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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 = 50115130   
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))
BDBM50115130
PNG
(1-Benzyl-3-(2-isobutyrylamino-4-oxo-6,7-diphenyl-4...)
Show SMILES CC(C)C(=O)Nc1nc2NC(C(N(C(=O)c3ccc[n+](Cc4ccccc4)c3)c2c(=O)[nH]1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C35H32N6O3/c1-23(2)32(42)38-35-37-31-30(33(43)39-35)41(34(44)27-19-12-20-40(22-27)21-24-13-6-3-7-14-24)29(26-17-10-5-11-18-26)28(36-31)25-15-8-4-9-16-25/h3-20,22-23,28-29H,21H2,1-2H3,(H2-,36,37,38,39,42,43)/p+1
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Article
PubMed
n/an/a 1.60E+4n/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))
BDBM50115130
PNG
(1-Benzyl-3-(2-isobutyrylamino-4-oxo-6,7-diphenyl-4...)
Show SMILES CC(C)C(=O)Nc1nc2NC(C(N(C(=O)c3ccc[n+](Cc4ccccc4)c3)c2c(=O)[nH]1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C35H32N6O3/c1-23(2)32(42)38-35-37-31-30(33(43)39-35)41(34(44)27-19-12-20-40(22-27)21-24-13-6-3-7-14-24)29(26-17-10-5-11-18-26)28(36-31)25-15-8-4-9-16-25/h3-20,22-23,28-29H,21H2,1-2H3,(H2-,36,37,38,39,42,43)/p+1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.11E+5n/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