BDBM50180873 CHEMBL3819582::US10759791, Compound 14e

SMILES: COCCCNc1cncc(CCc2cc(C)cc(N)n2)c1

InChI Key: InChIKey=DFYOVMPZILDHIP-UHFFFAOYSA-N

Data: 4 KI

PDB links: 1 PDB ID matches 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 4 hits for monomerid = 50180873   

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))	BDBM50180873 (CHEMBL3819582 | US10759791, Compound 14e) Show SMILES COCCCNc1cncc(CCc2cc(C)cc(N)n2)c1 Show InChI InChI=1S/C17H24N4O/c1-13-8-15(21-17(18)9-13)5-4-14-10-16(12-19-11-14)20-6-3-7-22-2/h8-12,20H,3-7H2,1-2H3,(H2,18,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	558	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 using L-arginine as substrate assessed as reduction in NO production measured for 6 ...				J Med Chem 59: 4913-25 (2016) BindingDB Entry DOI: 10.7270/Q2J38VHQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric-oxide synthase, brain (Rattus norvegicus (rat))	BDBM50180873 (CHEMBL3819582 | US10759791, Compound 14e) Show SMILES COCCCNc1cncc(CCc2cc(C)cc(N)n2)c1 Show InChI InChI=1S/C17H24N4O/c1-13-8-15(21-17(18)9-13)5-4-14-10-16(12-19-11-14)20-6-3-7-22-2/h8-12,20H,3-7H2,1-2H3,(H2,18,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB US Patent	558	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, inducible (Mus musculus (mouse))	BDBM50180873 (CHEMBL3819582 | US10759791, Compound 14e) Show SMILES COCCCNc1cncc(CCc2cc(C)cc(N)n2)c1 Show InChI InChI=1S/C17H24N4O/c1-13-8-15(21-17(18)9-13)5-4-14-10-16(12-19-11-14)20-6-3-7-22-2/h8-12,20H,3-7H2,1-2H3,(H2,18,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	US Patent	7.05E+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 (Mus musculus (mouse))	BDBM50180873 (CHEMBL3819582 | US10759791, Compound 14e) Show SMILES COCCCNc1cncc(CCc2cc(C)cc(N)n2)c1 Show InChI InChI=1S/C17H24N4O/c1-13-8-15(21-17(18)9-13)5-4-14-10-16(12-19-11-14)20-6-3-7-22-2/h8-12,20H,3-7H2,1-2H3,(H2,18,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	7.05E+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 recombinant mouse macrophage iNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production me...				J Med Chem 59: 4913-25 (2016) BindingDB Entry DOI: 10.7270/Q2J38VHQ
					More data for this Ligand-Target Pair