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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 Monomerid = 50058451   
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))
BDBM50058451
PNG
(2-Ethyl-1-(4-isopropyl-phenyl)-isothiourea; hydroc...)
Show SMILES CCSC(N)=Nc1ccc(cc1)C(C)C
Show InChI InChI=1S/C12H18N2S/c1-4-15-12(13)14-11-7-5-10(6-8-11)9(2)3/h5-9H,4H2,1-3H3,(H2,13,14)
PDB
MMDB

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B.MOAD
DrugBank
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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
330n/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))
BDBM50058451
PNG
(2-Ethyl-1-(4-isopropyl-phenyl)-isothiourea; hydroc...)
Show SMILES CCSC(N)=Nc1ccc(cc1)C(C)C
Show InChI InChI=1S/C12H18N2S/c1-4-15-12(13)14-11-7-5-10(6-8-11)9(2)3/h5-9H,4H2,1-3H3,(H2,13,14)
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
330n/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