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4 similar compounds to monomer 50004043

Compile data set for download or QSAR
Wt: 197.1
BDBM50004044
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Wt: 199.1
BDBM50017858
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Wt: 197.1
BDBM50017844
Wt: 167.1
BDBM50177410
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50004044,50017858,50017844,50177410   
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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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

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CHEMBL
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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
Succinate semialdehyde dehydrogenase


(Homo sapiens (Human))
BDBM50177410
PNG
(4-hydroxy-3-nitrobenzaldehyde | CHEMBL378361)
Show SMILES Oc1ccc(C=O)cc1[N+]([O-])=O
Show InChI InChI=1S/C7H5NO4/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-4,10H
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PubMed
n/an/a 3.31E+4n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibitory activity against SSADH


Bioorg Med Chem Lett 16: 592-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.040
BindingDB Entry DOI: 10.7270/Q29G5MCH
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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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
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50017858
PNG
(3,4-Dihydroxy-5-nitro-benzoic acid | CHEMBL170549)
Show SMILES OC(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C7H5NO6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H,(H,11,12)
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n/an/a 620n/an/an/an/an/an/a



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 (docked)
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50017844
PNG
(1-(3,4-Dihydroxy-5-nitro-phenyl)-ethanone | CHEMBL...)
Show SMILES CC(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C8H7NO5/c1-4(10)5-2-6(9(13)14)8(12)7(11)3-5/h2-3,11-12H,1H3
PDB
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n/an/a 16n/an/an/an/an/an/a



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 (docked)
Gamma-amino-N-butyrate transaminase


(Homo sapiens (Human))
BDBM50177410
PNG
(4-hydroxy-3-nitrobenzaldehyde | CHEMBL378361)
Show SMILES Oc1ccc(C=O)cc1[N+]([O-])=O
Show InChI InChI=1S/C7H5NO4/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-4,10H
PDB
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Article
PubMed
n/an/a 1.55E+4n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibitory activity against GABAT


Bioorg Med Chem Lett 16: 592-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.040
BindingDB Entry DOI: 10.7270/Q29G5MCH
More data for this
Ligand-Target Pair