Reaction Details Report a problem with these data
Target
3-hydroxy-3-methylglutaryl-coenzyme A reductase
Ligand
BDBM50014363
Substrate
n/a
Meas. Tech.
ChEBML_80668
IC50
330±n/a nM
Citation
 Sit, SY; Parker, RA; Motoc, I; Han, W; Balasubramanian, N; Catt, JD; Brown, PJ; Harte, WE; Thompson, MD; Wright, JJ Synthesis, biological profile, and quantitative structure-activity relationship of a series of novel 3-hydroxy-3-methylglutaryl coenzyme A reductase inhibitors. J Med Chem 33:2982-99 (1990) [PubMed]  Article 
Target
Name:
3-hydroxy-3-methylglutaryl-coenzyme A reductase
Synonyms:
HMDH_RAT | HMG-CoA reductase | Hmgcr
Type:
Enzyme
Mol. Mass.:
96689.85
Organism:
Rattus norvegicus (rat)
Description:
Isolated rat liver microsomes were used as enzyme source.
Residue:
887
Sequence:
MLSRLFRMHGLFVASHPWEVIVGTVTLTICMMSMNMFTGNNKICGWNYECPKFEEDVLSSDIIILTITRCIAILYIYFQFQNLRQLGSKYILGIAGLFTIFSSFVFSTVVIHFLDKELTGLNEALPFFLLLIDLSRASALAKFALSSNSQDEVRENIARGMAILGPTFTLDALVECLVIGVGTMSGVRQLEIMCCFGCMSVLANYFVFMTFFPACVSLVLELSRESREGRPIWQLSHFARVLEEEENKPNPVTQRVKMIMSLGLVLVHAHSRWIADPSPQNSTAEQSKVSLGLAEDVSKRIEPSVSLWQFYLSKMISMDIEQVITLSLALLLAVKYIFFEQAETESTLSLKNPITSPVVTPKKAQDNCCRREPLLVRRNQKLSSVEEDPGVNQDRKVEVIKPLVAEAETSGRATFVLGASAASPPLALGAQEPGIELPSEPRPNEECLQILESAEKGAKFLSDAEIIQLVNAKHIPAYKLETLMETHERGVSIRRQLLSAKLAEPSSLQYLPYRDYNYSLVMGACCENVIGYMPIPVGVAGPLCLDGKEYQVPMATTEGCLVASTNRGCRAISLGGGASSRVLADGMSRGPVVRLPRACDSAEVKSWLETPEGFAVVKEAFDSTSRFARLQKLHVTLAGRNLYIRLQSKTGDAMGMNMISKGTEKALLKLQEFFPELQILAVSGNYCTDKKPAAINWIEGRGKTVVCEAVIPAKVVREVLKTTTEAMVDVNINKNLVGSAMAGSIGGYNAHAANIVTAIYIACGQDAAQNVGSSNCITLMEASGPTNEDLYISCTMPSIEIGTVGGGTNLLPQQACLQMLGVQGACKDNPGENARQLARIVCGTVMAGELSLMAALAAGHLVRSHMVHNRSKINLQDLQGTCTKKAA
  
Inhibitor
Name:
BDBM50014363
Synonyms:
CHEMBL419542 | Sodium; 9,9-bis-(4-fluoro-phenyl)-3,5-dihydroxy-8-(5H-tetrazol-5-yl)-nona-6,8-dienoate
Type:
Small organic molecule
Emp. Form.:
C22H19F2N4O4
Mol. Mass.:
441.408
SMILES:
O[C@H](C[C@H](O)C=CC(=C(c1ccc(F)cc1)c1ccc(F)cc1)c1nnn[nH]1)CC([O-])=O |w:6.6,wU:1.0,3.3,(13.49,-1.84,;13.5,-3.38,;12.16,-4.16,;10.83,-3.4,;10.83,-1.85,;9.5,-4.16,;8.16,-3.4,;6.83,-4.16,;5.49,-3.41,;5.49,-1.87,;6.82,-1.1,;6.82,.44,;5.48,1.21,;5.47,2.75,;4.14,.43,;4.15,-1.11,;4.15,-4.18,;2.83,-3.42,;1.5,-4.19,;1.5,-5.73,;.16,-6.49,;2.83,-6.5,;4.15,-5.73,;6.84,-5.71,;8.09,-6.63,;7.61,-8.09,;6.08,-8.09,;5.6,-6.63,;14.83,-4.15,;16.17,-3.38,;16.16,-1.83,;17.5,-4.14,)|
Structure:
Search PDB for entries with ligand similarity: