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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 = 50115159   
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))
BDBM50115159
PNG
(6-(4-Chloro-phenyl)-N*4*,N*4*-diethyl-5,6,7,8-tetr...)
Show SMILES CCN(CC)c1nc(N)nc2NCC(Nc12)c1ccc(Cl)cc1
Show InChI InChI=1/C16H21ClN6/c1-3-23(4-2)15-13-14(21-16(18)22-15)19-9-12(20-13)10-5-7-11(17)8-6-10/h5-8,12,20H,3-4,9H2,1-2H3,(H3,18,19,21,22)
PDB
MMDB

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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 8.00E+3n/an/an/an/an/an/a



Aventis Pharma

Curated by ChEMBL


Assay Description
Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)


J Med Chem 45: 2923-41 (2002)


Article DOI: 10.1021/jm020074g
BindingDB Entry DOI: 10.7270/Q2571BBK
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50115159
PNG
(6-(4-Chloro-phenyl)-N*4*,N*4*-diethyl-5,6,7,8-tetr...)
Show SMILES CCN(CC)c1nc(N)nc2NCC(Nc12)c1ccc(Cl)cc1
Show InChI InChI=1/C16H21ClN6/c1-3-23(4-2)15-13-14(21-16(18)22-15)19-9-12(20-13)10-5-7-11(17)8-6-10/h5-8,12,20H,3-4,9H2,1-2H3,(H3,18,19,21,22)
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.40E+4n/an/an/an/an/an/a



Sanofi-Aventis

Curated by ChEMBL


Assay Description
Inhibitory activity against human Nitric oxide synthase-I with 2 uM H4Bip for 30 min


J Med Chem 48: 4783-92 (2005)


Article DOI: 10.1021/jm050007x
BindingDB Entry DOI: 10.7270/Q28W3CTH
More data for this
Ligand-Target Pair