BDBM50341682 6,6'-(2,2'-(Pyridine-3,5-diyl)bis(ethane-2,1-diyl))bis(4methylpyridin-2-amine)::6,6'-(pyridine-3,5-diyldiethane-2,1-diyl)bis(4-methylpyridin-2-amine)::CHEMBL1615288::NOS Inhibitor, 3j::US10759791, Compound 2a::US9951014, Name 2a

SMILES: Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1

InChI Key: InChIKey=KZHFSPGMRFCRCE-UHFFFAOYSA-N

Data: 12 KI  1 IC50  1 Kd

PDB links: 9 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 14 hits for monomerid = 50341682   

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))	BDBM50341682 (6,6'-(2,2'-(Pyridine-3,5-diyl)bis(ethane-2,1-diyl)...) Show SMILES Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1 Show InChI InChI=1S/C21H25N5/c1-14-7-18(25-20(22)9-14)5-3-16-11-17(13-24-12-16)4-6-19-8-15(2)10-21(23)26-19/h7-13H,3-6H2,1-2H3,(H2,22,25)(H2,23,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	25	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 UV-vis spectrometric analysis				J Med Chem 54: 2039-48 (2011) Article DOI: 10.1021/jm101071n BindingDB Entry DOI: 10.7270/Q2571CB0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric-oxide synthase, brain (Rattus norvegicus (rat))	BDBM50341682 (6,6'-(2,2'-(Pyridine-3,5-diyl)bis(ethane-2,1-diyl)...) Show SMILES Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1 Show InChI InChI=1S/C21H25N5/c1-14-7-18(25-20(22)9-14)5-3-16-11-17(13-24-12-16)4-6-19-8-15(2)10-21(23)26-19/h7-13H,3-6H2,1-2H3,(H2,22,25)(H2,23,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB US Patent	25	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))	BDBM50341682 (6,6'-(2,2'-(Pyridine-3,5-diyl)bis(ethane-2,1-diyl)...) Show SMILES Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1 Show InChI InChI=1S/C21H25N5/c1-14-7-18(25-20(22)9-14)5-3-16-11-17(13-24-12-16)4-6-19-8-15(2)10-21(23)26-19/h7-13H,3-6H2,1-2H3,(H2,22,25)(H2,23,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB US Patent	25	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))	BDBM50341682 (6,6'-(2,2'-(Pyridine-3,5-diyl)bis(ethane-2,1-diyl)...) Show SMILES Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1 Show InChI InChI=1S/C21H25N5/c1-14-7-18(25-20(22)9-14)5-3-16-11-17(13-24-12-16)4-6-19-8-15(2)10-21(23)26-19/h7-13H,3-6H2,1-2H3,(H2,22,25)(H2,23,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California, Irvine					Assay Description Inhibition assay using nitric oxide synthases.				Biochemistry 49: 10803-10 (2010) Article DOI: 10.1021/bi1013479 BindingDB Entry DOI: 10.7270/Q2KS6Q51
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric Oxide Synthase, inducible (Mus musculus (mouse))	BDBM50341682 (6,6'-(2,2'-(Pyridine-3,5-diyl)bis(ethane-2,1-diyl)...) Show SMILES Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1 Show InChI InChI=1S/C21H25N5/c1-14-7-18(25-20(22)9-14)5-3-16-11-17(13-24-12-16)4-6-19-8-15(2)10-21(23)26-19/h7-13H,3-6H2,1-2H3,(H2,22,25)(H2,23,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1.45E+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 macrophage recombinant iNOS expressed in Escherichia coli by UV-vis spectrometric analysis				J Med Chem 54: 2039-48 (2011) Article DOI: 10.1021/jm101071n BindingDB Entry DOI: 10.7270/Q2571CB0
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Mus musculus (mouse))	BDBM50341682 (6,6'-(2,2'-(Pyridine-3,5-diyl)bis(ethane-2,1-diyl)...) Show SMILES Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1 Show InChI InChI=1S/C21H25N5/c1-14-7-18(25-20(22)9-14)5-3-16-11-17(13-24-12-16)4-6-19-8-15(2)10-21(23)26-19/h7-13H,3-6H2,1-2H3,(H2,22,25)(H2,23,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	US Patent	1.45E+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))	BDBM50341682 (6,6'-(2,2'-(Pyridine-3,5-diyl)bis(ethane-2,1-diyl)...) Show SMILES Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1 Show InChI InChI=1S/C21H25N5/c1-14-7-18(25-20(22)9-14)5-3-16-11-17(13-24-12-16)4-6-19-8-15(2)10-21(23)26-19/h7-13H,3-6H2,1-2H3,(H2,22,25)(H2,23,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1.45E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California, Irvine					Assay Description Inhibition assay using nitric oxide synthases.				Biochemistry 49: 10803-10 (2010) Article DOI: 10.1021/bi1013479 BindingDB Entry DOI: 10.7270/Q2KS6Q51
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50341682 (6,6'-(2,2'-(Pyridine-3,5-diyl)bis(ethane-2,1-diyl)...) Show SMILES Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1 Show InChI InChI=1S/C21H25N5/c1-14-7-18(25-20(22)9-14)5-3-16-11-17(13-24-12-16)4-6-19-8-15(2)10-21(23)26-19/h7-13H,3-6H2,1-2H3,(H2,22,25)(H2,23,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	US Patent	1.45E+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))	BDBM50341682 (6,6'-(2,2'-(Pyridine-3,5-diyl)bis(ethane-2,1-diyl)...) Show SMILES Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1 Show InChI InChI=1S/C21H25N5/c1-14-7-18(25-20(22)9-14)5-3-16-11-17(13-24-12-16)4-6-19-8-15(2)10-21(23)26-19/h7-13H,3-6H2,1-2H3,(H2,22,25)(H2,23,26)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	2.68E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California, Irvine					Assay Description Inhibition assay using nitric oxide synthases.				Biochemistry 49: 10803-10 (2010) Article DOI: 10.1021/bi1013479 BindingDB Entry DOI: 10.7270/Q2KS6Q51
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, endothelial (Homo sapiens (Human))	BDBM50341682 (6,6'-(2,2'-(Pyridine-3,5-diyl)bis(ethane-2,1-diyl)...) Show SMILES Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1 Show InChI InChI=1S/C21H25N5/c1-14-7-18(25-20(22)9-14)5-3-16-11-17(13-24-12-16)4-6-19-8-15(2)10-21(23)26-19/h7-13H,3-6H2,1-2H3,(H2,22,25)(H2,23,26)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB US Patent	2.68E+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				3D Structure (crystal)
Nitric-oxide synthase, endothelial (Bos taurus (bovine))	BDBM50341682 (6,6'-(2,2'-(Pyridine-3,5-diyl)bis(ethane-2,1-diyl)...) Show SMILES Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1 Show InChI InChI=1S/C21H25N5/c1-14-7-18(25-20(22)9-14)5-3-16-11-17(13-24-12-16)4-6-19-8-15(2)10-21(23)26-19/h7-13H,3-6H2,1-2H3,(H2,22,25)(H2,23,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB US Patent	2.68E+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))	BDBM50341682 (6,6'-(2,2'-(Pyridine-3,5-diyl)bis(ethane-2,1-diyl)...) Show SMILES Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1 Show InChI InChI=1S/C21H25N5/c1-14-7-18(25-20(22)9-14)5-3-16-11-17(13-24-12-16)4-6-19-8-15(2)10-21(23)26-19/h7-13H,3-6H2,1-2H3,(H2,22,25)(H2,23,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	2.68E+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 bovine recombinant eNOS expressed in Escherichia coli by UV-vis spectrometric analysis				J Med Chem 54: 2039-48 (2011) Article DOI: 10.1021/jm101071n BindingDB Entry DOI: 10.7270/Q2571CB0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase (bsNOS) (Bacillus subtilis (Firmicutes))	BDBM50341682 (6,6'-(2,2'-(Pyridine-3,5-diyl)bis(ethane-2,1-diyl)...) Show SMILES Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1 Show InChI InChI=1S/C21H25N5/c1-14-7-18(25-20(22)9-14)5-3-16-11-17(13-24-12-16)4-6-19-8-15(2)10-21(23)26-19/h7-13H,3-6H2,1-2H3,(H2,22,25)(H2,23,26)	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	2.68E+3	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)
Nitric oxide synthase, brain (Homo sapiens (Human))	BDBM50341682 (6,6'-(2,2'-(Pyridine-3,5-diyl)bis(ethane-2,1-diyl)...) Show SMILES Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1 Show InChI InChI=1S/C21H25N5/c1-14-7-18(25-20(22)9-14)5-3-16-11-17(13-24-12-16)4-6-19-8-15(2)10-21(23)26-19/h7-13H,3-6H2,1-2H3,(H2,22,25)(H2,23,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University Curated by ChEMBL					Assay Description Inhibition of nNOS expressed in human 293T cells assessed as nitrite formation after 8 hrs by Griess reaction				J Med Chem 54: 2039-48 (2011) Article DOI: 10.1021/jm101071n BindingDB Entry DOI: 10.7270/Q2571CB0
					More data for this Ligand-Target Pair				3D Structure (crystal)