Reaction Details Report a problem with these data
Target
3-hydroxy-3-methylglutaryl-coenzyme A reductase
Ligand
BDBM22149
Substrate
BDBM18373
Meas. Tech.
HMG-CoA Reductase Enzyme Assay and Inhibition of Cellular Cholesterol Synthesis Assay
pH
7±n/a
Temperature
310.15±n/a K
IC50
33±13 nM
EC50
5.5±1.7 nM
Citation
Ahmad, S; Madsen, CS; Stein, PD; Janovitz, E; Huang, C; Ngu, K; Bisaha, S; Kennedy, LJ; Chen, BC; Zhao, R; Sitkoff, D; Monshizadegan, H; Yin, X; Ryan, CS; Zhang, R; Giancarli, M; Bird, E; Chang, M; Chen, X; Setters, R; Search, D; Zhuang, S; Nguyen-Tran, V; Cuff, CA; Harrity, T; Darienzo, CJ; Li, T; Reeves, RA; Blanar, MA; Barrish, JC; Zahler, R; Robl, JA (3R,5S,E)-7-(4-(4-Fluorophenyl)-6-isopropyl-2-(methyl(1-methyl-1H-1,2,4-triazol-5-yl)amino)pyrimidin-5-yl)-3,5-dihydroxyhept-6-enoic Acid (BMS-644950): A Rationally Designed Orally Efficacious 3-Hydroxy-3-methylglutaryl Coenzyme-A Reductase Inhibitor with Reduced Myotoxicity Potential. J Med Chem 51:2722-33 (2008) [PubMed] Article
More Info.:
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:
BDBM22149
Synonyms:
(3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[N-(1,2-oxazol-3-yl)methanesulfonamido]-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid | isoxazole compound, 9c
Type:
Small organic molecule
Emp. Form.:
C24H27FN4O7S
Mol. Mass.:
534.557
SMILES:
CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)N(c1ccon1)S(C)(=O)=O |r|