BDBM18039 6-ethyl-5-[9-(3-methoxypropyl)-9H-carbazol-2-yl]pyrimidine-2,4-diamine::diaminopyrimidine renin inhibitor compound, 4

SMILES: CCc1nc(N)nc(N)c1-c1ccc2c(c1)n(CCCOC)c1ccccc21

InChI Key: InChIKey=MLSVRCGEBXIIQO-UHFFFAOYSA-N

Data: 1 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 1 hit for monomerid = 18039   

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))	BDBM18039 (6-ethyl-5-[9-(3-methoxypropyl)-9H-carbazol-2-yl]py...) Show SMILES CCc1nc(N)nc(N)c1-c1ccc2c(c1)n(CCCOC)c1ccccc21 Show InChI InChI=1S/C22H25N5O/c1-3-17-20(21(23)26-22(24)25-17)14-9-10-16-15-7-4-5-8-18(15)27(19(16)13-14)11-6-12-28-2/h4-5,7-10,13H,3,6,11-12H2,1-2H3,(H4,23,24,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem	MMDB PDB Article PubMed	n/a	n/a	173	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 = 18039

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
BDBM18039 (6-ethyl-5-[9-(3-methoxypropyl)-9H-carbazol-2-yl]py...)	Renin (Homo sapiens (Human))	DrugBank MMDB PC cid PC sid PDB	DrugBank GoogleScholar KEGG PDB		-9.47	3.50	-13.0	6.90	7	28
	Pfizer				Anal Biochem 360: 30-40 (2007)