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PDB code 3S68

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 4 hits 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

  (221/221 = 100%)
(Rattus norvegicus (Rat))
BDBM50108877
PNG
((3,4-Dihydroxy-5-nitro-phenyl)-p-tolyl-methanone |...)
Show SMILES Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
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PubMed
n/an/a 2.20n/an/an/an/an/an/a



Department of Research & Development

Curated by ChEMBL


Assay Description
Inhibition of Catechol O-methyltransferase activity in rat brain


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Catechol-O-methyltransferase

  (221/221 = 100%)
(Rattus norvegicus (Rat))
BDBM50108877
PNG
((3,4-Dihydroxy-5-nitro-phenyl)-p-tolyl-methanone |...)
Show SMILES Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
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MMDB

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Article
PubMed
n/an/a 930n/an/an/an/an/an/a



Department of Research & Development

Curated by ChEMBL


Assay Description
Inhibitory activity against COMT in rat liver


J Med Chem 48: 8070-8 (2005)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Catechol-O-methyltransferase

  (221/221 = 100%)
(Rattus norvegicus (Rat))
BDBM50108877
PNG
((3,4-Dihydroxy-5-nitro-phenyl)-p-tolyl-methanone |...)
Show SMILES Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
PDB
MMDB

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CHEMBL
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PDB
Article
PubMed
n/an/a 2.20E+3n/an/an/an/an/an/a



Department of Research & Development

Curated by ChEMBL


Assay Description
Inhibitory activity against COMT in rat brain


J Med Chem 48: 8070-8 (2005)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Catechol-O-methyltransferase

  (221/221 = 100%)
(Rattus norvegicus (Rat))
BDBM50108877
PNG
((3,4-Dihydroxy-5-nitro-phenyl)-p-tolyl-methanone |...)
Show SMILES Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
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CHEMBL
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KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
PubMed
n/an/a 9.27E+5n/an/an/an/an/an/a



Department of Research & Development

Curated by ChEMBL


Assay Description
Inhibition of Catechol O-methyltransferase activity in rat liver


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output