lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4[nH]nnc4c3)CC1)C2
InChIKey: OVFPJXHFAKXWMZ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition Assay: Preparation of rhACC2. Human ACC2 inhibition was measured using purified recombinant human ACC2 (hrACC2). Briefly, a full length Cytomax clone of ACC2 was purchased from Cambridge Bioscience Limited and was sequenced and subcloned into PCDNA5 FRT TO-TOPO (Invitrogen, Carlsbad, Calif.). The ACC2 was expressed in CHO cells by tetracycline induction and harvested in 5 liters of DMEM/F12 with glutamine, biotin, hygromycin and blasticidin with 1 ug/mL tetracycline (Invitrogen, Carlsbad, Calif.). The conditioned medium containing ACC2 was then applied to a Softlink Soft Release Avidin column (Promega, Madison, Wis.) and eluted with 5 mM biotin. 4 mgs of ACC2 were eluted at a concentration of 0.05 mg/mL (determined by A280) with an estimated purity of 95% (determined by A280). The purified ACC2 was dialyzed in 50 mM Tris, 200 mM NaCl, 4 mM DTT, 2 mM EDTA, and 5% glycerol. The pooled protein was frozen and stored at -80 C., with no loss of activity upon thawing.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 407.48, ALogP 1.87, HBA 6, HBD 2, PSA 108.8, QED 0.64
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4ccc(NC5CC5)nc4c3)CC1)C2
InChIKey: SPRFYBBZMRUTBH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition Assay: Preparation of rhACC2. Human ACC2 inhibition was measured using purified recombinant human ACC2 (hrACC2). Briefly, a full length Cytomax clone of ACC2 was purchased from Cambridge Bioscience Limited and was sequenced and subcloned into PCDNA5 FRT TO-TOPO (Invitrogen, Carlsbad, Calif.). The ACC2 was expressed in CHO cells by tetracycline induction and harvested in 5 liters of DMEM/F12 with glutamine, biotin, hygromycin and blasticidin with 1 ug/mL tetracycline (Invitrogen, Carlsbad, Calif.). The conditioned medium containing ACC2 was then applied to a Softlink Soft Release Avidin column (Promega, Madison, Wis.) and eluted with 5 mM biotin. 4 mgs of ACC2 were eluted at a concentration of 0.05 mg/mL (determined by A280) with an estimated purity of 95% (determined by A280). The purified ACC2 was dialyzed in 50 mM Tris, 200 mM NaCl, 4 mM DTT, 2 mM EDTA, and 5% glycerol. The pooled protein was frozen and stored at -80 C., with no loss of activity upon thawing.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 472.59, ALogP 3.72, HBA 6, HBD 2, PSA 92.15, QED 0.61
Compound (SMILES): CC(C)Nc1ccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc2n1
InChIKey: KDRXEERTBVBABH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition Assay: Preparation of rhACC2. Human ACC2 inhibition was measured using purified recombinant human ACC2 (hrACC2). Briefly, a full length Cytomax clone of ACC2 was purchased from Cambridge Bioscience Limited and was sequenced and subcloned into PCDNA5 FRT TO-TOPO (Invitrogen, Carlsbad, Calif.). The ACC2 was expressed in CHO cells by tetracycline induction and harvested in 5 liters of DMEM/F12 with glutamine, biotin, hygromycin and blasticidin with 1 ug/mL tetracycline (Invitrogen, Carlsbad, Calif.). The conditioned medium containing ACC2 was then applied to a Softlink Soft Release Avidin column (Promega, Madison, Wis.) and eluted with 5 mM biotin. 4 mgs of ACC2 were eluted at a concentration of 0.05 mg/mL (determined by A280) with an estimated purity of 95% (determined by A280). The purified ACC2 was dialyzed in 50 mM Tris, 200 mM NaCl, 4 mM DTT, 2 mM EDTA, and 5% glycerol. The pooled protein was frozen and stored at -80 C., with no loss of activity upon thawing.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 474.61, ALogP 3.97, HBA 6, HBD 2, PSA 92.15, QED 0.6
Compound (SMILES): CCN(C)c1ccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc2n1
InChIKey: GODVXVZGVGPZNY-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition Assay: Preparation of rhACC2. Human ACC2 inhibition was measured using purified recombinant human ACC2 (hrACC2). Briefly, a full length Cytomax clone of ACC2 was purchased from Cambridge Bioscience Limited and was sequenced and subcloned into PCDNA5 FRT TO-TOPO (Invitrogen, Carlsbad, Calif.). The ACC2 was expressed in CHO cells by tetracycline induction and harvested in 5 liters of DMEM/F12 with glutamine, biotin, hygromycin and blasticidin with 1 ug/mL tetracycline (Invitrogen, Carlsbad, Calif.). The conditioned medium containing ACC2 was then applied to a Softlink Soft Release Avidin column (Promega, Madison, Wis.) and eluted with 5 mM biotin. 4 mgs of ACC2 were eluted at a concentration of 0.05 mg/mL (determined by A280) with an estimated purity of 95% (determined by A280). The purified ACC2 was dialyzed in 50 mM Tris, 200 mM NaCl, 4 mM DTT, 2 mM EDTA, and 5% glycerol. The pooled protein was frozen and stored at -80 C., with no loss of activity upon thawing.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 474.61, ALogP 3.6, HBA 6, HBD 1, PSA 83.36, QED 0.63
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4ccc(NC5CCC5)nc4c3)CC1)C2
InChIKey: DCEWFGSKXKGBLF-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition Assay: Preparation of rhACC2. Human ACC2 inhibition was measured using purified recombinant human ACC2 (hrACC2). Briefly, a full length Cytomax clone of ACC2 was purchased from Cambridge Bioscience Limited and was sequenced and subcloned into PCDNA5 FRT TO-TOPO (Invitrogen, Carlsbad, Calif.). The ACC2 was expressed in CHO cells by tetracycline induction and harvested in 5 liters of DMEM/F12 with glutamine, biotin, hygromycin and blasticidin with 1 ug/mL tetracycline (Invitrogen, Carlsbad, Calif.). The conditioned medium containing ACC2 was then applied to a Softlink Soft Release Avidin column (Promega, Madison, Wis.) and eluted with 5 mM biotin. 4 mgs of ACC2 were eluted at a concentration of 0.05 mg/mL (determined by A280) with an estimated purity of 95% (determined by A280). The purified ACC2 was dialyzed in 50 mM Tris, 200 mM NaCl, 4 mM DTT, 2 mM EDTA, and 5% glycerol. The pooled protein was frozen and stored at -80 C., with no loss of activity upon thawing.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 486.62, ALogP 4.11, HBA 6, HBD 2, PSA 92.15, QED 0.58
Compound (SMILES): COCCNc1ccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc2n1
InChIKey: BQKCUCRBAHVGDQ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition Assay: Preparation of rhACC2. Human ACC2 inhibition was measured using purified recombinant human ACC2 (hrACC2). Briefly, a full length Cytomax clone of ACC2 was purchased from Cambridge Bioscience Limited and was sequenced and subcloned into PCDNA5 FRT TO-TOPO (Invitrogen, Carlsbad, Calif.). The ACC2 was expressed in CHO cells by tetracycline induction and harvested in 5 liters of DMEM/F12 with glutamine, biotin, hygromycin and blasticidin with 1 ug/mL tetracycline (Invitrogen, Carlsbad, Calif.). The conditioned medium containing ACC2 was then applied to a Softlink Soft Release Avidin column (Promega, Madison, Wis.) and eluted with 5 mM biotin. 4 mgs of ACC2 were eluted at a concentration of 0.05 mg/mL (determined by A280) with an estimated purity of 95% (determined by A280). The purified ACC2 was dialyzed in 50 mM Tris, 200 mM NaCl, 4 mM DTT, 2 mM EDTA, and 5% glycerol. The pooled protein was frozen and stored at -80 C., with no loss of activity upon thawing.
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 490.61, ALogP 3.21, HBA 7, HBD 2, PSA 101.38, QED 0.53
Compound (SMILES): CCNc1ccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc2n1
InChIKey: MAINHEFPWNHALU-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition Assay: Preparation of rhACC2. Human ACC2 inhibition was measured using purified recombinant human ACC2 (hrACC2). Briefly, a full length Cytomax clone of ACC2 was purchased from Cambridge Bioscience Limited and was sequenced and subcloned into PCDNA5 FRT TO-TOPO (Invitrogen, Carlsbad, Calif.). The ACC2 was expressed in CHO cells by tetracycline induction and harvested in 5 liters of DMEM/F12 with glutamine, biotin, hygromycin and blasticidin with 1 ug/mL tetracycline (Invitrogen, Carlsbad, Calif.). The conditioned medium containing ACC2 was then applied to a Softlink Soft Release Avidin column (Promega, Madison, Wis.) and eluted with 5 mM biotin. 4 mgs of ACC2 were eluted at a concentration of 0.05 mg/mL (determined by A280) with an estimated purity of 95% (determined by A280). The purified ACC2 was dialyzed in 50 mM Tris, 200 mM NaCl, 4 mM DTT, 2 mM EDTA, and 5% glycerol. The pooled protein was frozen and stored at -80 C., with no loss of activity upon thawing.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 460.58, ALogP 3.58, HBA 6, HBD 2, PSA 92.15, QED 0.62
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4ccc(NC5COC5)nc4c3)CC1)C2
InChIKey: XIWHJJIEJZYUJH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition Assay: Preparation of rhACC2. Human ACC2 inhibition was measured using purified recombinant human ACC2 (hrACC2). Briefly, a full length Cytomax clone of ACC2 was purchased from Cambridge Bioscience Limited and was sequenced and subcloned into PCDNA5 FRT TO-TOPO (Invitrogen, Carlsbad, Calif.). The ACC2 was expressed in CHO cells by tetracycline induction and harvested in 5 liters of DMEM/F12 with glutamine, biotin, hygromycin and blasticidin with 1 ug/mL tetracycline (Invitrogen, Carlsbad, Calif.). The conditioned medium containing ACC2 was then applied to a Softlink Soft Release Avidin column (Promega, Madison, Wis.) and eluted with 5 mM biotin. 4 mgs of ACC2 were eluted at a concentration of 0.05 mg/mL (determined by A280) with an estimated purity of 95% (determined by A280). The purified ACC2 was dialyzed in 50 mM Tris, 200 mM NaCl, 4 mM DTT, 2 mM EDTA, and 5% glycerol. The pooled protein was frozen and stored at -80 C., with no loss of activity upon thawing.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 488.59, ALogP 2.96, HBA 7, HBD 2, PSA 101.38, QED 0.59
Compound (SMILES): Cc1n[nH]c2c(C)cc(C(=O)N3C4CCC3CC3(Cc5cn(C(C)(C)C)nc5C(=O)N3)C4)cc12
InChIKey: WHMJWAVNKJMDPE-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition Assay: Preparation of rhACC2. Human ACC2 inhibition was measured using purified recombinant human ACC2 (hrACC2). Briefly, a full length Cytomax clone of ACC2 was purchased from Cambridge Bioscience Limited and was sequenced and subcloned into PCDNA5 FRT TO-TOPO (Invitrogen, Carlsbad, Calif.). The ACC2 was expressed in CHO cells by tetracycline induction and harvested in 5 liters of DMEM/F12 with glutamine, biotin, hygromycin and blasticidin with 1 ug/mL tetracycline (Invitrogen, Carlsbad, Calif.). The conditioned medium containing ACC2 was then applied to a Softlink Soft Release Avidin column (Promega, Madison, Wis.) and eluted with 5 mM biotin. 4 mgs of ACC2 were eluted at a concentration of 0.05 mg/mL (determined by A280) with an estimated purity of 95% (determined by A280). The purified ACC2 was dialyzed in 50 mM Tris, 200 mM NaCl, 4 mM DTT, 2 mM EDTA, and 5% glycerol. The pooled protein was frozen and stored at -80 C., with no loss of activity upon thawing.
Measurement: IC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 460.58, ALogP 3.62, HBA 5, HBD 2, PSA 95.91, QED 0.58
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4ccnc(NC5CC5)c4c3)CC1)C2
InChIKey: NCDYXYMUUPULLH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition Assay: Preparation of rhACC2. Human ACC2 inhibition was measured using purified recombinant human ACC2 (hrACC2). Briefly, a full length Cytomax clone of ACC2 was purchased from Cambridge Bioscience Limited and was sequenced and subcloned into PCDNA5 FRT TO-TOPO (Invitrogen, Carlsbad, Calif.). The ACC2 was expressed in CHO cells by tetracycline induction and harvested in 5 liters of DMEM/F12 with glutamine, biotin, hygromycin and blasticidin with 1 ug/mL tetracycline (Invitrogen, Carlsbad, Calif.). The conditioned medium containing ACC2 was then applied to a Softlink Soft Release Avidin column (Promega, Madison, Wis.) and eluted with 5 mM biotin. 4 mgs of ACC2 were eluted at a concentration of 0.05 mg/mL (determined by A280) with an estimated purity of 95% (determined by A280). The purified ACC2 was dialyzed in 50 mM Tris, 200 mM NaCl, 4 mM DTT, 2 mM EDTA, and 5% glycerol. The pooled protein was frozen and stored at -80 C., with no loss of activity upon thawing.
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 472.59, ALogP 3.72, HBA 6, HBD 2, PSA 92.15, QED 0.61
Compound (SMILES): CC(C)Nc1nccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12
InChIKey: VLHQXJGJSGIJCT-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition Assay: Preparation of rhACC2. Human ACC2 inhibition was measured using purified recombinant human ACC2 (hrACC2). Briefly, a full length Cytomax clone of ACC2 was purchased from Cambridge Bioscience Limited and was sequenced and subcloned into PCDNA5 FRT TO-TOPO (Invitrogen, Carlsbad, Calif.). The ACC2 was expressed in CHO cells by tetracycline induction and harvested in 5 liters of DMEM/F12 with glutamine, biotin, hygromycin and blasticidin with 1 ug/mL tetracycline (Invitrogen, Carlsbad, Calif.). The conditioned medium containing ACC2 was then applied to a Softlink Soft Release Avidin column (Promega, Madison, Wis.) and eluted with 5 mM biotin. 4 mgs of ACC2 were eluted at a concentration of 0.05 mg/mL (determined by A280) with an estimated purity of 95% (determined by A280). The purified ACC2 was dialyzed in 50 mM Tris, 200 mM NaCl, 4 mM DTT, 2 mM EDTA, and 5% glycerol. The pooled protein was frozen and stored at -80 C., with no loss of activity upon thawing.
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 474.61, ALogP 3.97, HBA 6, HBD 2, PSA 92.15, QED 0.6
Compound (SMILES): CCN(C)c1nccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12
InChIKey: WQPBWBWGQVPSAJ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition Assay: Preparation of rhACC2. Human ACC2 inhibition was measured using purified recombinant human ACC2 (hrACC2). Briefly, a full length Cytomax clone of ACC2 was purchased from Cambridge Bioscience Limited and was sequenced and subcloned into PCDNA5 FRT TO-TOPO (Invitrogen, Carlsbad, Calif.). The ACC2 was expressed in CHO cells by tetracycline induction and harvested in 5 liters of DMEM/F12 with glutamine, biotin, hygromycin and blasticidin with 1 ug/mL tetracycline (Invitrogen, Carlsbad, Calif.). The conditioned medium containing ACC2 was then applied to a Softlink Soft Release Avidin column (Promega, Madison, Wis.) and eluted with 5 mM biotin. 4 mgs of ACC2 were eluted at a concentration of 0.05 mg/mL (determined by A280) with an estimated purity of 95% (determined by A280). The purified ACC2 was dialyzed in 50 mM Tris, 200 mM NaCl, 4 mM DTT, 2 mM EDTA, and 5% glycerol. The pooled protein was frozen and stored at -80 C., with no loss of activity upon thawing.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 474.61, ALogP 3.6, HBA 6, HBD 1, PSA 83.36, QED 0.63
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4ccnc(NC5CCC5)c4c3)CC1)C2
InChIKey: SVJMQTWPWZNLBJ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition Assay: Preparation of rhACC2. Human ACC2 inhibition was measured using purified recombinant human ACC2 (hrACC2). Briefly, a full length Cytomax clone of ACC2 was purchased from Cambridge Bioscience Limited and was sequenced and subcloned into PCDNA5 FRT TO-TOPO (Invitrogen, Carlsbad, Calif.). The ACC2 was expressed in CHO cells by tetracycline induction and harvested in 5 liters of DMEM/F12 with glutamine, biotin, hygromycin and blasticidin with 1 ug/mL tetracycline (Invitrogen, Carlsbad, Calif.). The conditioned medium containing ACC2 was then applied to a Softlink Soft Release Avidin column (Promega, Madison, Wis.) and eluted with 5 mM biotin. 4 mgs of ACC2 were eluted at a concentration of 0.05 mg/mL (determined by A280) with an estimated purity of 95% (determined by A280). The purified ACC2 was dialyzed in 50 mM Tris, 200 mM NaCl, 4 mM DTT, 2 mM EDTA, and 5% glycerol. The pooled protein was frozen and stored at -80 C., with no loss of activity upon thawing.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 486.62, ALogP 4.11, HBA 6, HBD 2, PSA 92.15, QED 0.58
Compound (SMILES): CCCNc1nccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12
InChIKey: VFVIIGJPUABWCI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition Assay: Preparation of rhACC2. Human ACC2 inhibition was measured using purified recombinant human ACC2 (hrACC2). Briefly, a full length Cytomax clone of ACC2 was purchased from Cambridge Bioscience Limited and was sequenced and subcloned into PCDNA5 FRT TO-TOPO (Invitrogen, Carlsbad, Calif.). The ACC2 was expressed in CHO cells by tetracycline induction and harvested in 5 liters of DMEM/F12 with glutamine, biotin, hygromycin and blasticidin with 1 ug/mL tetracycline (Invitrogen, Carlsbad, Calif.). The conditioned medium containing ACC2 was then applied to a Softlink Soft Release Avidin column (Promega, Madison, Wis.) and eluted with 5 mM biotin. 4 mgs of ACC2 were eluted at a concentration of 0.05 mg/mL (determined by A280) with an estimated purity of 95% (determined by A280). The purified ACC2 was dialyzed in 50 mM Tris, 200 mM NaCl, 4 mM DTT, 2 mM EDTA, and 5% glycerol. The pooled protein was frozen and stored at -80 C., with no loss of activity upon thawing.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 474.61, ALogP 3.97, HBA 6, HBD 2, PSA 92.15, QED 0.6
Compound (SMILES): COCCNc1nccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12
InChIKey: ZDKJQHUUQXEHKB-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition Assay: Preparation of rhACC2. Human ACC2 inhibition was measured using purified recombinant human ACC2 (hrACC2). Briefly, a full length Cytomax clone of ACC2 was purchased from Cambridge Bioscience Limited and was sequenced and subcloned into PCDNA5 FRT TO-TOPO (Invitrogen, Carlsbad, Calif.). The ACC2 was expressed in CHO cells by tetracycline induction and harvested in 5 liters of DMEM/F12 with glutamine, biotin, hygromycin and blasticidin with 1 ug/mL tetracycline (Invitrogen, Carlsbad, Calif.). The conditioned medium containing ACC2 was then applied to a Softlink Soft Release Avidin column (Promega, Madison, Wis.) and eluted with 5 mM biotin. 4 mgs of ACC2 were eluted at a concentration of 0.05 mg/mL (determined by A280) with an estimated purity of 95% (determined by A280). The purified ACC2 was dialyzed in 50 mM Tris, 200 mM NaCl, 4 mM DTT, 2 mM EDTA, and 5% glycerol. The pooled protein was frozen and stored at -80 C., with no loss of activity upon thawing.
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 490.61, ALogP 3.21, HBA 7, HBD 2, PSA 101.38, QED 0.53
Compound (SMILES): CCNc1nccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12
InChIKey: NSIHEYUUBXTPNJ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition Assay: Preparation of rhACC2. Human ACC2 inhibition was measured using purified recombinant human ACC2 (hrACC2). Briefly, a full length Cytomax clone of ACC2 was purchased from Cambridge Bioscience Limited and was sequenced and subcloned into PCDNA5 FRT TO-TOPO (Invitrogen, Carlsbad, Calif.). The ACC2 was expressed in CHO cells by tetracycline induction and harvested in 5 liters of DMEM/F12 with glutamine, biotin, hygromycin and blasticidin with 1 ug/mL tetracycline (Invitrogen, Carlsbad, Calif.). The conditioned medium containing ACC2 was then applied to a Softlink Soft Release Avidin column (Promega, Madison, Wis.) and eluted with 5 mM biotin. 4 mgs of ACC2 were eluted at a concentration of 0.05 mg/mL (determined by A280) with an estimated purity of 95% (determined by A280). The purified ACC2 was dialyzed in 50 mM Tris, 200 mM NaCl, 4 mM DTT, 2 mM EDTA, and 5% glycerol. The pooled protein was frozen and stored at -80 C., with no loss of activity upon thawing.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 460.58, ALogP 3.58, HBA 6, HBD 2, PSA 92.15, QED 0.62
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4ccnc(NC5COC5)c4c3)CC1)C2
InChIKey: SRVCROCNLPGHTR-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition Assay: Preparation of rhACC2. Human ACC2 inhibition was measured using purified recombinant human ACC2 (hrACC2). Briefly, a full length Cytomax clone of ACC2 was purchased from Cambridge Bioscience Limited and was sequenced and subcloned into PCDNA5 FRT TO-TOPO (Invitrogen, Carlsbad, Calif.). The ACC2 was expressed in CHO cells by tetracycline induction and harvested in 5 liters of DMEM/F12 with glutamine, biotin, hygromycin and blasticidin with 1 ug/mL tetracycline (Invitrogen, Carlsbad, Calif.). The conditioned medium containing ACC2 was then applied to a Softlink Soft Release Avidin column (Promega, Madison, Wis.) and eluted with 5 mM biotin. 4 mgs of ACC2 were eluted at a concentration of 0.05 mg/mL (determined by A280) with an estimated purity of 95% (determined by A280). The purified ACC2 was dialyzed in 50 mM Tris, 200 mM NaCl, 4 mM DTT, 2 mM EDTA, and 5% glycerol. The pooled protein was frozen and stored at -80 C., with no loss of activity upon thawing.
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 488.59, ALogP 2.96, HBA 7, HBD 2, PSA 101.38, QED 0.59
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4ccc(NCC(F)(F)F)nc4c3)CC1)C2
InChIKey: TZHCIALBUATQPF-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition Assay: Preparation of rhACC2. Human ACC2 inhibition was measured using purified recombinant human ACC2 (hrACC2). Briefly, a full length Cytomax clone of ACC2 was purchased from Cambridge Bioscience Limited and was sequenced and subcloned into PCDNA5 FRT TO-TOPO (Invitrogen, Carlsbad, Calif.). The ACC2 was expressed in CHO cells by tetracycline induction and harvested in 5 liters of DMEM/F12 with glutamine, biotin, hygromycin and blasticidin with 1 ug/mL tetracycline (Invitrogen, Carlsbad, Calif.). The conditioned medium containing ACC2 was then applied to a Softlink Soft Release Avidin column (Promega, Madison, Wis.) and eluted with 5 mM biotin. 4 mgs of ACC2 were eluted at a concentration of 0.05 mg/mL (determined by A280) with an estimated purity of 95% (determined by A280). The purified ACC2 was dialyzed in 50 mM Tris, 200 mM NaCl, 4 mM DTT, 2 mM EDTA, and 5% glycerol. The pooled protein was frozen and stored at -80 C., with no loss of activity upon thawing.
Measurement: IC50 = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 514.55, ALogP 4.12, HBA 6, HBD 2, PSA 92.15, QED 0.55
Compound (SMILES): CC(F)(F)CNc1ccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc2n1
InChIKey: ZPKCBNMIGGUGFB-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition Assay: Preparation of rhACC2. Human ACC2 inhibition was measured using purified recombinant human ACC2 (hrACC2). Briefly, a full length Cytomax clone of ACC2 was purchased from Cambridge Bioscience Limited and was sequenced and subcloned into PCDNA5 FRT TO-TOPO (Invitrogen, Carlsbad, Calif.). The ACC2 was expressed in CHO cells by tetracycline induction and harvested in 5 liters of DMEM/F12 with glutamine, biotin, hygromycin and blasticidin with 1 ug/mL tetracycline (Invitrogen, Carlsbad, Calif.). The conditioned medium containing ACC2 was then applied to a Softlink Soft Release Avidin column (Promega, Madison, Wis.) and eluted with 5 mM biotin. 4 mgs of ACC2 were eluted at a concentration of 0.05 mg/mL (determined by A280) with an estimated purity of 95% (determined by A280). The purified ACC2 was dialyzed in 50 mM Tris, 200 mM NaCl, 4 mM DTT, 2 mM EDTA, and 5% glycerol. The pooled protein was frozen and stored at -80 C., with no loss of activity upon thawing.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 510.59, ALogP 4.21, HBA 6, HBD 2, PSA 92.15, QED 0.55
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cc(F)c(S(=O)(=O)C4CC4)cc32)CCN1
InChIKey: XJYFGQOEXRUCHZ-CYBMUJFWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: In vitro Competitive Displacement Binding Assays : Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domains of clAP-1 , clAP-2 and XIAP were incubated with test compounds or SMAC based peptides and their respective peptide probes (Peptide Protein Research) in assay buffer (50mM Hepes pH 7.5, 0.025% Tween-20, 0.01 % BSA, and 1 mM DTT). Positive controls consisted of BIR3 proteins and tracer (no inhibition) and negative controls contained tracer only (100% inhibition). The samples were incubated at room temperature for 1 hr (XIAP and clAP-2) or 3hrs (clAP-1 ) prior to being read in the BMG Pherastar in Fluorescence Polarization mode (FP 485nm, 520nm, 520nm).
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 409.53, ALogP 1.68, HBA 5, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cc(F)c(S(=O)(=O)c3ccccc3)cc21
InChIKey: WJDBJZDNVPMKPZ-QZTJIDSGSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: In vitro Competitive Displacement Binding Assays : Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domains of clAP-1 , clAP-2 and XIAP were incubated with test compounds or SMAC based peptides and their respective peptide probes (Peptide Protein Research) in assay buffer (50mM Hepes pH 7.5, 0.025% Tween-20, 0.01 % BSA, and 1 mM DTT). Positive controls consisted of BIR3 proteins and tracer (no inhibition) and negative controls contained tracer only (100% inhibition). The samples were incubated at room temperature for 1 hr (XIAP and clAP-2) or 3hrs (clAP-1 ) prior to being read in the BMG Pherastar in Fluorescence Polarization mode (FP 485nm, 520nm, 520nm).
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 489.61, ALogP 2.59, HBA 6, HBD 1, PSA 78.95, QED 0.67
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1COC)CC2(C)C
InChIKey: DWJVIDCLWYONHB-HZPDHXFCSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: In vitro Competitive Displacement Binding Assays : Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domains of clAP-1 , clAP-2 and XIAP were incubated with test compounds or SMAC based peptides and their respective peptide probes (Peptide Protein Research) in assay buffer (50mM Hepes pH 7.5, 0.025% Tween-20, 0.01 % BSA, and 1 mM DTT). Positive controls consisted of BIR3 proteins and tracer (no inhibition) and negative controls contained tracer only (100% inhibition). The samples were incubated at room temperature for 1 hr (XIAP and clAP-2) or 3hrs (clAP-1 ) prior to being read in the BMG Pherastar in Fluorescence Polarization mode (FP 485nm, 520nm, 520nm).
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 423.58, ALogP 1.41, HBA 6, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cc(F)c(S(=O)(=O)c3ccc(OC)cc3)cc21
InChIKey: BJRXCNCEVXIGOC-QZTJIDSGSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: In vitro Competitive Displacement Binding Assays : Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domains of clAP-1 , clAP-2 and XIAP were incubated with test compounds or SMAC based peptides and their respective peptide probes (Peptide Protein Research) in assay buffer (50mM Hepes pH 7.5, 0.025% Tween-20, 0.01 % BSA, and 1 mM DTT). Positive controls consisted of BIR3 proteins and tracer (no inhibition) and negative controls contained tracer only (100% inhibition). The samples were incubated at room temperature for 1 hr (XIAP and clAP-2) or 3hrs (clAP-1 ) prior to being read in the BMG Pherastar in Fluorescence Polarization mode (FP 485nm, 520nm, 520nm).
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 519.64, ALogP 2.6, HBA 7, HBD 1, PSA 88.18, QED 0.6
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1COC)CC2(C)C
InChIKey: HXQIIVPOPMPNIB-HUUCEWRRSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: In vitro Competitive Displacement Binding Assays : Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domains of clAP-1 , clAP-2 and XIAP were incubated with test compounds or SMAC based peptides and their respective peptide probes (Peptide Protein Research) in assay buffer (50mM Hepes pH 7.5, 0.025% Tween-20, 0.01 % BSA, and 1 mM DTT). Positive controls consisted of BIR3 proteins and tracer (no inhibition) and negative controls contained tracer only (100% inhibition). The samples were incubated at room temperature for 1 hr (XIAP and clAP-2) or 3hrs (clAP-1 ) prior to being read in the BMG Pherastar in Fluorescence Polarization mode (FP 485nm, 520nm, 520nm).
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 424.57, ALogP 0.53, HBA 6, HBD 2, PSA 90.98, QED 0.69
Compound (SMILES): COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ccc(S(=O)(=O)CC(C)C)cc21
InChIKey: DHAXEIHOHLUHRE-QZTJIDSGSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: In vitro Competitive Displacement Binding Assays : Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domains of clAP-1 , clAP-2 and XIAP were incubated with test compounds or SMAC based peptides and their respective peptide probes (Peptide Protein Research) in assay buffer (50mM Hepes pH 7.5, 0.025% Tween-20, 0.01 % BSA, and 1 mM DTT). Positive controls consisted of BIR3 proteins and tracer (no inhibition) and negative controls contained tracer only (100% inhibition). The samples were incubated at room temperature for 1 hr (XIAP and clAP-2) or 3hrs (clAP-1 ) prior to being read in the BMG Pherastar in Fluorescence Polarization mode (FP 485nm, 520nm, 520nm).
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 451.63, ALogP 2.05, HBA 6, HBD 1, PSA 78.95, QED 0.68
Compound (SMILES): COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cc(OC)ncc21
InChIKey: MVERELJNWTTZKZ-ZIAGYGMSSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: In vitro Competitive Displacement Binding Assays : Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domains of clAP-1 , clAP-2 and XIAP were incubated with test compounds or SMAC based peptides and their respective peptide probes (Peptide Protein Research) in assay buffer (50mM Hepes pH 7.5, 0.025% Tween-20, 0.01 % BSA, and 1 mM DTT). Positive controls consisted of BIR3 proteins and tracer (no inhibition) and negative controls contained tracer only (100% inhibition). The samples were incubated at room temperature for 1 hr (XIAP and clAP-2) or 3hrs (clAP-1 ) prior to being read in the BMG Pherastar in Fluorescence Polarization mode (FP 485nm, 520nm, 520nm).
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 362.47, ALogP 1.02, HBA 6, HBD 1, PSA 66.93, QED 0.84
Compound (SMILES): COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cc(=O)n(Cc3ccccc3)cc21
InChIKey: RGEBRWNXQGHJQN-UYAOXDASSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: In vitro Competitive Displacement Binding Assays : Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domains of clAP-1 , clAP-2 and XIAP were incubated with test compounds or SMAC based peptides and their respective peptide probes (Peptide Protein Research) in assay buffer (50mM Hepes pH 7.5, 0.025% Tween-20, 0.01 % BSA, and 1 mM DTT). Positive controls consisted of BIR3 proteins and tracer (no inhibition) and negative controls contained tracer only (100% inhibition). The samples were incubated at room temperature for 1 hr (XIAP and clAP-2) or 3hrs (clAP-1 ) prior to being read in the BMG Pherastar in Fluorescence Polarization mode (FP 485nm, 520nm, 520nm).
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 438.57, ALogP 1.83, HBA 6, HBD 1, PSA 66.81, QED 0.75
Compound (SMILES): COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ccc(S(=O)(=O)N(C)C)cc21
InChIKey: ONWOSPHYIWOIBO-HZPDHXFCSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: In vitro Competitive Displacement Binding Assays : Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domains of clAP-1 , clAP-2 and XIAP were incubated with test compounds or SMAC based peptides and their respective peptide probes (Peptide Protein Research) in assay buffer (50mM Hepes pH 7.5, 0.025% Tween-20, 0.01 % BSA, and 1 mM DTT). Positive controls consisted of BIR3 proteins and tracer (no inhibition) and negative controls contained tracer only (100% inhibition). The samples were incubated at room temperature for 1 hr (XIAP and clAP-2) or 3hrs (clAP-1 ) prior to being read in the BMG Pherastar in Fluorescence Polarization mode (FP 485nm, 520nm, 520nm).
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 438.59, ALogP 0.87, HBA 6, HBD 1, PSA 82.19, QED 0.71
Compound (SMILES): COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ccc(S(=O)(=O)NC(C)C)cc21
InChIKey: LUGRFLHMNYMZEF-IAGOWNOFSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: In vitro Competitive Displacement Binding Assays : Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domains of clAP-1 , clAP-2 and XIAP were incubated with test compounds or SMAC based peptides and their respective peptide probes (Peptide Protein Research) in assay buffer (50mM Hepes pH 7.5, 0.025% Tween-20, 0.01 % BSA, and 1 mM DTT). Positive controls consisted of BIR3 proteins and tracer (no inhibition) and negative controls contained tracer only (100% inhibition). The samples were incubated at room temperature for 1 hr (XIAP and clAP-2) or 3hrs (clAP-1 ) prior to being read in the BMG Pherastar in Fluorescence Polarization mode (FP 485nm, 520nm, 520nm).
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 452.62, ALogP 1.31, HBA 6, HBD 2, PSA 90.98, QED 0.65
Compound (SMILES): COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ccc(S(=O)(=O)Cc3ccccc3)cc21
InChIKey: UDYYPLCSNYIPHQ-TZIWHRDSSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: In vitro Competitive Displacement Binding Assays : Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domains of clAP-1 , clAP-2 and XIAP were incubated with test compounds or SMAC based peptides and their respective peptide probes (Peptide Protein Research) in assay buffer (50mM Hepes pH 7.5, 0.025% Tween-20, 0.01 % BSA, and 1 mM DTT). Positive controls consisted of BIR3 proteins and tracer (no inhibition) and negative controls contained tracer only (100% inhibition). The samples were incubated at room temperature for 1 hr (XIAP and clAP-2) or 3hrs (clAP-1 ) prior to being read in the BMG Pherastar in Fluorescence Polarization mode (FP 485nm, 520nm, 520nm).
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 485.65, ALogP 2.59, HBA 6, HBD 1, PSA 78.95, QED 0.65
Compound (SMILES): COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC2(CN(C(C)=O)C2)c2ccc(Cl)cc21
InChIKey: HUSMWCNFOBDGSL-RHSMWYFYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: In vitro Competitive Displacement Binding Assays : Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domains of clAP-1 , clAP-2 and XIAP were incubated with test compounds or SMAC based peptides and their respective peptide probes (Peptide Protein Research) in assay buffer (50mM Hepes pH 7.5, 0.025% Tween-20, 0.01 % BSA, and 1 mM DTT). Positive controls consisted of BIR3 proteins and tracer (no inhibition) and negative controls contained tracer only (100% inhibition). The samples were incubated at room temperature for 1 hr (XIAP and clAP-2) or 3hrs (clAP-1 ) prior to being read in the BMG Pherastar in Fluorescence Polarization mode (FP 485nm, 520nm, 520nm).
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 420.94, ALogP 1.1, HBA 5, HBD 1, PSA 65.12, QED 0.79
Compound (SMILES): COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(CC(C)C)cc21
InChIKey: MIGMYZOQSOKYEJ-SJLPKXTDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: In vitro Competitive Displacement Binding Assays : Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domains of clAP-1 , clAP-2 and XIAP were incubated with test compounds or SMAC based peptides and their respective peptide probes (Peptide Protein Research) in assay buffer (50mM Hepes pH 7.5, 0.025% Tween-20, 0.01 % BSA, and 1 mM DTT). Positive controls consisted of BIR3 proteins and tracer (no inhibition) and negative controls contained tracer only (100% inhibition). The samples were incubated at room temperature for 1 hr (XIAP and clAP-2) or 3hrs (clAP-1 ) prior to being read in the BMG Pherastar in Fluorescence Polarization mode (FP 485nm, 520nm, 520nm).
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 388.56, ALogP 2.21, HBA 5, HBD 1, PSA 57.7, QED 0.81
Compound (SMILES): COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Oc3ccccc3)cc21
InChIKey: QSUMXZDTSNYFJY-QZTJIDSGSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: In vitro Competitive Displacement Binding Assays : Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domains of clAP-1 , clAP-2 and XIAP were incubated with test compounds or SMAC based peptides and their respective peptide probes (Peptide Protein Research) in assay buffer (50mM Hepes pH 7.5, 0.025% Tween-20, 0.01 % BSA, and 1 mM DTT). Positive controls consisted of BIR3 proteins and tracer (no inhibition) and negative controls contained tracer only (100% inhibition). The samples were incubated at room temperature for 1 hr (XIAP and clAP-2) or 3hrs (clAP-1 ) prior to being read in the BMG Pherastar in Fluorescence Polarization mode (FP 485nm, 520nm, 520nm).
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 424.55, ALogP 2.81, HBA 6, HBD 1, PSA 66.93, QED 0.77
Compound (SMILES): COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(CCC(C)C)cc21
InChIKey: SFRBIHGATTUURB-IEBWSBKVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: In vitro Competitive Displacement Binding Assays : Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domains of clAP-1 , clAP-2 and XIAP were incubated with test compounds or SMAC based peptides and their respective peptide probes (Peptide Protein Research) in assay buffer (50mM Hepes pH 7.5, 0.025% Tween-20, 0.01 % BSA, and 1 mM DTT). Positive controls consisted of BIR3 proteins and tracer (no inhibition) and negative controls contained tracer only (100% inhibition). The samples were incubated at room temperature for 1 hr (XIAP and clAP-2) or 3hrs (clAP-1 ) prior to being read in the BMG Pherastar in Fluorescence Polarization mode (FP 485nm, 520nm, 520nm).
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 402.58, ALogP 2.6, HBA 5, HBD 1, PSA 57.7, QED 0.76
Compound (SMILES): COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC2(CN(C(C)=O)C2)c2ccc(Cc3ccccc3)cc21
InChIKey: IRVKITYLCGOXFW-HYBUGGRVSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: In vitro Competitive Displacement Binding Assays : Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domains of clAP-1 , clAP-2 and XIAP were incubated with test compounds or SMAC based peptides and their respective peptide probes (Peptide Protein Research) in assay buffer (50mM Hepes pH 7.5, 0.025% Tween-20, 0.01 % BSA, and 1 mM DTT). Positive controls consisted of BIR3 proteins and tracer (no inhibition) and negative controls contained tracer only (100% inhibition). The samples were incubated at room temperature for 1 hr (XIAP and clAP-2) or 3hrs (clAP-1 ) prior to being read in the BMG Pherastar in Fluorescence Polarization mode (FP 485nm, 520nm, 520nm).
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 476.62, ALogP 2.03, HBA 5, HBD 1, PSA 65.12, QED 0.69
Compound (SMILES): COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Cc3ccccc3F)cc21
InChIKey: HMBHEQGPDBVRRL-YLJYHZDGSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: In vitro Competitive Displacement Binding Assays : Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domains of clAP-1 , clAP-2 and XIAP were incubated with test compounds or SMAC based peptides and their respective peptide probes (Peptide Protein Research) in assay buffer (50mM Hepes pH 7.5, 0.025% Tween-20, 0.01 % BSA, and 1 mM DTT). Positive controls consisted of BIR3 proteins and tracer (no inhibition) and negative controls contained tracer only (100% inhibition). The samples were incubated at room temperature for 1 hr (XIAP and clAP-2) or 3hrs (clAP-1 ) prior to being read in the BMG Pherastar in Fluorescence Polarization mode (FP 485nm, 520nm, 520nm).
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 440.56, ALogP 2.74, HBA 5, HBD 1, PSA 57.7, QED 0.75
Compound (SMILES): COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Cc3ccccc3Cl)cc21
InChIKey: LZQBENILDNFKLV-YLJYHZDGSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: In vitro Competitive Displacement Binding Assays : Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domains of clAP-1 , clAP-2 and XIAP were incubated with test compounds or SMAC based peptides and their respective peptide probes (Peptide Protein Research) in assay buffer (50mM Hepes pH 7.5, 0.025% Tween-20, 0.01 % BSA, and 1 mM DTT). Positive controls consisted of BIR3 proteins and tracer (no inhibition) and negative controls contained tracer only (100% inhibition). The samples were incubated at room temperature for 1 hr (XIAP and clAP-2) or 3hrs (clAP-1 ) prior to being read in the BMG Pherastar in Fluorescence Polarization mode (FP 485nm, 520nm, 520nm).
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 457.02, ALogP 3.26, HBA 5, HBD 1, PSA 57.7, QED 0.72
Compound (SMILES): COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(CC3CCCCC3)cc21
InChIKey: YDOOULBWFWNWCG-WIYYLYMNSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: In vitro Competitive Displacement Binding Assays : Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domains of clAP-1 , clAP-2 and XIAP were incubated with test compounds or SMAC based peptides and their respective peptide probes (Peptide Protein Research) in assay buffer (50mM Hepes pH 7.5, 0.025% Tween-20, 0.01 % BSA, and 1 mM DTT). Positive controls consisted of BIR3 proteins and tracer (no inhibition) and negative controls contained tracer only (100% inhibition). The samples were incubated at room temperature for 1 hr (XIAP and clAP-2) or 3hrs (clAP-1 ) prior to being read in the BMG Pherastar in Fluorescence Polarization mode (FP 485nm, 520nm, 520nm).
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 428.62, ALogP 3.14, HBA 5, HBD 1, PSA 57.7, QED 0.75
Compound (SMILES): COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Cc3cccc(C#N)c3)cc21
InChIKey: YTLVRUQLTNNDQH-XMSQKQJNSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: In vitro Competitive Displacement Binding Assays : Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domains of clAP-1 , clAP-2 and XIAP were incubated with test compounds or SMAC based peptides and their respective peptide probes (Peptide Protein Research) in assay buffer (50mM Hepes pH 7.5, 0.025% Tween-20, 0.01 % BSA, and 1 mM DTT). Positive controls consisted of BIR3 proteins and tracer (no inhibition) and negative controls contained tracer only (100% inhibition). The samples were incubated at room temperature for 1 hr (XIAP and clAP-2) or 3hrs (clAP-1 ) prior to being read in the BMG Pherastar in Fluorescence Polarization mode (FP 485nm, 520nm, 520nm).
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 447.58, ALogP 2.48, HBA 6, HBD 1, PSA 81.49, QED 0.73
Compound (SMILES): COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Oc3ccccc3C)cc21
InChIKey: BQDCLBLKUGPXNX-RTBURBONSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: In vitro Competitive Displacement Binding Assays : Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domains of clAP-1 , clAP-2 and XIAP were incubated with test compounds or SMAC based peptides and their respective peptide probes (Peptide Protein Research) in assay buffer (50mM Hepes pH 7.5, 0.025% Tween-20, 0.01 % BSA, and 1 mM DTT). Positive controls consisted of BIR3 proteins and tracer (no inhibition) and negative controls contained tracer only (100% inhibition). The samples were incubated at room temperature for 1 hr (XIAP and clAP-2) or 3hrs (clAP-1 ) prior to being read in the BMG Pherastar in Fluorescence Polarization mode (FP 485nm, 520nm, 520nm).
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 438.57, ALogP 3.12, HBA 6, HBD 1, PSA 66.93, QED 0.75