Reaction Details Report a problem with these data
Target
Renin
Ligand
BDBM50003192
Substrate
n/a
Meas. Tech.
ChEBML_195749
pH
7.4±n/a
IC50
1.3±n/a nM
Comments
extracted
Citation
 Weber, AE; Steiner, MG; Krieter, PA; Colletti, AE; Tata, JR; Halgren, TA; Ball, RG; Doyle, JJ; Schorn, TW; Stearns, RA Highly potent, orally active diester macrocyclic human renin inhibitors. J Med Chem 35:3755-73 (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:
BDBM50003192
Synonyms:
2-(1-Aza-bicyclo[2.2.2]oct-3-ylamino)-N-(6-cyclohexylmethyl-7-hydroxy-10-morpholin-4-ylmethyl-4,8,14-trioxo-1,9-dioxa-5-aza-cyclotetradec-3-yl)-3-phenyl-propionamide | CHEMBL122437
Type:
Small organic molecule
Emp. Form.:
C39H59N5O8
Mol. Mass.:
725.9145
SMILES:
O[C@@H]1[C@H](CC2CCCCC2)NC(=O)[C@H](COC(=O)CCC[C@H](CN2CCOCC2)OC1=O)NC(=O)[C@H](Cc1ccccc1)NC1CN2CCC1CC2 |wU:13.34,wD:35.46,2.2,21.22,1.0,(15.07,-8.78,;13.73,-8.02,;12.4,-8.78,;12.4,-10.34,;13.51,-11.43,;14.96,-11.01,;16.02,-12.12,;15.65,-13.56,;14.17,-13.96,;13.1,-12.89,;11.06,-8.06,;9.73,-8.83,;9.75,-10.38,;8.39,-8.08,;8.36,-6.53,;7.02,-5.78,;6.99,-4.23,;5.65,-3.47,;8.34,-3.44,;9.69,-4.2,;11.03,-3.4,;12.38,-4.16,;13.72,-3.4,;15.26,-3.4,;16.05,-4.74,;17.58,-4.74,;18.34,-3.4,;17.57,-2.05,;16.02,-2.07,;12.37,-5.71,;13.72,-6.48,;15.05,-5.69,;7.04,-8.87,;5.69,-8.11,;5.67,-6.55,;4.36,-8.9,;4.37,-10.43,;3.61,-11.77,;4.35,-13.1,;3.58,-14.42,;2.03,-14.41,;1.28,-13.07,;2.05,-11.75,;3.03,-8.13,;1.68,-8.9,;1.67,-10.43,;.33,-11.2,;-.99,-10.41,;-.97,-8.87,;.36,-8.12,;-.35,-9.41,;.88,-10.05,)|
Structure:
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