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ChEMBL ligand: CHEMBL1096283 |
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DB | Assay description | Assay Type | Standard value | Standard parameter | Original value | Original units | Original parameter | Reference |
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Dihydrolipoyl dehydrogenase in Mycobacterium tuberculosis (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3988585] [UniProtKB: P9WHH9] | ||||||||
ChEMBL | Inhibition Assay: The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (2010) 49:1616-1627 and modified for an online robotics screening system.A solution containing Lpd (100 nM) and 100 mM sodium phosphate buffer (pH 7.0) was prepared. Another solution containing the substrate lipoamide (2 mM), 100 mM sodium phosphate buffer (pH 7.0), EDTA (4 mM), and NADH (200 uM) was also prepared. The detection reagent, DTNB was dissolved in DMSO and diluted to a concentration of 375 uM with a 100 mM sodium phosphate buffer (pH 7.0).4 uL/well of Lpd solution was dispensed into 1536-well clear bottom plates. Next, 50 nL of each test compounds (1 mM dissolved in DMSO) was added into each well. After one hour of incubation, 4 uL/well of lipoamide (LPA) solution was added, so that in each well, the concentrations of Lpd, LPA, and the test compound were 50 nM, 1 mM, and 6.25 uM, respectively. | B | 7.4 | pIC50 | <40 | nM | IC50 | US-9073941-B2. Compounds and methods for treating tuberculosis infection (2015) |
Dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex in Mycobacterium tuberculosis (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3988584] [UniProtKB: P9WIS7] | ||||||||
ChEMBL | Inhibition Assay: Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (2010) 49:1616-1627 and modified for an online robotics screening system.A solution containing PDH (Lpd=15 μM; DlaT=30 μM; AceE=15 μM) was diluted 2-fold in 100 mM of potassium phosphate buffer (pH 7.0) for the assay. Another reaction solution containing 50 mM potassium phosphate buffer (pH 7.0), 200 μM TPP, 2 mM Pyruvate, 200 μM CoA, 1 mM MgCl2, 1 mM NAD+ was prepared. 5 μL/well of PDH solution was dispensed into 1536-well black plates. Next, 50 nL of each test compound (1 mM dissolved in DMSO) was added into each well. After 30 minutes of incubation, 5 μL/well of reaction solution was added. At the 30th minutes of the reaction, the florescence signal (excitation 360 nm and emission 460 nm) was obtained by Viewlux reader (PerkinElmer). | B | 7.4 | pIC50 | <40 | nM | IC50 | US-9073941-B2. Compounds and methods for treating tuberculosis infection (2015) |
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 | Inhibition of N-terminal MBP-tagged SARS CoV-2 Main protease by fluorescence based analysis | B | 6.59 | pIC50 | 260 | nM | IC50 | J Med Chem (2021) 64: 16922-16955 [PMID:34798775] |
Tyrosyl-DNA phosphodiesterase 2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2169736] [UniProtKB: O95551] | ||||||||
ChEMBL | Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins | B | 6.48 | pEC50 | 330 | nM | EC50 | J Med Chem (2013) 56: 6352-6370 [PMID:23859074] |
CoV 3C-like (main) protease in SARS-CoV-2 [GtoPdb: 3111] | ||||||||
GtoPdb | Inhibition determined in an HTS fluorogenic enzyme activity assay. | - | 6.59 | pIC50 | 260 | nM | IC50 | ACS Pharmacol Transl Sci (2020) : |
ChEMBL data shown on this page come from version 34:
Zdrazil B, Felix E, Hunter F, Manners EJ, Blackshaw J, Corbett S, de Veij M, Ioannidis H, Lopez DM, Mosquera JF, Magarinos MP, Bosc N, Arcila R, Kizilören T, Gaulton A, Bento AP, Adasme MF, Monecke P, Landrum GA, Leach AR. (2024). The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods. Nucleic Acids Res., 52(D1). DOI: 10.1093/nar/gkad1004. [EPMCID:10767899] [PMID:37933841]
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]