BindingDB PrimarySearch

BDBM22858 1,2-Dione-Based Compound, 15::2-nitro-9,10-dihydrophenanthrene-9,10-dione::CHEMBL433282::NSC23180::US9073941, 904

SMILES: [O-][N+](=O)c1ccc-2c(c1)C(=O)C(=O)c1ccccc-21

InChI Key: InChIKey=KNAXWOBOCVVMST-UHFFFAOYSA-N

Data: 4 KI 3 IC50 1 Kd

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 22858
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Acyl-CoA: cholesterol acyltransferase (ACAT) (Homo sapiens (Human))	BDBM22858 (1,2-Dione-Based Compound, 15 \| 2-nitro-9,10-dihydr...) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	15.9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Research Hospital					Assay Description CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...				J Med Chem 50: 5727-34 (2007) Article DOI: 10.1021/jm0706867 BindingDB Entry DOI: 10.7270/Q2Q52MWQ
St. Jude Research Hospital					More data for this Ligand-Target Pair
Factor XIIa (Homo sapiens (Human))	BDBM22858 (1,2-Dione-Based Compound, 15 \| 2-nitro-9,10-dihydr...) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	107	-9.50	n/a	n/a	n/a	n/a	n/a	7.4	25
St. Jude Research Hospital					Assay Description CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...				J Med Chem 50: 5727-34 (2007) Article DOI: 10.1021/jm0706867 BindingDB Entry DOI: 10.7270/Q2Q52MWQ
St. Jude Research Hospital					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM22858 (1,2-Dione-Based Compound, 15 \| 2-nitro-9,10-dihydr...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	850	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Research Hospital					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. Estimates of the competitive inhibition constants (Ki) were ob...				J Med Chem 50: 5727-34 (2007) Article DOI: 10.1021/jm0706867 BindingDB Entry DOI: 10.7270/Q2Q52MWQ
St. Jude Research Hospital					More data for this Ligand-Target Pair
Cholinesterases (Homo sapiens (Human))	BDBM22858 (1,2-Dione-Based Compound, 15 \| 2-nitro-9,10-dihydr...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.67E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Research Hospital					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. Estimates of the competitive inhibition constants (Ki) were ob...				J Med Chem 50: 5727-34 (2007) Article DOI: 10.1021/jm0706867 BindingDB Entry DOI: 10.7270/Q2Q52MWQ
St. Jude Research Hospital					More data for this Ligand-Target Pair
Adenosine Phosphosulfate Reductase (APSR) (Mycobacterium tuberculosis)	BDBM22858 (1,2-Dione-Based Compound, 15 \| 2-nitro-9,10-dihydr...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	6.81E+3	n/a	n/a	n/a	7.5	30
The Scripps Research Institute					Assay Description Values of Ki were determined from the dependence of the observed rate constant (kobs) on inhibitor concentration. With subsaturing APS, the inhibit...				J Med Chem 51: 6627-30 (2008) Article DOI: 10.1021/jm800571m BindingDB Entry DOI: 10.7270/Q2PK0DFG
The Scripps Research Institute					More data for this Ligand-Target Pair
Lipoamide Dehydrogenase (Lpd) (Mycobacterium tuberculosis)	BDBM22858 (1,2-Dione-Based Compound, 15 \| 2-nitro-9,10-dihydr...) Show SMILES Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	640	n/a	n/a	n/a	n/a	7.0	n/a
Academia Sinica US Patent					Assay Description 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 sc...				US Patent US9073941 (2015) BindingDB Entry DOI: 10.7270/Q2HX1BGC
Academia Sinica US Patent					More data for this Ligand-Target Pair
Pyruvate dehydrogenase (PDH) (Mycobacterium tuberculosis)	BDBM22858 (1,2-Dione-Based Compound, 15 \| 2-nitro-9,10-dihydr...) Show SMILES Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	691	n/a	n/a	n/a	n/a	7.0	n/a
Academia Sinica US Patent					Assay Description 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 (...				US Patent US9073941 (2015) BindingDB Entry DOI: 10.7270/Q2HX1BGC
Academia Sinica US Patent					More data for this Ligand-Target Pair
Leukocyte common antigen (Homo sapiens (Human))	BDBM22858 (1,2-Dione-Based Compound, 15 \| 2-nitro-9,10-dihydr...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Pharmaceuticals Curated by ChEMBL					Assay Description In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate				J Med Chem 44: 1777-93 (2001) BindingDB Entry DOI: 10.7270/Q2X34WQQ
AstraZeneca Pharmaceuticals Curated by ChEMBL					More data for this Ligand-Target Pair