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 |
|---|---|---|---|---|---|---|
146,009,745 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1cccc(N)c1 | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | CC(=O)c1cccc(Nc2nc(NCc3nc4c(F)c(F)ccc4[nH]3)nc(Nc3c(Cl)cc(F)cc3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
111,811,923 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | CC(CN)Oc1ccc(Cl)cc1 | CC(CNc1nc(NCC(c2cncn2C)N2CCCC2)nc(N[C@H](C(=O)N[Dy])C2CC2)n1)Oc1ccc(Cl)cc1 | BRD4 | 0 |
24,843,065 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COC(=O)c1cc(N)cc(O)c1 | CCc1cccc(Nc2nc(Nc3cc(O)cc(C(=O)OC)c3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)c1C(=O)N[Dy] | sEH | 0 |
238,975,118 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cc1cc(O)cc(C)c1N | Nc1ncnc(=O)[nH]1 | Cc1cc(O)cc(C)c1Nc1nc(Nc2ncnc(=O)[nH]2)nc(NC2(CC(=O)N[Dy])CCCCC2)n1 | sEH | 0 |
153,830,930 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC1(OC)CC(CN)C1 | Nc1cccc(F)n1 | COC1(OC)CC(CNc2nc(Nc3cccc(F)n3)nc(Nc3c(I)cccc3C(=O)N[Dy])n2)C1 | sEH | 0 |
96,654,234 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCc1ccncc1F | N#Cc1c[nH]nc1N | N#Cc1c[nH]nc1Nc1nc(NCCc2ccncc2F)nc(N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[Dy])n1 | BRD4 | 0 |
223,107,845 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccc1F | CCn1nccc1CN | CCn1nccc1CNc1nc(Nc2nc(-c3ccc(C(=O)N[Dy])cc3)cs2)nc(Nc2cc(Cl)ccc2F)n1 | sEH | 0 |
228,403,996 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1Cl | Nc1ccc2c(c1)CNC2=O | N#Cc1cc(Nc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)n2)ccc1Cl | HSA | 0 |
144,149,359 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)cnc1N | Nc1cc(Cl)c([N+](=O)[O-])cn1 | Cc1cc(C#N)cnc1Nc1nc(Nc2cc(Cl)c([N+](=O)[O-])cn2)nc(Nc2c(Cl)c(Cl)nc(C(=O)N[Dy])c2Cl)n1 | HSA | 0 |
151,378,777 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccccc2Cl)cs1 | Nc1nc2c(s1)CCCC2 | O=C(N[Dy])c1c(Br)ccc(F)c1Nc1nc(Nc2nc(-c3ccccc3Cl)cs2)nc(Nc2nc3c(s2)CCCC3)n1 | HSA | 0 |
162,746,332 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | NCc1ccc(Oc2cccnc2)c(F)c1 | Cc1ccncc1Nc1nc(NCc2ccc(Oc3cccnc3)c(F)c2)nc(Nc2cc(C(=O)O)cc(C(=O)N[Dy])c2)n1 | HSA | 0 |
31,056,545 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cl.NCC1(F)CCOC1 | CS(=O)CCCCN | COc1cc(C(=O)N[Dy])c(Nc2nc(NCCCCS(C)=O)nc(NCC3(F)CCOC3)n2)cn1 | sEH | 0 |
7,097,677 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1CC(C(N)=O)=NO1 | NCC1(CO)CCOC1 | C=CCC(Nc1nc(NCC2CC(C(N)=O)=NO2)nc(NCC2(CO)CCOC2)n1)C(=O)N[Dy] | HSA | 0 |
27,128,631 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc(N2CCCC2)c1 | Nc1nc2c(s1)COCC2 | COC(=O)CC(Nc1nc(Nc2cccc(N3CCCC3)c2)nc(Nc2nc3c(s2)COCC3)n1)C(=O)N[Dy] | BRD4 | 0 |
30,554,585 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | CC(CCN)S(C)=O | NCCC1CCOC1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCCC3CCOC3)nc(NCCC(C)S(C)=O)n2)cn1 | sEH | 0 |
104,345,534 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(CO)ccn1 | N#Cc1ccsc1N | N#Cc1ccsc1Nc1nc(Nc2cc(CO)ccn2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | sEH | 0 |
173,764,046 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.N#Cc1ccc(CN)nc1 | Cc1cscc1CN | Cc1cscc1CNc1nc(NCc2ccc(C#N)cn2)nc(Nc2cc(F)c(F)cc2C(=O)N[Dy])n1 | sEH | 0 |
174,460,337 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(CCN)C1CCOCC1 | Nc1ncnc(Cl)c1Cl | CN(CCNc1nc(Nc2cc(F)cc(F)c2C(=O)N[Dy])nc(Nc2ncnc(Cl)c2Cl)n1)C1CCOCC1 | sEH | 0 |
75,736,076 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(C(N)=O)=NO1 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | NC(=O)C1=NOC(CNc2nc(NCc3ccccc3CS(=O)(=O)N3CCOCC3)nc(NC3(C(=O)N[Dy])CC3)n2)C1 | sEH | 0 |
196,795,173 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | NCC1(Cc2ccccc2)CC1 | Cn1ccc2cc(Nc3nc(NCC4(Cc5ccccc5)CC4)nc(Nc4ccc(C(F)(F)F)cc4C(=O)N[Dy])n3)ccc21 | BRD4 | 0 |
131,457,882 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | NC1COC1 | COC(C)(CCN)OC | COC(C)(CCNc1nc(NC2COC2)nc(N[C@H]2CC[C@@H](C(=O)N[Dy])C2)n1)OC | BRD4 | 0 |
170,028,691 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | CC1(C)NC(=O)N(CCCN)C1=O.Cl | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | CC1(C)NC(=O)N(CCCNc2nc(Nc3cc(Cl)nc(C(=O)N[Dy])c3Cl)nc(Nc3n[nH]c4c(Cl)cc([N+](=O)[O-])cc34)n2)C1=O | HSA | 0 |
47,546,781 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)sc2c1CCCC2 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2cc(C(=O)N[Dy])c(Br)cc2C)nc(Nc2sc3c(c2C#N)CCCC3)n1 | BRD4 | 0 |
242,221,346 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | Cc1cc(N)ccc1Cl | Nc1ccc2c(c1)CC(=O)N2 | Cc1cc(Nc2nc(Nc3ccc4c(c3)CC(=O)N4)nc(Nc3nc(-c4cccc(OCC(=O)N[Dy])c4)cs3)n2)ccc1Cl | sEH | 0 |
198,558,945 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | CC(CN)OC(C)(C)C.Cl | COc1ccc(O)c(Nc2nc(NCC(C)OC(C)(C)C)nc(Nc3ccc(Cl)cc3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
280,829,902 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cn(C(F)F)c2ccccc12 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | O=C(N[Dy])[C@@H]1CCCN1c1nc(NCc2cn(C(F)F)c3ccccc23)nc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)n1 | HSA | 0 |
259,375,715 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | CC1CCCC(CN)O1 | NCc1ccc(C(=O)N2CCCC2)cc1 | CC1CCCC(CNc2nc(NCc3ccc(C(=O)N4CCCC4)cc3)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)O1 | sEH | 0 |
248,881,944 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(NCCn3cnc4ccsc4c3=O)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)sn1 | BRD4 | 0 |
148,530,717 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccn1 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(Nc4ccnc(C)c4)nc(Nc4c(F)cc(Br)cc4C(=O)N[Dy])n3)cc2)ccn1 | BRD4 | 0 |
156,793,724 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1F | Cl.Cl.NCc1nccn1-c1ccccc1 | O=C(N[Dy])c1ccc(-n2cccn2)cc1Nc1nc(NCc2nccn2-c2ccccc2)nc(Nc2cccnc2F)n1 | sEH | 0 |
41,259,996 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(O)CCC2 | CC(CN)N1CCC1 | COc1nccc(C(=O)N[Dy])c1Nc1nc(NCC(C)N2CCC2)nc(Nc2ccc3c(c2)C(O)CCC3)n1 | BRD4 | 0 |
187,492,958 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ccc(O)c(N)c1 | CC(CCN)S(C)=O | CCOC(=O)c1ccc(O)c(Nc2nc(NCCC(C)S(C)=O)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)c1 | sEH | 0 |
286,465,338 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(Nc4cncc(Cl)n4)nc(N4Cc5ccccc5C[C@H]4C(=O)N[Dy])n3)n2n1 | BRD4 | 0 |
151,470,772 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ocnc1CN.Cl | CN(C)C(CN)c1ccco1 | CN(C)C(CNc1nc(NCc2ncoc2C(C)(C)C)nc(Nc2c(F)cccc2C(=O)N[Dy])n1)c1ccco1 | HSA | 0 |
86,071,843 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | C=C(Cl)CN.Cl | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | C=C(Cl)CNc1nc(NCc2nnc(C3CCOC3)[nH]2)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1 | HSA | 0 |
140,141,854 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | Nc1ccsc1.O=C(O)C(=O)O | Cn1cncc1C(CNc1nc(Nc2ccsc2)nc(Nc2c(C(=O)O)cccc2C(=O)N[Dy])n1)N1CCCC1 | HSA | 0 |
180,303,919 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | COc1ccc(C)nc1CN.Cl.Cl | COc1ccc(C)nc1CNc1nc(NCC(=O)N2CCCO2)nc(Nc2ccc(Br)c(C(=O)N[Dy])c2)n1 | HSA | 0 |
223,682,430 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)c(N)s1 | Cl.NCCC1CC2(CCC2)CO1 | Cc1cc(C#N)c(Nc2nc(NCCC3CC4(CCC4)CO3)nc(Nc3nc(C(F)(F)F)c(C(=O)N[Dy])s3)n2)s1 | BRD4 | 0 |
116,159,595 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ncns1 | Nc1nc2cccc(Br)n2n1 | O=C(N[Dy])[C@@H](CC1CCCC1)Nc1nc(Nc2nc3cccc(Br)n3n2)nc(Nc2ncns2)n1 | BRD4 | 0 |
230,986,559 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | CC(=O)Nc1cccc(N)n1 | Cc1ccc(N)c(CO)c1 | CC(=O)Nc1cccc(Nc2nc(Nc3ncc(C(=O)N[Dy])s3)nc(Nc3ccc(C)cc3CO)n2)n1 | sEH | 0 |
12,971,265 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | Cc1ccc(N)c(CO)c1 | Cc1ccc(Nc2nc(Nc3cccc4c(=O)[nH][nH]c(=O)c34)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n2)c(CO)c1 | BRD4 | 0 |
237,369,635 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1ccc2c(c1)CC(=O)N2 | Cc1nnsc1CN | Cc1nnsc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)nc(NC(CC(=O)N[Dy])c2ccc(Br)cc2)n1 | sEH | 0 |
216,580,562 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | CC(C)(CN)CCS(C)(=O)=O.Cl | CC(C)(CCS(C)(=O)=O)CNc1nc(Nc2cc(Cl)ncn2)nc(Nc2ccccc2C(=O)c2ccccc2C(=O)N[Dy])n1 | sEH | 0 |
238,600,071 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | C=C(C)COCCN.Cl | Cl.Cl.NCCc1nc2c(s1)COCC2 | C=C(C)COCCNc1nc(NCCc2nc3c(s2)COCC3)nc(NC2(CC(=O)N[Dy])CCCCC2)n1 | BRD4 | 0 |
65,272,815 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cccc2cnccc12 | Cc1sc(CN)nc1C(C)C | Cc1sc(CNc2nc(Nc3cccc4cnccc34)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)nc1C(C)C | BRD4 | 0 |
221,397,698 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)cc(N)cc1F | Nc1nc(F)nc2nc[nH]c12 | COc1c(F)cc(Nc2nc(Nc3cnccc3C(=O)N[Dy])nc(Nc3nc(F)nc4nc[nH]c34)n2)cc1F | sEH | 0 |
188,251,681 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)cnc1Cl | Nc1nncs1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3nncs3)nc(Nc3cc(Cl)cnc3Cl)n2)cc1 | HSA | 0 |
244,139,381 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ccc(O)c(N)c1 | CC(CN)N1CCC1 | CCOC(=O)c1ccc(O)c(Nc2nc(NCC(C)N3CCC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)c1 | sEH | 0 |
227,082,586 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1nncs1 | O=C(N[Dy])c1ccc2nc(Nc3nc(NCC=Cc4cccnc4)nc(Nc4nncs4)n3)sc2c1 | HSA | 0 |
20,728,252 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | COc1cc(CN)sn1.Cl.Cl | CCCCC(Nc1nc(NCc2cc(OC)ns2)nc(Nc2ccccc2N2CCN(C(=O)OC(C)(C)C)CC2)n1)C(=O)N[Dy] | HSA | 0 |
34,823,873 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1ncc(Cl)c(Cl)n1 | Cl.Cl.NCc1nc2c(s1)CCC2 | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3nc4c(s3)CCC4)nc(Nc3ncc(Cl)c(Cl)n3)n2)c1 | sEH | 0 |
231,023,049 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | CC(CNc1nc(Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)nc(Nc2ncc(C(=O)N[Dy])s2)n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | BRD4 | 0 |
245,108,707 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1CO | Cc1ncccc1N | Cc1ncccc1Nc1nc(Nc2ncccc2CO)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1 | HSA | 0 |
150,099,109 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | COc1cc(N)cc(OC)c1 | COc1cc(Nc2nc(Nc3cc(Br)ccc3CO)nc(Nc3c(F)cc(C(=O)N[Dy])cc3F)n2)cc(OC)c1 | HSA | 0 |
243,993,840 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(F)cc(F)n1 | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(Nc3nc(F)cc(F)n3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)nc1C | BRD4 | 0 |
89,101,734 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | CC1(C)OB(c2ccc(Nc3nc(Nc4cc(Cl)ncn4)nc(N[C@@H](CC4CC4)C(=O)N[Dy])n3)cc2)OC1(C)C | BRD4 | 0 |
96,502,412 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCCO1 | Cl.Cl.NCc1ncccc1F | O=C(N[Dy])[C@H](Cc1ccc(Cl)cc1Cl)Nc1nc(NCc2ncccc2F)nc(NC[C@@H]2CCCO2)n1 | sEH | 0 |
232,748,619 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | COc1ccccc1-c1nnc(N)s1 | COc1ccccc1-c1nnc(Nc2nc(NCC(c3cncn3C)N3CCCC3)nc(N3CCCC3C(=O)N[Dy])n2)s1 | BRD4 | 0 |
125,116,523 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | NCCC1CCOC1 | O=C(N[Dy])[C@@H](Cc1ccc(I)cc1)Nc1nc(NCCC2CCOC2)nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)n1 | sEH | 0 |
65,870,150 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.NCc1ccc[n+]([O-])c1 | N#Cc1ccccc1N | N#Cc1ccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCc3ccc[n+]([O-])c3)nc(Nc3ccccc3C#N)n2)cc1 | sEH | 0 |
268,524,419 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | O=C(C[C@H](Cc1ccc(Cl)cc1)Nc1nc(NCc2nc3cnccc3s2)nc(Nc2cc(Cl)nc(Cl)c2[N+](=O)[O-])n1)N[Dy] | sEH | 0 |
29,469,818 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | CC(CN)c1c(Cl)cccc1Cl | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCC(C)c2c(Cl)cccc2Cl)nc(NCC(C)S(=O)(=O)N2CCN(c3ccccc3)CC2)n1 | sEH | 0 |
137,810,183 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | COCC1(CN)CCCCC1 | COCC1(CNc2nc(NCC(=O)N3CCCO3)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3F)n2)CCCCC1 | sEH | 0 |
166,057,958 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | NCc1nc2c(s1)CCCC2 | O=C(CNc1nc(NCc2nc3c(s2)CCCC3)nc(Nc2cc(C(=O)N[Dy])ccc2C(F)(F)F)n1)NCCN1CCOCC1 | sEH | 0 |
106,763,520 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#CCOc1cccc(CN)c1.Cl | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | C#CCOc1cccc(CNc2nc(Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
21,235,918 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.N#Cc1ccc(CN)nc1 | Cc1cc(N)ncn1 | CCCCC(Nc1nc(NCc2ccc(C#N)cn2)nc(Nc2cc(C)ncn2)n1)C(=O)N[Dy] | HSA | 0 |
231,673,518 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1F | Cl.NCCNC(=O)c1ccno1 | N#Cc1cc(Nc2nc(NCCNC(=O)c3ccno3)nc(Nc3ncc(C(=O)N[Dy])s3)n2)ccc1F | BRD4 | 0 |
253,511,476 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC2CC2C1 | Nc1nc(Cl)c2cc[nH]c2n1 | O=C(C[C@@H](Cc1ccccc1Cl)Nc1nc(NCC2CCC3CC3C2)nc(Nc2nc(Cl)c3cc[nH]c3n2)n1)N[Dy] | HSA | 0 |
95,352,348 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOC2(CCOCC2)C1 | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(NCC3CCOC4(CCOCC4)C3)nc(N[C@@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)n1 | BRD4 | 0 |
144,810,223 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | Cc1nnc(N)o1 | Cc1nnc(Nc2nc(Nc3cccnc3[N+](=O)[O-])nc(Nc3c(Cl)c(Cl)nc(C(=O)N[Dy])c3Cl)n2)o1 | HSA | 0 |
95,943,180 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | N#CC1=C(N)CCC1 | CC1(CCCCNc2nc(NC3=C(C#N)CCC3)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n2)OCCO1 | BRD4 | 0 |
293,928,498 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)cnc1Cl | CN(CC(F)(F)F)C(=O)CN.Cl | CN(CC(F)(F)F)C(=O)CNc1nc(Nc2cc(Cl)cnc2Cl)nc(N2Cc3ccccc3C[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
206,891,080 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(CN2CCCCC2)c1 | COCCNC(=O)CN.Cl | COCCNC(=O)CNc1nc(Nc2cccc(CN3CCCCC3)c2)nc(Nc2ccc3cc(C(=O)N[Dy])ccc3c2)n1 | HSA | 0 |
243,085,816 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | CCn1nccc1CN | CCn1nccc1CNc1nc(NCc2sc(N(C)C)nc2Cl)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | HSA | 0 |
273,819,580 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Cc1cc(N)ccc1F | Cc1[nH][nH]c(=O)c1CCN | Cc1cc(Nc2nc(NCCc3c(C)[nH][nH]c3=O)nc(N[C@@H](CC(=O)N[Dy])c3ccc(F)cc3)n2)ccc1F | HSA | 0 |
130,727,449 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | CS(=O)(=O)CC1(CN)CCOCC1.Cl | CS(=O)(=O)CC1(CNc2nc(Nc3nncs3)nc(N[C@H]3CCC[C@@H]3C(=O)N[Dy])n2)CCOCC1 | HSA | 0 |
231,297,930 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | Nc1ccc(F)c(Cl)c1 | Cc1c(Br)cncc1CNc1nc(Nc2ccc(F)c(Cl)c2)nc(Nc2ncc(C(=O)N[Dy])s2)n1 | BRD4 | 0 |
65,917,598 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCC(F)(F)C1CC1 | CN(C)c1cccnc1CN | CN(C)c1cccnc1CNc1nc(NCC(F)(F)C2CC2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | sEH | 0 |
294,817,836 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cnoc1C1CC1 | Nc1cc(=O)[nH]c(=S)[nH]1 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2cnoc2C2CC2)nc(Nc2cc(=O)[nH]c(=S)[nH]2)n1)C(=O)N[Dy] | BRD4 | 0 |
192,083,918 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1Br | Cc1cnc(CN)o1.Cl | Cc1cnc(CNc2nc(Nc3ccc(C(=O)N[Dy])cc3O)nc(Nc3cccc(Br)c3C)n2)o1 | sEH | 0 |
142,607,406 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(F)n1 | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COc1ccc(CNc2nc(Nc3cccc(F)n3)nc(Nc3c(C(=O)N[Dy])cnn3CCO)n2)cc1CN1CCOCC1 | BRD4 | 0 |
97,652,704 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1ncc2cc(N)ccc21 | Nc1nc(Br)cn2ccnc12 | Cn1ncc2cc(Nc3nc(Nc4nc(Br)cn5ccnc45)nc(N[C@@H](Cc4ccc(F)c(F)c4)C(=O)N[Dy])n3)ccc21 | HSA | 0 |
276,243,248 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1CCCS1(=O)=O | NCc1cccs1 | O=C(C[C@H]1CCCN1c1nc(NCCN2CCCS2(=O)=O)nc(NCc2cccs2)n1)N[Dy] | sEH | 0 |
68,967,098 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | C[Si](C)(C)C#Cc1ccc(N)cn1 | Nc1cccc(OCc2ccccc2)c1 | C[Si](C)(C)C#Cc1ccc(Nc2nc(Nc3cccc(OCc4ccccc4)c3)nc(N[C@@H](CC(=O)N[Dy])c3ccc(C#N)cc3)n2)cn1 | sEH | 0 |
278,771,755 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ccc2c(c1)CCCC2=O | Nc1cc[nH]c(=O)c1 | O=C(Cc1ccc(Nc2nc(Nc3ccc4c(c3)CCCC4=O)nc(Nc3cc[nH]c(=O)c3)n2)cc1)N[Dy] | HSA | 0 |
269,681,424 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | Cn1cc(CN)cn1 | Cn1cc(CNc2nc(NCC=C(Cl)Cl)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)cn1 | BRD4 | 0 |
272,666,743 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | COc1nc(Cl)ncc1Nc1nc(Nc2nc3cc([N+](=O)[O-])ccc3[nH]2)nc(N[C@H](CC(=O)N[Dy])Cc2cccs2)n1 | HSA | 0 |
195,941,606 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCCC2=O)cc1 | NCc1ccsc1Br | O=C(N[Dy])c1ccc(Nc2nc(NCc3ccsc3Br)nc(Nc3ccc(N4CCCC4=O)cc3)n2)cn1 | sEH | 0 |
251,167,241 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | Cc1cnc(F)c(CN)c1 | Cc1cnc(F)c(CNc2nc(NCCC3CN(c4ncnc5[nH]ncc45)c4ccccc43)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)c1 | sEH | 0 |
115,110,976 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | Nc1cc(-c2cccc(Br)c2)no1 | O=C1CSC(Nc2nc(Nc3cc(-c4cccc(Br)c4)no3)nc(N[C@H](C(=O)N[Dy])c3ccsc3)n2)=N1 | HSA | 0 |
138,910,271 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCCCC1 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | O=C(N[Dy])c1ccc2ccccc2c1Nc1nc(NCc2nc(-c3ccncc3)no2)nc(NCC2(F)CCCCC2)n1 | sEH | 0 |
164,280,421 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nc(Cl)n1 | Nc1n[nH]c2cc(F)ccc12 | O=C(N[Dy])c1ccc(Br)c(Nc2nc(Nc3cc(Cl)nc(Cl)n3)nc(Nc3n[nH]c4cc(F)ccc34)n2)c1 | HSA | 0 |
101,832,152 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | Cl.NCC1Cc2ccccc2NC1=O | O=C1Nc2ccccc2CC1CNc1nc(NCc2nc3c(F)c(F)ccc3[nH]2)nc(N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1 | sEH | 0 |
80,422,113 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(CC2COC(=O)N2)cc1 | Cl.Cl.NCc1ccncc1C(F)(F)F | O=C1NC(Cc2ccc(Nc3nc(NCc4ccncc4C(F)(F)F)nc(NC4(C(=O)N[Dy])CCOCC4)n3)cc2)CO1 | BRD4 | 0 |
114,895,580 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.Cl.NCc1nc2c(s1)CCC2 | O=C(N[Dy])[C@@H](Nc1nc(NCc2cncc(F)c2)nc(NCc2nc3c(s2)CCC3)n1)c1ccsc1 | sEH | 0 |
143,115,803 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(S(C)(=O)=O)cc1N | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(NCc2nc3c(F)c(F)ccc3[nH]2)nc(Nc2c(C(=O)N[Dy])sc3ncccc23)n1 | sEH | 0 |
80,835,738 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCOC1.Cl | Cc1nncn1CCCN.Cl | COC1(CNc2nc(NCCCn3cnnc3C)nc(NC3(C(=O)N[Dy])CCc4ccccc43)n2)CCOC1 | BRD4 | 0 |
229,656,026 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | Cl.Cl.NCc1cc(Br)cc2cccnc12 | O=C(N[Dy])c1cc(Br)cnc1Nc1nc(NCc2cc(Br)cc3cccnc23)nc(Nc2cc(F)c(F)cc2[N+](=O)[O-])n1 | sEH | 0 |
129,781,941 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | NC[C@]1(CO)COC[C@H]2CCCN21 | CN(C)c1nc(Cl)c(CNc2nc(NC[C@]3(CO)COC[C@H]4CCCN43)nc(N[C@H]3CCC[C@@H]3C(=O)N[Dy])n2)s1 | BRD4 | 0 |
176,715,988 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | Cl.NCC1CCCC2(CCC2)C1O | COCC1(CNc2nc(NCC3CCCC4(CCC4)C3O)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)CCCCC1 | HSA | 0 |
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