BindingDB PrimarySearch

BDBM18041 N-[2-({2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl]pyrimidin-4-yl}amino)ethyl]naphthalene-2-sulfonamide::diaminopyrimidine renin inhibitor compound, 11

SMILES: CCc1nc(N)nc(NCCNS(=O)(=O)c2ccc3ccccc3c2)c1-c1ccc2OC(C)(C)C(=O)N(CCCOC)c2c1

InChI Key: InChIKey=RRWBDAPAGFVYPT-UHFFFAOYSA-N

Data: 3 IC50 1 Kd 1 ITC

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 18041
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Renin (Homo sapiens (Human))	BDBM18041 (N-[2-({2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	7.4	22
Pfizer					Assay Description The renin assay utilized a tandem Green Flourescent Protein (tGFP) substrate that was hydrolyzed by human rennin. The tGFP substrate contained a nine...				Anal Biochem 360: 30-40 (2007) Article DOI: 10.1016/j.ab.2006.10.017 BindingDB Entry DOI: 10.7270/Q22N50HD
Pfizer					More data for this Ligand-Target Pair				3D Structure (crystal)
Renin (Homo sapiens (Human))	BDBM18041 (N-[2-({2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
Gyeongsang National University (GNU) Curated by ChEMBL					Assay Description Inhibition of human renin				Eur J Med Chem 46: 2469-76 (2011) Article DOI: 10.1016/j.ejmech.2011.03.035 BindingDB Entry DOI: 10.7270/Q2GM87NM
Gyeongsang National University (GNU) Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Renin (Homo sapiens (Human))	BDBM18041 (N-[2-({2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	79	n/a	n/a	n/a	n/a	n/a
Novartis Pharmaceuticals Corp Curated by ChEMBL					Assay Description Binding affinity to human recombinant renin by isothermal titration calorimetry				J Med Chem 53: 7490-520 (2010) Article DOI: 10.1021/jm901885s BindingDB Entry DOI: 10.7270/Q2S75GKG
Novartis Pharmaceuticals Corp Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Renin (Homo sapiens (Human))	BDBM18041 (N-[2-({2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Pharmaceuticals Corp Curated by ChEMBL					Assay Description Inhibition of human recombinant renin in buffer				J Med Chem 53: 7490-520 (2010) Article DOI: 10.1021/jm901885s BindingDB Entry DOI: 10.7270/Q2S75GKG
Novartis Pharmaceuticals Corp Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 18041
Cell (A)	Syringe (B)	Cell Links	Syringe Links	Cell + Syr Links	ΔG° kcal/mole	-TΔS° kcal/mole	ΔH° kcal/mole	log K	pH	Temp °C
BDBM18041 (N-[2-({2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-...)	Renin (Homo sapiens (Human))	MMDB PC cid PC sid PDB	DrugBank GoogleScholar KEGG PDB		-9.76	-0.432	-9.33	6.10	7	28
	Pfizer	MMDB PC cid PC sid PDB	DrugBank GoogleScholar KEGG PDB		Anal Biochem 360: 30-40 (2007)