Reaction Details Report a problem with these data
Target
Renin
Ligand
BDBM18334
Substrate
tetradecapeptide substrate, TDP
Meas. Tech.
In Vitro Enzyme Inhibition
pH
7.2±n/a
Temperature
310.15±n/a K
IC50
0.9±n/a nM
Citation
 Maibaum, J; Stutz, S; Göschke, R; Rigollier, P; Yamaguchi, Y; Cumin, F; Rahuel, J; Baum, HP; Cohen, NC; Schnell, CR; Fuhrer, W; Gruetter, MG; Schilling, W; Wood, JM Structural Modification of the P2' Position of 2,7-Dialkyl-Substituted 5(S)-Amino-4(S)-hydroxy-8-phenyl-octanecarboxamides: The Discovery of Aliskiren, a Potent Nonpeptide Human Renin Inhibitor Active after Once Daily Dosing in Marmosets. J Med Chem 50:4832-44 (2007) [PubMed]  Article 
Target
Name:
Renin
Synonyms:
Angiotensinogenase | REN | RENI_HUMAN
Type:
Enzyme
Mol. Mass.:
45058.99
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
406
Sequence:
MDGWRRMPRWGLLLLLWGSCTFGLPTDTTTFKRIFLKRMPSIRESLKERGVDMARLGPEWSQPMKRLTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
  
Inhibitor
Name:
BDBM18334
Synonyms:
(2S,4S,5S,7S)-5-amino-N-[(2R)-2-carbamoyl-2-methylethyl]-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-8-methyl-2-(propan-2-yl)nonanamide | 2,7-dialkyl-substituted 8-phenyl-octanecarboxamide, 43
Type:
Small organic molecule
Emp. Form.:
C29H51N3O6
Mol. Mass.:
537.7317
SMILES:
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NC[C@@H](C)C(N)=O)C(C)C)ccc1OC |r|
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
tetradecapeptide substrate, TDP
Synonyms:
n/a
Type:
Peptide
Mol. Mass.:
4775.39
Organism:
n/a
Description:
n/a
Residue:
42
Sequence:
HASPARGVALTYRILEHISPRPHEHISLEVALILEHISSERH