BDBM18038 6-ethyl-5-[1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine::diaminopyrimidine renin inhibitor compound, 3

SMILES: CCc1nc(N)nc(N)c1-c1ccc2CCC(N(CCCOC)c2c1)c1ccccc1

InChI Key: InChIKey=UOYVKYJWAXJTTE-UHFFFAOYSA-N

Data: 2 IC50  1 ITC

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 2 hits for monomerid = 18038   

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))	BDBM18038 (6-ethyl-5-[1-(3-methoxypropyl)-2-phenyl-1,2,3,4-te...) Show SMILES CCc1nc(N)nc(N)c1-c1ccc2CCC(N(CCCOC)c2c1)c1ccccc1 Show InChI InChI=1S/C25H31N5O/c1-3-20-23(24(26)29-25(27)28-20)19-11-10-18-12-13-21(17-8-5-4-6-9-17)30(22(18)16-19)14-7-15-31-2/h4-6,8-11,16,21H,3,7,12-15H2,1-2H3,(H4,26,27,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	58	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 (crystal)
Renin (Homo sapiens (Human))	BDBM18038 (6-ethyl-5-[1-(3-methoxypropyl)-2-phenyl-1,2,3,4-te...) Show SMILES CCc1nc(N)nc(N)c1-c1ccc2CCC(N(CCCOC)c2c1)c1ccccc1 Show InChI InChI=1S/C25H31N5O/c1-3-20-23(24(26)29-25(27)28-20)19-11-10-18-12-13-21(17-8-5-4-6-9-17)30(22(18)16-19)14-7-15-31-2/h4-6,8-11,16,21H,3,7,12-15H2,1-2H3,(H4,26,27,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	58	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 = 18038

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
BDBM18038 (6-ethyl-5-[1-(3-methoxypropyl)-2-phenyl-1,2,3,4-te...)	Renin (Homo sapiens (Human))	PC cid PC sid PDB	DrugBank GoogleScholar KEGG PDB		-9.75	0.230	-9.98	7.10	7	28
	Pfizer				Anal Biochem 360: 30-40 (2007)