ChEMBL ligand: CHEMBL1096283
Dihydrolipoyl dehydrogenase in Mycobacterium tuberculosis [ChEMBL: CHEMBL3988585] [UniProtKB: P9WHH9] There should be some charts here, you may need to enable JavaScript!
Dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex in Mycobacterium tuberculosis [ChEMBL: CHEMBL3988584] [UniProtKB: P9WIS7] There should be some charts here, you may need to enable JavaScript!
Tyrosyl-DNA phosphodiesterase 2 in Human [ChEMBL: CHEMBL2169736] [UniProtKB: O95551] There should be some charts here, you may need to enable JavaScript!
CoV 3C-like (main) protease in SARS-CoV-2 [GtoPdb: 3111] There should be some charts here, you may need to enable JavaScript!

DB	Assay description	Assay Type	Standard value	Standard parameter	Original value	Original units	Original parameter	Reference
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)
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 33:

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]