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
Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Nitric-oxide synthase, brain (Rattus norvegicus (rat)) | BDBM152712 (4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | PC cid PC sid PDB UniChem Similars | PDB PubMed | 17 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Northwestern University Curated by ChEMBL | Assay Description Inhibition of rat recombinant nNOS expressed in Escherichia coli by oxyhemoglobin NO assay | J Med Chem 58: 5548-60 (2015) BindingDB Entry DOI: 10.7270/Q2319XN0 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Nitric-oxide synthase, brain (Rattus norvegicus (rat)) | BDBM152712 (4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | PC cid PC sid PDB UniChem Similars | PDB Article PubMed | 17 | -11.0 | n/a | n/a | n/a | n/a | n/a | 7.4 | 37 |
University of California , Irvine | Assay 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 ... | Biochemistry 55: 3702-7 (2016) Article DOI: 10.1021/acs.biochem.6b00261 BindingDB Entry DOI: 10.7270/Q2WW7GFX | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Nitric-oxide synthase, brain (Rattus norvegicus (rat)) | BDBM152712 (4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | PC cid PC sid PDB UniChem Similars | PDB US Patent | 17 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Northwestern University US Patent | Assay Description Enzyme inhibition was evaluated by measuring NO production with the hemoglobin capture assay, which was performed with purified NOSs in 96-well plate... | US Patent US10759791 (2020) | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Nitric oxide synthase, endothelial (Rattus norvegicus) | BDBM152712 (4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | PC cid PC sid PDB UniChem Similars | PDB US Patent | 17 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Northwestern University US Patent | Assay Description Enzyme inhibition was evaluated by measuring NO production with the hemoglobin capture assay, which was performed with purified NOSs in 96-well plate... | US Patent US10759791 (2020) | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Nitric-oxide synthase, brain (Rattus norvegicus (rat)) | BDBM152712 (4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | PC cid PC sid PDB UniChem Similars | PDB US Patent | 17 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Astex | Assay 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... | J Med Chem 52: 379-88 (2009) BindingDB Entry DOI: 10.7270/Q21N83G1 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Nitric oxide synthase, brain (Homo sapiens (Human)) | BDBM152712 (4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid PDB UniChem Similars | PDB US Patent | 59 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Astex | Assay 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... | J Med Chem 52: 379-88 (2009) BindingDB Entry DOI: 10.7270/Q21N83G1 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Nitric oxide synthase, brain (Homo sapiens (Human)) | BDBM152712 (4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid PDB UniChem Similars | PDB US Patent | 59 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Northwestern University US Patent | Assay Description Enzyme inhibition was evaluated by measuring NO production with the hemoglobin capture assay, which was performed with purified NOSs in 96-well plate... | US Patent US10759791 (2020) | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Nitric oxide synthase, brain (Homo sapiens (Human)) | BDBM152712 (4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid PDB UniChem Similars | PDB US Patent | 59 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Northwestern University US Patent | Assay Description Enzyme inhibition was evaluated by measuring NO production with the hemoglobin capture assay, which was performed with purified NOSs in 96-well plate... | US Patent US10759791 (2020) | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Nitric oxide synthase, brain (Homo sapiens (Human)) | BDBM152712 (4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid PDB UniChem Similars | PDB PubMed | 59 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Northwestern University Curated by ChEMBL | Assay Description Inhibition of human recombinant nNOS expressed in Escherichia coli by oxyhemoglobin NO assay | J Med Chem 58: 5548-60 (2015) BindingDB Entry DOI: 10.7270/Q2319XN0 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Nitric oxide synthase mutant (nNOS M336V/D597N) (Rattus norvegicus (rats)) | BDBM152712 (4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...) | PDB MMDB B.MOAD GoogleScholar AffyNet | PC cid PC sid PDB UniChem Similars | PDB Article PubMed | 117 | -9.83 | n/a | n/a | n/a | n/a | n/a | 7.4 | 37 |
University of California , Irvine | Assay 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 ... | Biochemistry 55: 3702-7 (2016) Article DOI: 10.1021/acs.biochem.6b00261 BindingDB Entry DOI: 10.7270/Q2WW7GFX | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Nitric Oxide Synthase, brain Mutant (D597N) (Rattus norvegicus (rat)) | BDBM152712 (4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...) | PDB MMDB B.MOAD GoogleScholar AffyNet | PC cid PC sid PDB UniChem Similars | PDB Article PubMed | 139 | -9.72 | n/a | n/a | n/a | n/a | n/a | 7.4 | 37 |
University of California , Irvine | Assay 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 ... | Biochemistry 55: 3702-7 (2016) Article DOI: 10.1021/acs.biochem.6b00261 BindingDB Entry DOI: 10.7270/Q2WW7GFX | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Nitric Oxide Synthase, inducible (Mus musculus (mouse)) | BDBM152712 (4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | PC cid PC sid PDB UniChem Similars | PubMed | 2.15E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Northwestern University Curated by ChEMBL | Assay Description Inhibition of mouse recombinant iNOS expressed in Escherichia coli by oxyhemoglobin NO assay | J Med Chem 58: 5548-60 (2015) BindingDB Entry DOI: 10.7270/Q2319XN0 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Nitric oxide synthase, inducible (Mus musculus (mouse)) | BDBM152712 (4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | PC cid PC sid PDB UniChem Similars | US Patent | 2.15E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Northwestern University US Patent | Assay Description Enzyme inhibition was evaluated by measuring NO production with the hemoglobin capture assay, which was performed with purified NOSs in 96-well plate... | US Patent US10759791 (2020) | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Nitric oxide synthase, inducible (Homo sapiens (Human)) | BDBM152712 (4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid PDB UniChem Similars | US Patent | 2.15E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Astex | Assay 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... | J Med Chem 52: 379-88 (2009) BindingDB Entry DOI: 10.7270/Q21N83G1 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Nitric oxide synthase, endothelial (Homo sapiens (Human)) | BDBM152712 (4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | PC cid PC sid PDB UniChem Similars | PDB US Patent | 5.01E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Northwestern University US Patent | Assay Description Enzyme inhibition was evaluated by measuring NO production with the hemoglobin capture assay, which was performed with purified NOSs in 96-well plate... | US Patent US10759791 (2020) | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Nitric Oxide Synthase, endothelial (Bos taurus (bovine)) | BDBM152712 (4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | PC cid PC sid PDB UniChem Similars | PDB PubMed | 1.29E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Northwestern University Curated by ChEMBL | Assay Description Inhibition of bovine recombinant eNOS expressed in Escherichia coli by oxyhemoglobin NO assay | J Med Chem 58: 5548-60 (2015) BindingDB Entry DOI: 10.7270/Q2319XN0 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Nitric oxide synthase, endothelial (Homo sapiens (Human)) | BDBM152712 (4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | PC cid PC sid PDB UniChem Similars | PDB US Patent | 1.29E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Astex | Assay 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... | J Med Chem 52: 379-88 (2009) BindingDB Entry DOI: 10.7270/Q21N83G1 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Nitric-oxide synthase, endothelial (Bos taurus (bovine)) | BDBM152712 (4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | PC cid PC sid PDB UniChem Similars | PDB US Patent | 1.29E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Northwestern University US Patent | Assay Description Enzyme inhibition was evaluated by measuring NO production with the hemoglobin capture assay, which was performed with purified NOSs in 96-well plate... | US Patent US10759791 (2020) | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Nitric oxide synthase (bsNOS) (Bacillus subtilis (Firmicutes)) | BDBM152712 (4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...) | PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet | PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | n/a | 5.76E+4 | n/a | n/a | n/a | n/a | n/a |
University of California, Irvine | Assay 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... | Biochemistry 54: 4075-82 (2015) Article DOI: 10.1021/acs.biochem.5b00431 BindingDB Entry DOI: 10.7270/Q2Q23Z0J | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) |