BDBM50438639 CHEMBL2414437::US9732037, Compound 5

SMILES Cc1cc(N)nc(COc2cncc(CNCCc3cccc(F)c3)c2)c1

InChI Key InChIKey=IGLNPZZNPBQOMM-UHFFFAOYSA-N

Data  6 KI  1 Kd

PDB links: 3 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50438639   

TargetNitric oxide synthase, brain(Rat)
Northwestern University

Curated by ChEMBL
LigandPNGBDBM50438639(CHEMBL2414437 | US9732037, Compound 5)
Affinity DataKi:  140nMAssay Description:Inhibition of recombinant rat nNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide measured up to 6...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

TargetNitric oxide synthase, brain(Human)
Northwestern University

US Patent
LigandPNGBDBM50438639(CHEMBL2414437 | US9732037, Compound 5)
Affinity DataKi:  140nMAssay Description:NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expre...More data for this Ligand-Target Pair
In DepthDetails US Patent
PDB3D3D Structure (crystal)

TargetNitric oxide synthase, inducible(Mouse)
Northwestern University

Curated by ChEMBL
LigandPNGBDBM50438639(CHEMBL2414437 | US9732037, Compound 5)
Affinity DataKi:  2.86E+3nMAssay Description:Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide mea...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetNitric oxide synthase, inducible(Human)
Northwestern University

US Patent
LigandPNGBDBM50438639(CHEMBL2414437 | US9732037, Compound 5)
Affinity DataKi:  2.86E+3nMAssay Description:NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expre...More data for this Ligand-Target Pair
In DepthDetails US Patent


TargetNitric oxide synthase, endothelial(Human)
Northwestern University

US Patent
LigandPNGBDBM50438639(CHEMBL2414437 | US9732037, Compound 5)
Affinity DataKi:  7.11E+3nMAssay Description:NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expre...More data for this Ligand-Target Pair
In DepthDetails US Patent
PDB3D3D Structure (crystal)

TargetNitric oxide synthase, endothelial(Bovine)
Northwestern University

Curated by ChEMBL
LigandPNGBDBM50438639(CHEMBL2414437 | US9732037, Compound 5)
Affinity DataKi:  1.04E+4nMAssay Description:Inhibition of recombinant bovine eNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide measured up t...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

TargetNitric oxide synthase oxygenase(Bacillus subtilis (strain 168))
University of California Irvine

LigandPNGBDBM50438639(CHEMBL2414437 | US9732037, Compound 5)
Affinity DataKd:  2.37E+5nMAssay 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)