Reaction Details Report a problem with these data
Target
Renin
Ligand
BDBM50004398
Substrate
n/a
Meas. Tech.
ChEBML_195957
IC50
29±n/a nM
Citation
 Ashton, WT; Cantone, CL; Tolman, RL; Greenlee, WJ; Lynch, RJ; Schorn, TW; Strouse, JF; Siegl, PK Inhibitors of human renin with C-termini derived from amides and esters of alpha-mercaptoalkanoic acids. J Med Chem 35:2772-81 (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:
BDBM50004398
Synonyms:
CHEMBL405140 | {1-[1-{3-[(1-Aza-bicyclo[2.2.2]oct-3-ylcarbamoyl)-methylsulfanyl]-1-cyclohexylmethyl-2-hydroxy-propylcarbamoyl}-2-(1H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester
Type:
Small organic molecule
Emp. Form.:
C39H59N7O6S
Mol. Mass.:
753.994
SMILES:
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSCC(=O)NC1CN2CCC1CC2 |wU:8.7,29.30,wD:19.19,37.40,(-3.14,-4.07,;-3.14,-5.62,;-2.75,-7.11,;-4.47,-6.39,;-1.81,-6.39,;-.47,-5.62,;.87,-6.39,;-.47,-4.07,;.87,-3.31,;.87,-1.76,;-.47,-.99,;-1.81,-1.76,;-3.14,-.98,;-3.14,.55,;-1.81,1.33,;-.46,.56,;2.21,-4.07,;2.21,-5.07,;3.55,-3.31,;4.88,-4.07,;4.88,-5.62,;3.79,-6.7,;2.27,-6.46,;1.56,-7.83,;2.64,-8.92,;4.02,-8.23,;6.21,-3.31,;6.21,-1.76,;7.56,-4.07,;8.9,-3.31,;8.9,-1.76,;10.24,-.99,;11.57,-1.76,;12.9,-1.01,;12.9,.55,;11.57,1.31,;10.21,.55,;10.24,-4.07,;10.24,-5.62,;11.57,-3.31,;12.9,-4.07,;14.25,-3.31,;15.59,-4.07,;15.59,-5.62,;16.93,-3.31,;17.06,-1.77,;18.46,-1.12,;18.59,.41,;17.32,1.29,;15.92,.65,;15.79,-.9,;16.55,.44,;17.62,-.64,)|
Structure:
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