BDBM17980 1,4-benzoxazin-3-one, 17::6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one::diaminopyrimidine renin inhibitor compound, 8

SMILES: CCc1nc(N)nc(N)c1-c1ccc2OC(C(=O)N(CCCOC)c2c1)c1cc(F)cc(F)c1

InChI Key: InChIKey=KHZQOXQOUCGGGA-UHFFFAOYSA-N

Data: 2 IC50  1 ITC

PDB links: 1 PDB ID matches this monomer. 1 PDB ID contains this monomer as substructures. 1 PDB ID contains 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 2 hits for monomerid = 17980   

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))	BDBM17980 (1,4-benzoxazin-3-one, 17 | 6-(2,4-diamino-6-ethylp...) Show SMILES CCc1nc(N)nc(N)c1-c1ccc2OC(C(=O)N(CCCOC)c2c1)c1cc(F)cc(F)c1 Show InChI InChI=1S/C24H25F2N5O3/c1-3-17-20(22(27)30-24(28)29-17)13-5-6-19-18(11-13)31(7-4-8-33-2)23(32)21(34-19)14-9-15(25)12-16(26)10-14/h5-6,9-12,21H,3-4,7-8H2,1-2H3,(H4,27,28,29,30)	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	95	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 (crystal)
Renin (Homo sapiens (Human))	BDBM17980 (1,4-benzoxazin-3-one, 17 | 6-(2,4-diamino-6-ethylp...) Show SMILES CCc1nc(N)nc(N)c1-c1ccc2OC(C(=O)N(CCCOC)c2c1)c1cc(F)cc(F)c1 Show InChI InChI=1S/C24H25F2N5O3/c1-3-17-20(22(27)30-24(28)29-17)13-5-6-19-18(11-13)31(7-4-8-33-2)23(32)21(34-19)14-9-15(25)12-16(26)10-14/h5-6,9-12,21H,3-4,7-8H2,1-2H3,(H4,27,28,29,30)	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	95	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 (crystal)

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 17980

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
BDBM17980 (1,4-benzoxazin-3-one, 17 | 6-(2,4-diamino-6-ethylp...)	Renin (Homo sapiens (Human))	MMDB PC cid PC sid PDB	DrugBank GoogleScholar KEGG PDB		-8.76	-1.96	-6.79	6.37	7	28
	Pfizer				Anal Biochem 360: 30-40 (2007)