bedaquiline [Ligand Id: 11171] activity data from GtoPdb and ChEMBL

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ChEMBL ligand: CHEMBL376488 (Bedaquiline, R207910, R-207910, Sirturo, TMC207, TMC-207)
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  • Putative uncharacterized protein atpE in Mycobacterium smegmatis [ChEMBL: CHEMBL1641346] [UniProtKB: Q5TIX5]
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  • CoV Replicase polyprotein 1ab/CoV RNA-dependent RNA polymerase/CoV Non-structural protein 15/CoV Non-structural protein 13/Replicase polyprotein 1ab in Severe acute respiratory syndrome coronavirus 2 [ChEMBL: CHEMBL4523582] [GtoPdb: 3125, 3139, 3206, 3261] [UniProtKB: P0DTD1]
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DB Assay description Assay Type Standard value Standard parameter Original value Original units Original parameter Reference
ATP synthase subunit c in Bacillus sp. (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3308989] [UniProtKB: P00845]
ChEMBL Binding affinity to Bacillus PS3 ATP synthase subunit c B 6.3 pKd 500 nM Kd Nat Chem Biol (2007) 3: 323-324 [PMID:17496888]
Kv11.1/HERG in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL240] [GtoPdb: 572] [UniProtKB: Q12809]
ChEMBL Inhibition of human ERG B 5.8 pIC50 1600 nM IC50 Bioorg Med Chem (2019) 27: 1292-1307 [PMID:30803745]
ChEMBL Inhibition of human ERG B 5.8 pIC50 1600 nM IC50 Bioorg Med Chem (2020) 28: 115213-115213 [PMID:31810890]
ChEMBL Inhibition of human ERG by patch clamp assay B 5.8 pIC50 1600 nM IC50 Bioorg Med Chem (2018) 26: 1797-1809 [PMID:29482950]
ChEMBL Inhibition of human ERG B 5.8 pIC50 1600 nM IC50 ACS Med Chem Lett (2017) 8: 1019-1024 [PMID:29057044]
ChEMBL Inhibition of human ERG by manual patch clamp electrophysiology assay B 5.8 pIC50 1600 nM IC50 Bioorg Med Chem (2019) 27: 1283-1291 [PMID:30792104]
ChEMBL Inhibition of human ERG assessed as prolongation of QT interval B 6.43 pIC50 370 nM IC50 Bioorg Med Chem (2018) 26: 1797-1809 [PMID:29482950]
ChEMBL Inhibition of human ERG B 6.43 pIC50 370 nM IC50 Bioorg Med Chem Lett (2017) 27: 5190-5196 [PMID:29107541]
ChEMBL Inhibition of fluorescently labelled tracer binding to human ERG by competitive binding assay B 4.82 pEC50 15000 nM EC50 RSC Med Chem (2021) 12: 943-959 [PMID:34223160]
Putative uncharacterized protein atpE in Mycobacterium smegmatis (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1641346] [UniProtKB: Q5TIX5]
ChEMBL Inhibition of Mycobacterium smegmatis ATCC 607 ATP synthase subunit c-mediated ATP synthesis after 60 mins by luminometry B 7.6 pIC50 25 nM IC50 Nat Chem Biol (2007) 3: 323-324 [PMID:17496888]
ChEMBL Inhibition of Mycobacterium smegmatis MC2 155 ATP synthase subunit c-mediated ATP production B 8 pIC50 10 nM IC50 Antimicrob Agents Chemother (2009) 53: 1290-1292 [PMID:19075053]
ChEMBL Inhibition of Mycobacterium smegmatis MC2 155 ATP synthase subunit c-mediated ATP production at 100 nM B 8 pIC50 10 nM IC50 Antimicrob Agents Chemother (2009) 53: 1290-1292 [PMID:19075053]
ChEMBL Inhibition of Mycobacterium smegmatis ATCC 607 ATP synthase subunit c-mediated ATP synthesis after 60 mins by luminometry B 8.6 pIC50 2.5 nM IC50 Nat Chem Biol (2007) 3: 323-324 [PMID:17496888]
CoV Replicase polyprotein 1ab/CoV RNA-dependent RNA polymerase/CoV Non-structural protein 15/CoV Non-structural protein 13/Replicase polyprotein 1ab in Severe acute respiratory syndrome coronavirus 2 (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4523582] [GtoPdb: 3125, 3139, 3206, 3261] [UniProtKB: P0DTD1]
ChEMBL SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate F 5.36 pIC50 4360 nM IC50 Identification of inhibitors of SARS-Cov2 M-Pro enzymatic activity using a small molecule repurposing screen

ChEMBL data shown on this page come from version 32:

Mendez D, Gaulton A, Bento AP, Chambers J, De Veij M, Félix E, Magariños MP, Mosquera JF, Mutowo P, Nowotka M, Gordillo-Marañón M, Hunter F, Junco L, Mugumbate G, Rodriguez-Lopez M, Atkinson F, Bosc N, Radoux CJ, Segura-Cabrera A, Hersey A, Leach AR. (2019) 'ChEMBL: towards direct deposition of bioassay data' Nucleic Acids Res., 47(D1). DOI: 10.1093/nar/gky1075. [EPMCID:30398643]
Davies M, Nowotka M, Papadatos G, Dedman N, Gaulton A, Atkinson F, Bellis L, Overington JP. (2015) 'ChEMBL web services: streamlining access to drug discovery data and utilities.' Nucleic Acids Res., 43(W1). DOI: 10.1093/nar/gkv352. [EPMCID:25883136]