Reaction Details Report a problem with these data
Target
Renin
Ligand
BDBM50008522
Substrate
n/a
Meas. Tech.
ChEMBL_195764 (CHEMBL803430)
IC50
12±n/a nM
Citation
 Kleemann, HW; Heitsch, H; Henning, R; Kramer, W; Kocher, W; Lerch, U; Linz, W; Nickel, WU; Ruppert, D; Urbach, H Renin inhibitory pentols showing improved enteral bioavailability. J Med Chem 35:559-67 (1992) [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:
BDBM50008522
Synonyms:
4-Amino-cyclohexanecarboxylic acid {1-[1-(1-cyclohexylmethyl-2,3,4,5,6-pentahydroxy-hexylcarbamoyl)-2-(1H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-amide | CHEMBL427931
Type:
Small organic molecule
Emp. Form.:
C35H54N6O8
Mol. Mass.:
686.8387
SMILES:
N[C@H]1CC[C@H](CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO |wU:31.33,10.10,4.7,41.45,43.47,1.0,wD:39.43,45.49,(13.3,-11.59,;11.83,-11.13,;10.7,-12.18,;9.21,-11.73,;8.89,-10.22,;10.03,-9.18,;11.48,-9.64,;7.42,-9.77,;6.25,-10.76,;7.15,-8.26,;5.7,-7.72,;4.52,-8.72,;3.05,-8.27,;2.7,-6.76,;1.22,-6.32,;.1,-7.38,;.45,-8.88,;1.92,-9.33,;5.43,-6.22,;6.61,-5.22,;3.98,-5.69,;3.98,-4.05,;2.74,-3.19,;1.5,-4.1,;1.5,-5.63,;.05,-6.13,;-.86,-4.92,;.03,-3.63,;5.49,-3.32,;5.44,-2.02,;6.95,-3.16,;8.28,-2.39,;8.28,-.85,;6.95,-.08,;5.59,-.85,;4.28,-.05,;4.28,1.49,;5.63,2.24,;6.95,1.47,;9.61,-3.16,;9.61,-4.7,;10.94,-2.39,;10.94,-.85,;12.28,-3.16,;12.28,-4.7,;13.62,-2.39,;13.62,-.85,;14.96,-3.16,;16.3,-2.39,)|
Structure:
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