Reaction Details Report a problem with these data
Target
Renin
Ligand
BDBM50045689
Substrate
n/a
Meas. Tech.
ChEMBL_195975 (CHEMBL807523)
IC50
4.2±n/a nM
Citation
 Heitsch, H; Henning, R; Kleemann, HW; Linz, W; Nickel, WU; Ruppert, D; Urbach, H; Wagner, A Renin inhibitors containing a pyridyl amino diol derived C-terminus. J Med Chem 36:2788-800 (1993) [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:
BDBM50045689
Synonyms:
4-Amino-cyclohexanecarboxylic acid [1-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-pyridin-2-yl-pentylcarbamoyl)-2-(1H-imidazol-4-yl)-ethylcarbamoyl]-2-(4-methoxy-phenyl)-ethyl]-amide | CHEMBL94539
Type:
Small organic molecule
Emp. Form.:
C40H57N7O6
Mol. Mass.:
731.9239
SMILES:
COc1ccc(C[C@H](NC(=O)[C@@H]2CC[C@H](N)CC2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)cc1 |wU:31.32,7.7,11.10,14.14,41.44,wD:21.21,39.42,(4.81,-5.44,;4.07,-6.79,;4.84,-8.12,;4.07,-9.47,;4.84,-10.8,;6.4,-10.8,;7.17,-12.13,;7.17,-13.67,;5.82,-14.44,;4.49,-13.66,;4.51,-12.12,;3.16,-14.42,;1.83,-13.63,;.5,-14.38,;.47,-15.92,;-.88,-16.68,;1.8,-16.71,;3.13,-15.96,;8.5,-14.45,;8.48,-15.99,;9.83,-13.7,;11.16,-14.47,;11.14,-16.01,;12.47,-16.78,;13.89,-16.17,;14.92,-17.32,;14.12,-18.65,;12.63,-18.32,;12.49,-13.7,;12.51,-12.16,;13.82,-14.47,;15.17,-13.72,;15.17,-12.18,;15.94,-10.85,;15.17,-9.52,;15.94,-8.17,;17.48,-8.17,;18.25,-9.52,;17.48,-10.85,;16.5,-14.49,;16.48,-16.03,;17.83,-13.74,;17.83,-12.2,;19.16,-14.51,;20.49,-13.75,;21.82,-14.54,;21.82,-16.08,;23.15,-16.85,;24.48,-16.1,;24.48,-14.54,;23.15,-13.77,;7.17,-9.45,;6.38,-8.1,)|
Structure:
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