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PubMed code 1469689

Compile data set for download or QSAR
Found 9 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/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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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...


Citation and Details
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

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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...


Citation and Details
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Sus scrofa)
BDBM50004049
PNG
(3,4-Dihydroxy-2-nitro-benzaldehyde | CHEMBL139882)
Show SMILES Oc1ccc(C=O)c(c1O)[N+]([O-])=O
Show InChI InChI=1S/C7H5NO5/c9-3-4-1-2-5(10)7(11)6(4)8(12)13/h1-3,10-11H
MMDB

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n/an/a 1.50E+3n/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


Citation and Details
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Sus scrofa)
BDBM50004045
PNG
(2,3-Dihydroxy-4-nitro-benzaldehyde | CHEMBL357072)
Show SMILES Oc1c(O)c(ccc1C=O)[N+]([O-])=O
Show InChI InChI=1S/C7H5NO5/c9-3-4-1-2-5(8(12)13)7(11)6(4)10/h1-3,10-11H
MMDB

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n/an/a 1.50E+3n/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


Citation and Details
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Sus scrofa)
BDBM50004043
PNG
(3,4-Dihydroxy-5-Nitrobenzaldehyde (Rat) | 3,4-Dihy...)
Show SMILES Oc1cc(C=O)cc(c1O)[N+]([O-])=O
Show InChI InChI=1S/C7H5NO5/c9-3-4-1-5(8(12)13)7(11)6(10)2-4/h1-3,10-11H
MMDB

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n/an/a 2.00E+3n/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


Citation and Details
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Sus scrofa)
BDBM50004047
PNG
(2,3-Dihydroxy-5-nitro-benzaldehyde | CHEMBL141858)
Show SMILES Oc1cc(cc(C=O)c1O)[N+]([O-])=O
Show InChI InChI=1S/C7H5NO5/c9-3-4-1-5(8(12)13)2-6(10)7(4)11/h1-3,10-11H
MMDB

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PubMed
n/an/a 2.10E+3n/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


Citation and Details
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Sus scrofa)
BDBM50004048
PNG
(4,5-Dihydroxy-2-nitro-benzaldehyde | CHEMBL142876)
Show SMILES Oc1cc(C=O)c(cc1O)[N+]([O-])=O
Show InChI InChI=1S/C7H5NO5/c9-3-4-1-6(10)7(11)2-5(4)8(12)13/h1-3,10-11H
MMDB

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PubMed
n/an/a 8.50E+3n/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


Citation and Details
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Sus scrofa)
BDBM50004046
PNG
(2,3-Dihydroxy-6-nitro-benzaldehyde | CHEMBL334706)
Show SMILES Oc1ccc(c(C=O)c1O)[N+]([O-])=O
Show InChI InChI=1S/C7H5NO5/c9-3-4-5(8(12)13)1-2-6(10)7(4)11/h1-3,10-11H
MMDB

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PubMed
n/an/a 1.00E+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


Citation and Details
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

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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


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%