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BDBM50017848 3-(3,4-Dihydroxy-5-nitro-benzylidene)-pentane-2,4-dione::CHEMBL167055::Nitecapone

SMILES: [#6]-[#6](=O)-[#6](=[#6]/c1cc(-[#8])c(-[#8])c(c1)-[#7+](-[#8-])=O)\[#6](-[#6])=O

InChI Key: InChIKey=UPMRZALMHVUCIN-UHFFFAOYSA-N

Data: 1 IC50

PDB links: 1 PDB ID matches 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 1 hit for monomerid = 50017848   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))		BDBM50017848
PNG
(3-(3,4-Dihydroxy-5-nitro-benzylidene)-pentane-2,4-...)
Show SMILES CC(=O)C(=Cc1cc(O)c(O)c(c1)[N+]([O-])=O)C(C)=O
Show InChI InChI=1S/C12H11NO6/c1-6(14)9(7(2)15)3-8-4-10(13(18)19)12(17)11(16)5-8/h3-5,16-17H,1-2H3
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MMDB

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Orion Corporation Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.

J Med Chem 32: 841-6 (1989)


Article DOI: 10.1021/jm00124a017
BindingDB Entry DOI: 10.7270/Q2GF0SHP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)