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | Cc1cccc2oc(CCN)nc12.Cl.Cl | Cc1cc(C)c(Nc2nc(NCCc3nc4c(C)cccc4o3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)c([N+](=O)[O-])c1 | BRD4 | 0 |
277,699,250 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | NCc1cccc(N2CCOCC2)c1 | O=C(C[C@H]1Cc2ccccc2CN1c1nc(NCc2cccc(N3CCOCC3)c2)nc(Nc2ccc3ncoc3c2)n1)N[Dy] | sEH | 0 |
237,308,264 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1ccc(CC2COC(=O)N2)cc1 | Nc1ccc(F)c(Cl)c1 | O=C(CC(Nc1nc(Nc2ccc(CC3COC(=O)N3)cc2)nc(Nc2ccc(F)c(Cl)c2)n1)c1ccc(Br)cc1)N[Dy] | sEH | 0 |
283,030,254 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccn1 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | CS(=O)(=O)Nc1ccc(-c2csc(Nc3nc(Nc4cc(Cl)ccn4)nc(N4CSC[C@H]4C(=O)N[Dy])n3)n2)cc1 | BRD4 | 0 |
168,530,798 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(F)(F)CC1 | Cc1cc(N)n(C(C)C)n1 | Cc1cc(Nc2nc(NCC3CCC(F)(F)CC3)nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)n2)n(C(C)C)n1 | sEH | 0 |
167,553,345 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)c(F)c1 | NCc1nc2c(s1)CCCC2 | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(NCc3nc4c(s3)CCCC4)nc(Nc3cc(F)c(F)c(F)c3)n2)c1 | BRD4 | 0 |
70,485,481 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | NCC1CCN(c2ccncc2)CC1 | Nc1nc(Cl)c2cn[nH]c2n1 | N#Cc1cccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCC3CCN(c4ccncc4)CC3)nc(Nc3nc(Cl)c4cn[nH]c4n3)n2)c1 | HSA | 0 |
131,774,531 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)cc(Cl)n1 | Nc1cc2cccnc2c2ncccc12 | O=C(N[Dy])[C@@H]1CC[C@H](Nc2nc(Nc3nc(Cl)cc(Cl)n3)nc(Nc3cc4cccnc4c4ncccc34)n2)C1 | sEH | 0 |
57,605,514 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ccc2c(c1)C(O)CCC2 | Nc1cc(F)c(F)cc1Br | Cc1ccc(C[C@H](Nc2nc(Nc3ccc4c(c3)C(O)CCC4)nc(Nc3cc(F)c(F)cc3Br)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
48,701,954 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | NCCC1CSC1 | N#Cc1c(N)sc2c1CCCC2 | Cc1cc(Br)c(Nc2nc(NCCC3CSC3)nc(Nc3sc4c(c3C#N)CCCC4)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
124,518,916 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | NCc1ccc2[nH]ccc2c1 | CSc1ccc(CNc2nc(NCc3ccc4[nH]ccc4c3)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)cc1C#N | HSA | 0 |
3,898,094 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1ccno1 | Cc1cc(O)ccc1N | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCCc2ccno2)nc(Nc2ccc(O)cc2C)n1 | sEH | 0 |
264,557,407 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c([N+](=O)[O-])c1 | CC1Cc2cc(CN)ccc2O1 | CC1Cc2cc(CNc3nc(Nc4ccc(F)c([N+](=O)[O-])c4)nc(N[C@H](CC(=O)N[Dy])Cc4c(F)c(F)c(F)c(F)c4F)n3)ccc2O1 | HSA | 0 |
231,673,460 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1F | Cl.NCC1CCCC2(CCC2)C1O | N#Cc1cc(Nc2nc(NCC3CCCC4(CCC4)C3O)nc(Nc3ncc(C(=O)N[Dy])s3)n2)ccc1F | sEH | 0 |
59,327,482 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | NCCc1ccncc1F | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCCc2ccncc2F)nc(NCc2ccc(-n3cncn3)cc2)n1 | HSA | 0 |
63,541,893 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cc1cc(Cl)ncc1N | Cl.Cl.NCc1nc2c(s1)CCC2 | Cc1cc(Cl)ncc1Nc1nc(NCc2nc3c(s2)CCC3)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | BRD4 | 0 |
75,263,229 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1CN(c2cc(CN)ccn2)CCO1 | Nc1n[nH]c2cc(F)ccc12 | CC1CN(c2cc(CNc3nc(Nc4n[nH]c5cc(F)ccc45)nc(NC4(C(=O)N[Dy])CC4)n3)ccn2)CCO1 | BRD4 | 0 |
177,159,836 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2cc(F)ccc2o1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(NCc3nc4cc(F)ccc4o3)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)sc1Br | sEH | 0 |
223,821,869 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nc2c(s1)COCC2 | NCCC1CCOC1 | O=C(N[Dy])c1sc(Nc2nc(NCCc3nc4c(s3)COCC4)nc(NCCC3CCOC3)n2)nc1C(F)(F)F | sEH | 0 |
129,735,040 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | Nc1ccc2ncoc2c1 | CCC(CC)(CNc1nc(Nc2ccc3ncoc3c2)nc(N[C@H]2CCC[C@@H]2C(=O)N[Dy])n1)OC | HSA | 0 |
33,793,707 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CC(=O)SCCN.Cl | Cl.Cl.NCc1nc2c(s1)CCC2 | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCCSC(C)=O)nc(NCc3nc4c(s3)CCC4)n2)c1 | BRD4 | 0 |
161,678,567 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ncccc1N | C=CCOC(C)CN | C=CCOC(C)CNc1nc(Nc2cccnc2C)nc(Nc2cc(Br)cnc2C(=O)N[Dy])n1 | sEH | 0 |
169,396,553 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(=O)[nH]c1=O | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | Cn1cc(CNc2nc(NCC(O)c3ccc(Cl)s3)nc(Nc3cc(Cl)ccc3C(=O)N[Dy])n2)c(=O)[nH]c1=O | sEH | 0 |
213,379,767 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | Nc1nc(-c2ccc(Cl)cc2)cs1 | O=C(N[Dy])c1c(F)cccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)nc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1 | BRD4 | 0 |
143,835,638 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | CC1CN(c2cc(CN)ccn2)CCO1 | CC1CN(c2cc(CNc3nc(Nc4ccccc4N4CCN(C(=O)OC(C)(C)C)CC4)nc(Nc4c(Cl)c(Cl)nc(C(=O)N[Dy])c4Cl)n3)ccn2)CCO1 | sEH | 0 |
173,393,886 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | C=CCNC(=O)CN.Cl | C=CCNC(=O)CNc1nc(Nc2ccc(C(=O)NC)c(F)c2)nc(Nc2cc(F)c(F)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
245,600,204 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1nncs1 | O=C(C[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCC=Cc2cccnc2)nc(Nc2nncs2)n1)N[Dy] | sEH | 0 |
57,340,723 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cn1ccc2cc(N)ccc21 | Cl.NCCCNC(=O)C1CCC1 | Cc1ccc(C[C@H](Nc2nc(NCCCNC(=O)C3CCC3)nc(Nc3ccc4c(ccn4C)c3)n2)C(=O)N[Dy])cc1 | HSA | 0 |
162,543,259 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCC1 | Cl.NCC1CC(CC(N)=O)CO1 | COC1(CNc2nc(NCC3CC(CC(N)=O)CO3)nc(Nc3cc(C(=O)O)cc(C(=O)N[Dy])c3)n2)CCC1 | HSA | 0 |
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