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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Nitric oxide synthase, brain' and Ligand = 'BDBM50058469'   
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
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50058469
PNG
(1-(4-Chloro-phenyl)-2-ethyl-isothiourea; hydrochlo...)
Show SMILES CCSC(N)=Nc1ccc(Cl)cc1
Show InChI InChI=1S/C9H11ClN2S/c1-2-13-9(11)12-8-5-3-7(10)4-6-8/h3-6H,2H2,1H3,(H2,11,12)
PDB
MMDB

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PC cid
PC sid
UniChem

Similars

Article
PubMed
140n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against human neuronal nitric oxide synthase in brain (nNOS).


J Med Chem 40: 1901-5 (1997)


Article DOI: 10.1021/jm960785c
BindingDB Entry DOI: 10.7270/Q2SJ1M94
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50058469
PNG
(1-(4-Chloro-phenyl)-2-ethyl-isothiourea; hydrochlo...)
Show SMILES CCSC(N)=Nc1ccc(Cl)cc1
Show InChI InChI=1S/C9H11ClN2S/c1-2-13-9(11)12-8-5-3-7(10)4-6-8/h3-6H,2H2,1H3,(H2,11,12)
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
140n/an/an/an/an/an/an/an/a



Instituto de Química Médica

Curated by ChEMBL


Assay Description
Inhibition of nNOS (unknown origin) assessed as conversion of L-[3H]arginine to L-[3H]citrulline


Bioorg Med Chem 16: 6193-206 (2008)


Article DOI: 10.1016/j.bmc.2008.04.036
BindingDB Entry DOI: 10.7270/Q2611040
More data for this
Ligand-Target Pair