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BDBM11002 (1R)-N-methyl-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine::CHEMBL436947::N-methyl-N-propargyl-1(R)-aminoindan::R-MPAI::rasagiline analog

SMILES: CN(CC#C)[C@@H]1CCc2ccccc12

InChI Key: InChIKey=CSVGVHNFFZWQJU-UGPWUYPHNA-N

Data: 3 KI

PDB links: 1 PDB ID matches this monomer. 1 PDB ID contains inhibitors having a similarity of 90% to this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 11002   
Target
(Institution)
LigandTarget
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
Monoamine oxidase B (MAO-B)


(Homo sapiens (Human))
BDBM11002
PNG
((1R)-N-methyl-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-in...)
Show SMILES CN(CC#C)[C@@H]1CCc2ccccc12 |r|
Show InChI InChI=1/C13H15N/c1-3-10-14(2)13-9-8-11-6-4-5-7-12(11)13/h1,4-7,13H,8-10H2,2H3/t13-/s2
PDB
MMDB

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PDB
Article
PubMed
600 -8.48n/an/an/an/an/a7.525



Emory University



Assay Description
MAO A and MAO B activities were determined spectrophotometrically at 316 nm and 250 nm using kynuramine and benzylamine as substrates, respectively. ...


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


(Homo sapiens (Human))
BDBM11002
PNG
((1R)-N-methyl-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-in...)
Show SMILES CN(CC#C)[C@@H]1CCc2ccccc12 |r|
Show InChI InChI=1/C13H15N/c1-3-10-14(2)13-9-8-11-6-4-5-7-12(11)13/h1,4-7,13H,8-10H2,2H3/t13-/s2
PDB
MMDB

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Article
PubMed
600n/an/an/an/an/an/an/an/a



Kadir Has University

Curated by ChEMBL


Assay Description
Inhibition constant against human recombinant Monoamine oxidase-B


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


(Homo sapiens (human))
BDBM11002
PNG
((1R)-N-methyl-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-in...)
Show SMILES CN(CC#C)[C@@H]1CCc2ccccc12 |r|
Show InChI InChI=1/C13H15N/c1-3-10-14(2)13-9-8-11-6-4-5-7-12(11)13/h1,4-7,13H,8-10H2,2H3/t13-/s2
PDB
MMDB

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Article
PubMed
4.90E+3 -7.24n/an/an/an/an/a7.525



Emory University



Assay Description
MAO A and MAO B activities were determined spectrophotometrically at 316 nm and 250 nm using kynuramine and benzylamine as substrates, respectively. ...


Citation and Details
More data for this
Ligand-Target Pair