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BDBM50004044 3-Hydroxy-4-methoxy-5-nitro-benzaldehyde::CHEMBL89320

SMILES: COc1c(O)cc(C=O)cc1[N+]([O-])=O

InChI Key: InChIKey=PYLFOUFNUBQBGP-UHFFFAOYSA-N

Data: 2 KI  1 IC50

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 3 hits for monomerid = 50004044   
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


(Sus scrofa)
BDBM50004044
PNG
(3-Hydroxy-4-methoxy-5-nitro-benzaldehyde | CHEMBL8...)
Show SMILES COc1c(O)cc(C=O)cc1[N+]([O-])=O
Show InChI InChI=1S/C8H7NO5/c1-14-8-6(9(12)13)2-5(4-10)3-7(8)11/h2-4,11H,1H3
MMDB

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PC sid
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Similars

Article
PubMed
1.35E+4n/an/an/an/an/an/an/an/a



Instituto de Química Orgánica General (CSIC)

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of Catechol O-methyltransferase with variable AdoMet and saturating catechol as substrate (mixed inh...


J Med Chem 35: 4584-8 (1993)


Article DOI: 10.1021/jm00102a011
BindingDB Entry DOI: 10.7270/Q2X63KWW
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Sus scrofa)
BDBM50004044
PNG
(3-Hydroxy-4-methoxy-5-nitro-benzaldehyde | CHEMBL8...)
Show SMILES COc1c(O)cc(C=O)cc1[N+]([O-])=O
Show InChI InChI=1S/C8H7NO5/c1-14-8-6(9(12)13)2-5(4-10)3-7(8)11/h2-4,11H,1H3
MMDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.72E+4n/an/an/an/an/an/an/an/a



Instituto de Química Orgánica General (CSIC)

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of Catechol O-methyltransferase with saturating AdoMet and variable catechol as substrate (noncompet...


J Med Chem 35: 4584-8 (1993)


Article DOI: 10.1021/jm00102a011
BindingDB Entry DOI: 10.7270/Q2X63KWW
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Sus scrofa)
BDBM50004044
PNG
(3-Hydroxy-4-methoxy-5-nitro-benzaldehyde | CHEMBL8...)
Show SMILES COc1c(O)cc(C=O)cc1[N+]([O-])=O
Show InChI InChI=1S/C8H7NO5/c1-14-8-6(9(12)13)2-5(4-10)3-7(8)11/h2-4,11H,1H3
MMDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.40E+4n/an/an/an/an/an/a



Instituto de Química Orgánica General (CSIC)

Curated by ChEMBL


Assay Description
In vitro inhibition of Catechol-O-methyltransferase (COMT) from isolated partially purified pig liver enzyme


J Med Chem 35: 4584-8 (1993)


Article DOI: 10.1021/jm00102a011
BindingDB Entry DOI: 10.7270/Q2X63KWW
More data for this
Ligand-Target Pair