BDBM17974 (2R)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one::1,4-benzoxazin-3-one, 11::diaminopyrimidine renin inhibitor compound, 5

SMILES: CCc1nc(N)nc(N)c1-c1ccc2O[C@H](C)C(=O)N(CCCOC)c2c1

InChI Key: InChIKey=BIRFZNWWCAWOJS-LLVKDONJSA-N

Data: 3 IC50  1 ITC

PDB links: 3 PDB IDs contain this monomer as substructures. 3 PDB IDs contain inhibitors having a similarity of 90% to 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 3 hits for monomerid = 17974   

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
Renin (Homo sapiens (Human))	BDBM17974 ((2R)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-me...) Show SMILES CCc1nc(N)nc(N)c1-c1ccc2O[C@H](C)C(=O)N(CCCOC)c2c1 |r| Show InChI InChI=1S/C19H25N5O3/c1-4-13-16(17(20)23-19(21)22-13)12-6-7-15-14(10-12)24(8-5-9-26-3)18(25)11(2)27-15/h6-7,10-11H,4-5,8-9H2,1-3H3,(H4,20,21,22,23)/t11-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	132	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
					More data for this Ligand-Target Pair				3D Structure (docked)
Renin (Homo sapiens (Human))	BDBM17974 ((2R)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-me...) Show SMILES CCc1nc(N)nc(N)c1-c1ccc2O[C@H](C)C(=O)N(CCCOC)c2c1 |r| Show InChI InChI=1S/C19H25N5O3/c1-4-13-16(17(20)23-19(21)22-13)12-6-7-15-14(10-12)24(8-5-9-26-3)18(25)11(2)27-15/h6-7,10-11H,4-5,8-9H2,1-3H3,(H4,20,21,22,23)/t11-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	132	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of renin (unknown origin)				Bioorg Med Chem Lett 23: 5992-6000 (2013) Article DOI: 10.1016/j.bmcl.2013.08.030 BindingDB Entry DOI: 10.7270/Q21C1ZB5
					More data for this Ligand-Target Pair				3D Structure (docked)
Renin (Homo sapiens (Human))	BDBM17974 ((2R)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-me...) Show SMILES CCc1nc(N)nc(N)c1-c1ccc2O[C@H](C)C(=O)N(CCCOC)c2c1 |r| Show InChI InChI=1S/C19H25N5O3/c1-4-13-16(17(20)23-19(21)22-13)12-6-7-15-14(10-12)24(8-5-9-26-3)18(25)11(2)27-15/h6-7,10-11H,4-5,8-9H2,1-3H3,(H4,20,21,22,23)/t11-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	125	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...				Bioorg Med Chem 15: 5912-49 (2007) Article DOI: 10.1016/j.bmc.2007.05.069 BindingDB Entry DOI: 10.7270/Q2FX77QX
					More data for this Ligand-Target Pair				3D Structure (docked)

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 17974

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
BDBM17974 ((2R)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-me...)	Renin (Homo sapiens (Human))	PC cid PC sid	DrugBank GoogleScholar KEGG PDB		-9.27	4.01	-13.3	6.75	7	28
	Pfizer				Anal Biochem 360: 30-40 (2007)