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PDB code 2V61

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
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM19188
PNG
(7-(3-chlorobenzyloxy)-4-(methylamino)methyl-coumar...)
Show SMILES CNCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
Show InChI InChI=1S/C18H16ClNO3/c1-20-10-13-8-18(21)23-17-9-15(5-6-16(13)17)22-11-12-3-2-4-14(19)7-12/h2-9,20H,10-11H2,1H3
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100 -40.0n/an/an/an/an/a7.525



University of Pavia



Assay Description
MAO B activities were determined spectrophotometrically at 250 nm using benzylamine as substrate. Competitive Ki values were determined by measuring ...


J Med Chem 50: 5848-5852 (2007)

More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)

  (461/519 = 89%)
(Rattus norvegicus (rat))
BDBM19188
PNG
(7-(3-chlorobenzyloxy)-4-(methylamino)methyl-coumar...)
Show SMILES CNCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
Show InChI InChI=1S/C18H16ClNO3/c1-20-10-13-8-18(21)23-17-9-15(5-6-16(13)17)22-11-12-3-2-4-14(19)7-12/h2-9,20H,10-11H2,1H3
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KEGG

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n/an/a 3n/an/an/an/an/an/a



Universita degli Studi di Bari

Curated by ChEMBL


Assay Description
Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay in presence of human platelet rich plasma


J Med Chem 52: 6685-706 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Monoamine Oxidase Type B (MAO-B)

  (461/519 = 89%)
(Rattus norvegicus (rat))
BDBM19188
PNG
(7-(3-chlorobenzyloxy)-4-(methylamino)methyl-coumar...)
Show SMILES CNCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
Show InChI InChI=1S/C18H16ClNO3/c1-20-10-13-8-18(21)23-17-9-15(5-6-16(13)17)22-11-12-3-2-4-14(19)7-12/h2-9,20H,10-11H2,1H3
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KEGG

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n/an/a 13n/an/an/an/an/an/a



Universita degli Studi di Bari

Curated by ChEMBL


Assay Description
Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay


J Med Chem 52: 6685-706 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Monoamine Oxidase Type B (MAO-B)

  (461/519 = 89%)
(Rattus norvegicus (rat))
BDBM19188
PNG
(7-(3-chlorobenzyloxy)-4-(methylamino)methyl-coumar...)
Show SMILES CNCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
Show InChI InChI=1S/C18H16ClNO3/c1-20-10-13-8-18(21)23-17-9-15(5-6-16(13)17)22-11-12-3-2-4-14(19)7-12/h2-9,20H,10-11H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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CHEMBL
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Article
PubMed
n/an/a 13n/an/an/an/an/an/a



Universit£ degli Studi di Bari"Aldo Moro"

Curated by ChEMBL


Assay Description
Inhibition of Sprague-Dawley rat MAO-B in brain mitochondrial homogenate assessed as 4-hydroxyquinoline by spectrophotometric method


Eur J Med Chem 89: 98-105 (2014)

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