Reaction Details Report a problem with these data
Target
Renin
Ligand
BDBM50400813
Substrate
n/a
Meas. Tech.
ChEMBL_879253 (CHEMBL2208606)
IC50
1.3±n/a nM
Citation
 Marsault, E; Peterson, ML Macrocycles are great cycles: applications, opportunities, and challenges of synthetic macrocycles in drug discovery. J Med Chem 54:1961-2004 (2011) [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:
BDBM50400813
Synonyms:
CHEMBL2204327
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)N[C@@H]1CN2CCC1CC2 |r,wU:13.34,wD:44.47,35.46,1.0,2.2,21.22,(24.68,-47.15,;23.35,-46.38,;22.01,-47.15,;22.01,-48.69,;23.35,-49.47,;23.34,-51,;24.67,-51.76,;26.01,-51.01,;26.01,-49.46,;24.68,-48.68,;20.68,-46.38,;19.35,-47.15,;19.35,-48.69,;18.02,-46.38,;18.02,-44.84,;16.67,-44.07,;16.67,-42.52,;15.34,-41.76,;18.02,-41.76,;19.35,-42.52,;20.68,-41.76,;22.01,-42.52,;23.35,-41.76,;23.35,-40.22,;24.68,-39.45,;24.69,-37.91,;23.36,-37.15,;22.01,-37.91,;22.01,-39.45,;22.01,-44.06,;23.35,-44.84,;24.68,-44.06,;16.67,-47.15,;15.34,-46.38,;15.34,-44.84,;14.01,-47.15,;14.01,-48.69,;15.34,-49.47,;15.33,-51.01,;16.66,-51.77,;18,-51.01,;18,-49.46,;16.66,-48.69,;12.67,-46.38,;11.34,-47.15,;11.34,-48.69,;10,-49.47,;8.67,-48.69,;8.68,-47.15,;10.01,-46.38,;9.22,-47.72,;10.7,-48.1,)|
Structure:
Search PDB for entries with ligand similarity: