BindingDB PrimarySearch

BDBM22774 1,4-Benzoquinone::Benzil-related compound, 53::CHEMBL8320::benzoquinone::cid_4650::cyclohexa-2,5-diene-1,4-dione

SMILES: O=C1C=CC(=O)C=C1

InChI Key: InChIKey=AZQWKYJCGOJGHM-UHFFFAOYSA-N

Data: 7 KI 10 IC50 1 Kd 1 Other

PDB links: 6 PDB IDs match this monomer. 107 PDB IDs contain this monomer as substructures. 107 PDB IDs contain inhibitors having a similarity of 90% to this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 19 hits for monomerid = 22774
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
Acetylcholinesterase (Homo sapiens (Human))	BDBM22774 (1,4-Benzoquinone \| Benzil-related compound, 53 \| C...) Show SMILES O=C1C=CC(=O)C=C1 \|c:2,6\| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents	Article PubMed	955	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Mississippi					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 48: 2906-15 (2005) Article DOI: 10.1021/jm049011j BindingDB Entry DOI: 10.7270/Q2ZP44DR
University of Mississippi					More data for this Ligand-Target Pair
Cholinesterases (Homo sapiens (Human))	BDBM22774 (1,4-Benzoquinone \| Benzil-related compound, 53 \| C...) Show SMILES O=C1C=CC(=O)C=C1 \|c:2,6\| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents	Article PubMed	2.05E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Mississippi					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 48: 2906-15 (2005) Article DOI: 10.1021/jm049011j BindingDB Entry DOI: 10.7270/Q2ZP44DR
University of Mississippi					More data for this Ligand-Target Pair
Amine oxidase (flavin-containing) A (Homo sapiens (Human))	BDBM22774 (1,4-Benzoquinone \| Benzil-related compound, 53 \| C...) Show SMILES O=C1C=CC(=O)C=C1 \|c:2,6\| Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents	Article PubMed	9.62E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaceutical Chemistry, School of Pharmacy, Centre of Excellence for Pharmaceutical Sciences, North-West University, Private Bag X6001, Potchefstroom 2520, South Africa. Curated by ChEMBL					Assay Description Competitive inhibition of human brain mitochondria MAO-A using kynuramine as substrate by Lineweaver-Burk analysis				Eur J Med Chem 135: 196-203 (2017) Article DOI: 10.1016/j.ejmech.2017.04.055 BindingDB Entry DOI: 10.7270/Q2MW2KM1
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM22774 (1,4-Benzoquinone \| Benzil-related compound, 53 \| C...) Show SMILES O=C1C=CC(=O)C=C1 \|c:2,6\| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents	Article PubMed	2.03E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaceutical Chemistry, School of Pharmacy, Centre of Excellence for Pharmaceutical Sciences, North-West University, Private Bag X6001, Potchefstroom 2520, South Africa. Curated by ChEMBL					Assay Description Non-competitive inhibition of human brain mitochondria MAO-B using kynuramine as substrate by Lineweaver-Burk analysis				Eur J Med Chem 135: 196-203 (2017) Article DOI: 10.1016/j.ejmech.2017.04.055 BindingDB Entry DOI: 10.7270/Q2MW2KM1
					More data for this Ligand-Target Pair
Carboxylesterase 1 (Oryctolagus cuniculus (rabbit))	BDBM22774 (1,4-Benzoquinone \| Benzil-related compound, 53 \| C...) Show SMILES O=C1C=CC(=O)C=C1 \|c:2,6\| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents	Article PubMed	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Mississippi					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 48: 2906-15 (2005) Article DOI: 10.1021/jm049011j BindingDB Entry DOI: 10.7270/Q2ZP44DR
University of Mississippi					More data for this Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT) (Homo sapiens (Human))	BDBM22774 (1,4-Benzoquinone \| Benzil-related compound, 53 \| C...) Show SMILES O=C1C=CC(=O)C=C1 \|c:2,6\| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents	Article PubMed	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Mississippi					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 48: 2906-15 (2005) Article DOI: 10.1021/jm049011j BindingDB Entry DOI: 10.7270/Q2ZP44DR
University of Mississippi					More data for this Ligand-Target Pair
Factor XIIa (Homo sapiens (Human))	BDBM22774 (1,4-Benzoquinone \| Benzil-related compound, 53 \| C...) Show SMILES O=C1C=CC(=O)C=C1 \|c:2,6\| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents	Article PubMed	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Mississippi					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 48: 2906-15 (2005) Article DOI: 10.1021/jm049011j BindingDB Entry DOI: 10.7270/Q2ZP44DR
University of Mississippi					More data for this Ligand-Target Pair
MDM2-MDMX (Homo sapiens (Human))	BDBM22774 (1,4-Benzoquinone \| Benzil-related compound, 53 \| C...) Show SMILES O=C1C=CC(=O)C=C1 \|c:2,6\| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	1.39E+4	n/a	n/a	n/a	n/a	n/a	n/a
Kyoto University Curated by ChEMBL					Assay Description Inhibition of biotin-labelled p53 binding to MDM2 (25 to 109 residues) (unknown origin) by surface plasmon resonance method				Bioorg Med Chem Lett 27: 2571-2574 (2017) Article DOI: 10.1016/j.bmcl.2017.03.082 BindingDB Entry DOI: 10.7270/Q2571F44
Kyoto University Curated by ChEMBL					More data for this Ligand-Target Pair
Amine oxidase (flavin-containing) A (Homo sapiens (Human))	BDBM22774 (1,4-Benzoquinone \| Benzil-related compound, 53 \| C...) Show SMILES O=C1C=CC(=O)C=C1 \|c:2,6\| Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	4.82E+3	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaceutical Chemistry, School of Pharmacy, Centre of Excellence for Pharmaceutical Sciences, North-West University, Private Bag X6001, Potchefstroom 2520, South Africa. Curated by ChEMBL					Assay Description Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cell microsomes using kynuramine as substrate after 20 mins by flu...				Eur J Med Chem 135: 196-203 (2017) Article DOI: 10.1016/j.ejmech.2017.04.055 BindingDB Entry DOI: 10.7270/Q2MW2KM1
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM22774 (1,4-Benzoquinone \| Benzil-related compound, 53 \| C...) Show SMILES O=C1C=CC(=O)C=C1 \|c:2,6\| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	1.02E+4	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaceutical Chemistry, School of Pharmacy, Centre of Excellence for Pharmaceutical Sciences, North-West University, Private Bag X6001, Potchefstroom 2520, South Africa. Curated by ChEMBL					Assay Description Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cell microsomes using kynuramine as substrate after 20 mins by flu...				Eur J Med Chem 135: 196-203 (2017) Article DOI: 10.1016/j.ejmech.2017.04.055 BindingDB Entry DOI: 10.7270/Q2MW2KM1
					More data for this Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial (Schistosoma mansoni)	BDBM22774 (1,4-Benzoquinone \| Benzil-related compound, 53 \| C...) Show SMILES O=C1C=CC(=O)C=C1 \|c:2,6\| Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	8.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universidade de S£o Paulo Curated by ChEMBL					Assay Description Inhibition of Schistosoma mansoni DHODH using DHO as substrate measured at 4 secs interval for 60 secs by DCIP reduction based indirect assay				Eur J Med Chem 167: 357-366 (2019) Article DOI: 10.1016/j.ejmech.2019.02.018
Universidade de S£o Paulo Curated by ChEMBL					More data for this Ligand-Target Pair
MKP-3 (Rattus norvegicus)	BDBM22774 (1,4-Benzoquinone \| Benzil-related compound, 53 \| C...) Show SMILES O=C1C=CC(=O)C=C1 \|c:2,6\| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Virginia Polytechnic Institute and State University Curated by ChEMBL					Assay Description Inhibition of histidine-tagged rat recombinant MKP3 catalytic domain expressed in Escherichia coli BL21(DE3)				Bioorg Med Chem 17: 2276-81 (2009) Article DOI: 10.1016/j.bmc.2008.10.090 BindingDB Entry DOI: 10.7270/Q21J99MN
					More data for this Ligand-Target Pair
Dual specificity protein phosphatase 1 (Mus musculus)	BDBM22774 (1,4-Benzoquinone \| Benzil-related compound, 53 \| C...) Show SMILES O=C1C=CC(=O)C=C1 \|c:2,6\| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Virginia Polytechnic Institute and State University Curated by ChEMBL					Assay Description Inhibition of histidine-tagged mouse MKP1 catalytic domain expressed in human Hela cells				Bioorg Med Chem 17: 2276-81 (2009) Article DOI: 10.1016/j.bmc.2008.10.090 BindingDB Entry DOI: 10.7270/Q21J99MN
					More data for this Ligand-Target Pair
Dual specificity phosphatase Cdc25B (Homo sapiens (Human))	BDBM22774 (1,4-Benzoquinone \| Benzil-related compound, 53 \| C...) Show SMILES O=C1C=CC(=O)C=C1 \|c:2,6\| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Virginia Polytechnic Institute and State University Curated by ChEMBL					Assay Description Inhibition of histidine-tagged human recombinant Cdc25B catalytic domain expressed in Escherichia coli				Bioorg Med Chem 17: 2276-81 (2009) Article DOI: 10.1016/j.bmc.2008.10.090 BindingDB Entry DOI: 10.7270/Q21J99MN
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM22774 (1,4-Benzoquinone \| Benzil-related compound, 53 \| C...) Show SMILES O=C1C=CC(=O)C=C1 \|c:2,6\| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents	PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Rhóne-Poulenc Rorer Central Research Curated by ChEMBL					Assay Description Inhibitory activity of the compound against IL-1 beta converting enzyme was evaluated.				Bioorg Med Chem Lett 8: 1883-6 (1999) BindingDB Entry DOI: 10.7270/Q2X929FD
Rhóne-Poulenc Rorer Central Research Curated by ChEMBL					More data for this Ligand-Target Pair
Carbon monoxide dehydrogenase (CODH) (Oligotropha carboxidovorans)	BDBM22774 (1,4-Benzoquinone \| Benzil-related compound, 53 \| C...) Show SMILES O=C1C=CC(=O)C=C1 \|c:2,6\| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	n/a	4.76E+4	n/a	n/a	n/a	n/a	n/a
University of California, Riverside					Assay Description Inhibition of CODH by Diphenyliodomium chloride. Inactivation of the FAD cofactor of CODH was accomplished by covalent modification of the flavin wi...				Biochemistry 50: 1910-6 (2011) Article DOI: 10.1021/bi1017182 BindingDB Entry DOI: 10.7270/Q27M06JN
University of California, Riverside					More data for this Ligand-Target Pair
DNA dC->dU-editing enzyme APOBEC-3G (Homo sapiens (Human))	BDBM22774 (1,4-Benzoquinone \| Benzil-related compound, 53 \| C...) Show SMILES O=C1C=CC(=O)C=C1 \|c:2,6\| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents	PCBioAssay	n/a	n/a	3.61E+4	n/a	n/a	n/a	n/a	n/a	25
Burnham Center for Chemical Genomics Curated by PubChem BioAssay					Assay Description Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...				PubChem Bioassay (2011) BindingDB Entry DOI: 10.7270/Q2HQ3XD6
					More data for this Ligand-Target Pair
Dihydroorotate dehydrogenase (Homo sapiens (Human))	BDBM22774 (1,4-Benzoquinone \| Benzil-related compound, 53 \| C...) Show SMILES O=C1C=CC(=O)C=C1 \|c:2,6\| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	3.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universidade de S£o Paulo Curated by ChEMBL					Assay Description Inhibition of human DHODH using DHO as substrate measured at 4 secs interval for 60 secs by DCIP reduction based indirect assay				Eur J Med Chem 167: 357-366 (2019) Article DOI: 10.1016/j.ejmech.2019.02.018
Universidade de S£o Paulo Curated by ChEMBL					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase (Homo sapiens (Human))	BDBM22774 (1,4-Benzoquinone \| Benzil-related compound, 53 \| C...) Show SMILES O=C1C=CC(=O)C=C1 \|c:2,6\| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	n/a	n/a	n/a	n/a	n/a	6.5	37
Bryn Mawr College					Assay Description The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...				J Med Chem 51: 1706-18 (2008) Article DOI: 10.1021/jm7014155 BindingDB Entry DOI: 10.7270/Q2VD6WSV
Bryn Mawr College					More data for this Ligand-Target Pair