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PDB code 4XUE

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 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 (MB-COMT)

  (214/214 = 100%)
(Homo sapiens (Human))
BDBM50086215
PNG
(CHEMBL3425743 | US9260413, Example 3)
Show SMILES Cn1c(ncc(O)c1=O)-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C17H14N2O2/c1-19-16(18-11-15(20)17(19)21)14-9-5-8-13(10-14)12-6-3-2-4-7-12/h2-11,20H,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Patents

PDB
US Patent
n/an/a 170n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To determine IC50 values in the fluorescence polarization assay, solutions of test compounds were prepared and preincubated with COMT enzyme as state...


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

  (214/214 = 100%)
(Homo sapiens (Human))
BDBM50086215
PNG
(CHEMBL3425743 | US9260413, Example 3)
Show SMILES Cn1c(ncc(O)c1=O)-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C17H14N2O2/c1-19-16(18-11-15(20)17(19)21)14-9-5-8-13(10-14)12-6-3-2-4-7-12/h2-11,20H,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
n/an/a 170n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...


ACS Med Chem Lett 6: 318-23 (2015)

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

  (214/214 = 100%)
(Homo sapiens (Human))
BDBM50086215
PNG
(CHEMBL3425743 | US9260413, Example 3)
Show SMILES Cn1c(ncc(O)c1=O)-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C17H14N2O2/c1-19-16(18-11-15(20)17(19)21)14-9-5-8-13(10-14)12-6-3-2-4-7-12/h2-11,20H,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
n/an/a>5.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human soluble COMT using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after ...


ACS Med Chem Lett 6: 318-23 (2015)

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