BDBM152712 4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amino}pyridin-3-yl)ethyl]pyridin-2-amine (14)::US10759791, Compound 5::US9951014, Name 14b::nNOS inhibitor, 2

SMILES CNCCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1

InChI Key InChIKey=BAILAIZRWKFZJT-UHFFFAOYSA-N

Data  18 KI  1 Kd

PDB links: 5 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 19 hits for monomerid = 152712   

TargetNitric oxide synthase, brain(Rat)
Northwestern University

Curated by ChEMBL
LigandPNGBDBM152712(4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...)
Affinity DataKi:  17nMAssay Description:Inhibition of rat recombinant nNOS expressed in Escherichia coli by oxyhemoglobin NO assayMore data for this Ligand-Target Pair
In DepthDetails
ArticlePubMedPDB3D3D Structure (crystal)
TargetNitric oxide synthase, brain(Rat)
Northwestern University

Curated by ChEMBL
LigandPNGBDBM152712(4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...)
Affinity DataKi:  17nM ΔG°:  -11.0kcal/molepH: 7.4 T: 37°CAssay Description:The assay was performed at 37 °C in HEPES buffer (100 mM, with 10% glycerol, pH 7.4) in the presence of 10 uM L-arginine. Also included were 100 ...More data for this Ligand-Target Pair
In DepthDetails
ArticlePubMedPDB3D3D Structure (crystal)
TargetNitric oxide synthase, brain(Rat)
Northwestern University

Curated by ChEMBL
LigandPNGBDBM152712(4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...)
Affinity DataKi:  17nMAssay Description:Enzyme inhibition was evaluated by measuring NO production with the hemoglobin capture assay, which was performed with purified NOSs in 96-well plate...More data for this Ligand-Target Pair
In DepthDetails
US Patent
PDB3D3D Structure (crystal)
TargetNitric oxide synthase, endothelial(Rat)
Northwestern University

US Patent
LigandPNGBDBM152712(4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...)
Affinity DataKi:  17nMAssay Description:Enzyme inhibition was evaluated by measuring NO production with the hemoglobin capture assay, which was performed with purified NOSs in 96-well plate...More data for this Ligand-Target Pair
In DepthDetails
US Patent
PDB3D3D Structure (crystal)
TargetNitric oxide synthase, brain(Rat)
Northwestern University

Curated by ChEMBL
LigandPNGBDBM152712(4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...)
Affinity DataKi:  17nMAssay Description:The NOSs isoform assays involved subjecting 3-8 to an oxyhemoglobin NO capture assay using a Biotek Gen5™ microplate reader. IC50 values for each com...More data for this Ligand-Target Pair
In DepthDetails
US Patent
PDB3D3D Structure (crystal)
TargetNitric oxide synthase, brain(Human)
Northwestern University

US Patent
LigandPNGBDBM152712(4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...)
Affinity DataKi:  59nMAssay Description:The NOSs isoform assays involved subjecting 3-8 to an oxyhemoglobin NO capture assay using a Biotek Gen5™ microplate reader. IC50 values for each com...More data for this Ligand-Target Pair
In DepthDetails
US Patent
PDB3D3D Structure (crystal)
TargetNitric oxide synthase, brain(Human)
Northwestern University

US Patent
LigandPNGBDBM152712(4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...)
Affinity DataKi:  59nMAssay Description:Enzyme inhibition was evaluated by measuring NO production with the hemoglobin capture assay, which was performed with purified NOSs in 96-well plate...More data for this Ligand-Target Pair
In DepthDetails
US Patent
PDB3D3D Structure (crystal)
TargetNitric oxide synthase, brain(Human)
Northwestern University

US Patent
LigandPNGBDBM152712(4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...)
Affinity DataKi:  59nMAssay Description:Enzyme inhibition was evaluated by measuring NO production with the hemoglobin capture assay, which was performed with purified NOSs in 96-well plate...More data for this Ligand-Target Pair
In DepthDetails
US Patent
PDB3D3D Structure (crystal)
TargetNitric oxide synthase, brain(Human)
Northwestern University

US Patent
LigandPNGBDBM152712(4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...)
Affinity DataKi:  59nMAssay Description:Inhibition of human recombinant nNOS expressed in Escherichia coli by oxyhemoglobin NO assayMore data for this Ligand-Target Pair
In DepthDetails
ArticlePubMedPDB3D3D Structure (crystal)
LigandPNGBDBM152712(4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...)
Affinity DataKi:  117nM ΔG°:  -9.83kcal/molepH: 7.4 T: 37°CAssay Description:The assay was performed at 37 °C in HEPES buffer (100 mM, with 10% glycerol, pH 7.4) in the presence of 10 uM L-arginine. Also included were 100 ...More data for this Ligand-Target Pair
In DepthDetails
ArticlePubMedPDB3D3D Structure (crystal)
TargetNitric oxide synthase, brain [D597N](Rat)
University of California Irvine

LigandPNGBDBM152712(4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...)
Affinity DataKi:  139nM ΔG°:  -9.72kcal/molepH: 7.4 T: 37°CAssay Description:The assay was performed at 37 °C in HEPES buffer (100 mM, with 10% glycerol, pH 7.4) in the presence of 10 uM L-arginine. Also included were 100 ...More data for this Ligand-Target Pair
In DepthDetails
ArticlePubMedPDB3D3D Structure (crystal)
TargetNitric oxide synthase, inducible(Mouse)
Northwestern University

Curated by ChEMBL
LigandPNGBDBM152712(4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...)
Affinity DataKi:  2.15E+3nMAssay Description:Inhibition of mouse recombinant iNOS expressed in Escherichia coli by oxyhemoglobin NO assayMore data for this Ligand-Target Pair
In DepthDetails
ArticlePubMed
TargetNitric oxide synthase, inducible(Mouse)
Northwestern University

Curated by ChEMBL
LigandPNGBDBM152712(4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...)
Affinity DataKi:  2.15E+3nMAssay Description:Enzyme inhibition was evaluated by measuring NO production with the hemoglobin capture assay, which was performed with purified NOSs in 96-well plate...More data for this Ligand-Target Pair
In DepthDetails
US Patent

TargetNitric oxide synthase, inducible(Human)
Northwestern University

US Patent
LigandPNGBDBM152712(4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...)
Affinity DataKi:  2.15E+3nMAssay Description:The NOSs isoform assays involved subjecting 3-8 to an oxyhemoglobin NO capture assay using a Biotek Gen5™ microplate reader. IC50 values for each com...More data for this Ligand-Target Pair
In DepthDetails
US Patent

TargetNitric oxide synthase, endothelial(Human)
Northwestern University

US Patent
LigandPNGBDBM152712(4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...)
Affinity DataKi:  5.01E+3nMAssay Description:Enzyme inhibition was evaluated by measuring NO production with the hemoglobin capture assay, which was performed with purified NOSs in 96-well plate...More data for this Ligand-Target Pair
In DepthDetails
US Patent
PDB3D3D Structure (crystal)
TargetNitric oxide synthase, endothelial(Bovine)
Northwestern University

Curated by ChEMBL
LigandPNGBDBM152712(4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...)
Affinity DataKi:  1.29E+4nMAssay Description:Inhibition of bovine recombinant eNOS expressed in Escherichia coli by oxyhemoglobin NO assayMore data for this Ligand-Target Pair
In DepthDetails
ArticlePubMedPDB3D3D Structure (crystal)
TargetNitric oxide synthase, endothelial(Human)
Northwestern University

US Patent
LigandPNGBDBM152712(4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...)
Affinity DataKi:  1.29E+4nMAssay Description:The NOSs isoform assays involved subjecting 3-8 to an oxyhemoglobin NO capture assay using a Biotek Gen5™ microplate reader. IC50 values for each com...More data for this Ligand-Target Pair
In DepthDetails
US Patent
PDB3D3D Structure (crystal)
TargetNitric oxide synthase, endothelial(Bovine)
Northwestern University

Curated by ChEMBL
LigandPNGBDBM152712(4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...)
Affinity DataKi:  1.29E+4nMAssay Description:Enzyme inhibition was evaluated by measuring NO production with the hemoglobin capture assay, which was performed with purified NOSs in 96-well plate...More data for this Ligand-Target Pair
In DepthDetails
US Patent
PDB3D3D Structure (crystal)
TargetNitric oxide synthase oxygenase(Bacillus subtilis (strain 168))
University of California Irvine

LigandPNGBDBM152712(4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...)
Affinity DataKd:  5.76E+4nMAssay Description:In short, the difference between the imidazole-bound low-spin peak at 430 nm and the inhibitorbound high-spin peak at 395 nm was measured as a functi...More data for this Ligand-Target Pair
In DepthDetails
ArticlePubMedPDB3D3D Structure (crystal)