BDBM152711 4-methyl-6-[2-(3-{methyl[2-(methylamino)ethyl]amino}phenyl)ethyl]pyridin-2-amine (13)::US9951014, Name 10a

SMILES: CNCCN(C)c1cccc(CCc2cc(C)cc(N)n2)c1

InChI Key: InChIKey=MIKRWQRFDGLBCF-UHFFFAOYSA-N

Data: 8 KI  1 Kd

PDB links: 3 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 152711   

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 (Homo sapiens (Human))	BDBM152711 (4-methyl-6-[2-(3-{methyl[2-(methylamino)ethyl]amin...) Show SMILES CNCCN(C)c1cccc(CCc2cc(C)cc(N)n2)c1 Show InChI InChI=1S/C18H26N4/c1-14-11-16(21-18(19)12-14)8-7-15-5-4-6-17(13-15)22(3)10-9-20-2/h4-6,11-13,20H,7-10H2,1-3H3,(H2,19,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB PubMed	98	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, brain (Homo sapiens (Human))	BDBM152711 (4-methyl-6-[2-(3-{methyl[2-(methylamino)ethyl]amin...) Show SMILES CNCCN(C)c1cccc(CCc2cc(C)cc(N)n2)c1 Show InChI InChI=1S/C18H26N4/c1-14-11-16(21-18(19)12-14)8-7-15-5-4-6-17(13-15)22(3)10-9-20-2/h4-6,11-13,20H,7-10H2,1-3H3,(H2,19,21)	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	98	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 (Rattus norvegicus (rat))	BDBM152711 (4-methyl-6-[2-(3-{methyl[2-(methylamino)ethyl]amin...) Show SMILES CNCCN(C)c1cccc(CCc2cc(C)cc(N)n2)c1 Show InChI InChI=1S/C18H26N4/c1-14-11-16(21-18(19)12-14)8-7-15-5-4-6-17(13-15)22(3)10-9-20-2/h4-6,11-13,20H,7-10H2,1-3H3,(H2,19,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB PubMed	130	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))	BDBM152711 (4-methyl-6-[2-(3-{methyl[2-(methylamino)ethyl]amin...) Show SMILES CNCCN(C)c1cccc(CCc2cc(C)cc(N)n2)c1 Show InChI InChI=1S/C18H26N4/c1-14-11-16(21-18(19)12-14)8-7-15-5-4-6-17(13-15)22(3)10-9-20-2/h4-6,11-13,20H,7-10H2,1-3H3,(H2,19,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB US Patent	130	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, inducible (Homo sapiens (Human))	BDBM152711 (4-methyl-6-[2-(3-{methyl[2-(methylamino)ethyl]amin...) Show SMILES CNCCN(C)c1cccc(CCc2cc(C)cc(N)n2)c1 Show InChI InChI=1S/C18H26N4/c1-14-11-16(21-18(19)12-14)8-7-15-5-4-6-17(13-15)22(3)10-9-20-2/h4-6,11-13,20H,7-10H2,1-3H3,(H2,19,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	US Patent	5.34E+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, inducible (Mus musculus (mouse))	BDBM152711 (4-methyl-6-[2-(3-{methyl[2-(methylamino)ethyl]amin...) Show SMILES CNCCN(C)c1cccc(CCc2cc(C)cc(N)n2)c1 Show InChI InChI=1S/C18H26N4/c1-14-11-16(21-18(19)12-14)8-7-15-5-4-6-17(13-15)22(3)10-9-20-2/h4-6,11-13,20H,7-10H2,1-3H3,(H2,19,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PubMed	5.34E+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, endothelial (Bos taurus (bovine))	BDBM152711 (4-methyl-6-[2-(3-{methyl[2-(methylamino)ethyl]amin...) Show SMILES CNCCN(C)c1cccc(CCc2cc(C)cc(N)n2)c1 Show InChI InChI=1S/C18H26N4/c1-14-11-16(21-18(19)12-14)8-7-15-5-4-6-17(13-15)22(3)10-9-20-2/h4-6,11-13,20H,7-10H2,1-3H3,(H2,19,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB PubMed	2.02E+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))	BDBM152711 (4-methyl-6-[2-(3-{methyl[2-(methylamino)ethyl]amin...) Show SMILES CNCCN(C)c1cccc(CCc2cc(C)cc(N)n2)c1 Show InChI InChI=1S/C18H26N4/c1-14-11-16(21-18(19)12-14)8-7-15-5-4-6-17(13-15)22(3)10-9-20-2/h4-6,11-13,20H,7-10H2,1-3H3,(H2,19,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB US Patent	2.02E+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 (bsNOS) (Bacillus subtilis (Firmicutes))	BDBM152711 (4-methyl-6-[2-(3-{methyl[2-(methylamino)ethyl]amin...) Show SMILES CNCCN(C)c1cccc(CCc2cc(C)cc(N)n2)c1 Show InChI InChI=1S/C18H26N4/c1-14-11-16(21-18(19)12-14)8-7-15-5-4-6-17(13-15)22(3)10-9-20-2/h4-6,11-13,20H,7-10H2,1-3H3,(H2,19,21)	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	5.05E+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)