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Target
3-hydroxy-3-methylglutaryl-coenzyme A reductase
Ligand
BDBM50421879
Substrate
n/a
Meas. Tech.
ChEBML_80668
IC50
5700±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:
BDBM50421879
Synonyms:
CHEMBL2304072
Type:
Small organic molecule
Emp. Form.:
C24H21F2N4O4
Mol. Mass.:
467.4453
SMILES:
Cn1nnnc1C(C=C=C[C@@H](O)C[C@@H](O)CC([O-])=O)=C(c1ccc(F)cc1)c1ccc(F)cc1 |wU:10.11,13.14,(11.55,-2.67,;10.1,-3.15,;9.62,-4.6,;8.1,-4.62,;7.62,-3.15,;8.86,-2.23,;8.83,-.71,;10.16,.07,;11.51,-.69,;12.83,.07,;14.16,-.69,;15.49,.08,;14.17,-2.23,;15.5,-3,;16.83,-2.22,;15.51,-4.54,;16.84,-5.3,;18.17,-4.53,;16.84,-6.84,;7.51,.05,;7.51,1.59,;6.16,2.35,;6.16,3.88,;7.49,4.66,;7.49,6.2,;8.83,3.9,;8.83,2.35,;6.18,-.71,;6.18,-2.26,;4.86,-3.04,;3.53,-2.26,;2.18,-3.02,;3.53,-.73,;4.86,.05,)|
Structure:
Search PDB for entries with ligand similarity: