BDBM22725 Butan-2,3-dione::butane-2,3-dione

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

InChI Key: InChIKey=QSJXEFYPDANLFS-UHFFFAOYSA-N

Data: 10 KI

PDB links: 1 PDB ID matches this monomer. 4 PDB IDs contain this monomer as substructures. 4 PDB IDs contain inhibitors having a similarity of 90% to this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 22725   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Factor XIIa (Homo sapiens (Human))	BDBM22725 (Butan-2,3-dione | butane-2,3-dione) Show SMILES CC(=O)C(C)=O Show InChI InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase KEGG PC cid PC sid PDB UniChem Patents	Article PubMed	>1.00E+5	>-5.45	n/a	n/a	n/a	n/a	n/a	7.4	25
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
					More data for this Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT) (Homo sapiens (Human))	BDBM22725 (Butan-2,3-dione | butane-2,3-dione) Show SMILES CC(=O)C(C)=O Show InChI InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase 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
					More data for this Ligand-Target Pair
Carboxylesterase 1 (Oryctolagus cuniculus (rabbit))	BDBM22725 (Butan-2,3-dione | butane-2,3-dione) Show SMILES CC(=O)C(C)=O Show InChI InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase 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
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM22725 (Butan-2,3-dione | butane-2,3-dione) Show SMILES CC(=O)C(C)=O Show InChI InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase 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 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
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM22725 (Butan-2,3-dione | butane-2,3-dione) Show SMILES CC(=O)C(C)=O Show InChI InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase 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
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Inhibition of human acetylcholinesterase using acetylthiocholine as substrate by spectrophotometry				Bioorg Med Chem 19: 4635-43 (2011) Article DOI: 10.1016/j.bmc.2011.06.012 BindingDB Entry DOI: 10.7270/Q2PR7WB9
					More data for this Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT) (Homo sapiens (Human))	BDBM22725 (Butan-2,3-dione | butane-2,3-dione) Show SMILES CC(=O)C(C)=O Show InChI InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase 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
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry				Bioorg Med Chem 19: 4635-43 (2011) Article DOI: 10.1016/j.bmc.2011.06.012 BindingDB Entry DOI: 10.7270/Q2PR7WB9
					More data for this Ligand-Target Pair
Cholinesterases (Homo sapiens (Human))	BDBM22725 (Butan-2,3-dione | butane-2,3-dione) Show SMILES CC(=O)C(C)=O Show InChI InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase 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
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Inhibition of human butyrylcholinesterase using butyrylthiocholine as substrate by spectrophotometry				Bioorg Med Chem 19: 4635-43 (2011) Article DOI: 10.1016/j.bmc.2011.06.012 BindingDB Entry DOI: 10.7270/Q2PR7WB9
					More data for this Ligand-Target Pair
Carboxylesterase 2 (Homo sapiens (Human))	BDBM22725 (Butan-2,3-dione | butane-2,3-dione) Show SMILES CC(=O)C(C)=O Show InChI InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase 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
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Inhibition of human intestinal carboxylesterase using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry				Bioorg Med Chem 19: 4635-43 (2011) Article DOI: 10.1016/j.bmc.2011.06.012 BindingDB Entry DOI: 10.7270/Q2PR7WB9
					More data for this Ligand-Target Pair
Carboxylesterase 1 (Oryctolagus cuniculus (rabbit))	BDBM22725 (Butan-2,3-dione | butane-2,3-dione) Show SMILES CC(=O)C(C)=O Show InChI InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase 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
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Inhibition of rabbit liver carboxylesterase using o-nitrophenyl acetate as substrate after for 5 mins by spectrophotometry				Bioorg Med Chem 19: 4635-43 (2011) Article DOI: 10.1016/j.bmc.2011.06.012 BindingDB Entry DOI: 10.7270/Q2PR7WB9
					More data for this Ligand-Target Pair
Cholinesterases (Homo sapiens (Human))	BDBM22725 (Butan-2,3-dione | butane-2,3-dione) Show SMILES CC(=O)C(C)=O Show InChI InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase 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 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
					More data for this Ligand-Target Pair