Reaction Details |
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Target | 3-hydroxy-3-methylglutaryl-coenzyme A reductase |
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Ligand | BDBM22164 |
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Substrate/Competitor | BDBM18373 |
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Meas. Tech. | HMG-CoA Reductase Enzyme Assay and Inhibition of Cellular Cholesterol Synthesis Assay |
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pH | 7±n/a |
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Temperature | 310.15±n/a K |
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IC50 | 6.2±1.7 nM |
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EC50 | 2.5±0.8 nM |
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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 Chem51:2722-33 (2008) [PubMed] Article |
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More Info.: | Get all data from this article, Solution Info, Assay Method |
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3-hydroxy-3-methylglutaryl-coenzyme A reductase |
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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: | MLSRLFRMHGLFVASHPWEVIVGTVTLTICMMSMNMFTGNNKICGWNYECPKFEEDVLSS
DIIILTITRCIAILYIYFQFQNLRQLGSKYILGIAGLFTIFSSFVFSTVVIHFLDKELTG
LNEALPFFLLLIDLSRASALAKFALSSNSQDEVRENIARGMAILGPTFTLDALVECLVIG
VGTMSGVRQLEIMCCFGCMSVLANYFVFMTFFPACVSLVLELSRESREGRPIWQLSHFAR
VLEEEENKPNPVTQRVKMIMSLGLVLVHAHSRWIADPSPQNSTAEQSKVSLGLAEDVSKR
IEPSVSLWQFYLSKMISMDIEQVITLSLALLLAVKYIFFEQAETESTLSLKNPITSPVVT
PKKAQDNCCRREPLLVRRNQKLSSVEEDPGVNQDRKVEVIKPLVAEAETSGRATFVLGAS
AASPPLALGAQEPGIELPSEPRPNEECLQILESAEKGAKFLSDAEIIQLVNAKHIPAYKL
ETLMETHERGVSIRRQLLSAKLAEPSSLQYLPYRDYNYSLVMGACCENVIGYMPIPVGVA
GPLCLDGKEYQVPMATTEGCLVASTNRGCRAISLGGGASSRVLADGMSRGPVVRLPRACD
SAEVKSWLETPEGFAVVKEAFDSTSRFARLQKLHVTLAGRNLYIRLQSKTGDAMGMNMIS
KGTEKALLKLQEFFPELQILAVSGNYCTDKKPAAINWIEGRGKTVVCEAVIPAKVVREVL
KTTTEAMVDVNINKNLVGSAMAGSIGGYNAHAANIVTAIYIACGQDAAQNVGSSNCITLM
EASGPTNEDLYISCTMPSIEIGTVGGGTNLLPQQACLQMLGVQGACKDNPGENARQLARI
VCGTVMAGELSLMAALAAGHLVRSHMVHNRSKINLQDLQGTCTKKAA
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BDBM22164 |
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BDBM18373 |
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Name | BDBM22164 |
Synonyms: | (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid | (3R,5R)-7-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid | Atorvastatin | CHEMBL1487 | CI 981 | Lipitor | US9353061, Atorvastatina |
Type | Small organic molecule |
Emp. Form. | C33H35FN2O5 |
Mol. Mass. | 558.6398 |
SMILES | CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(O)=O)-c1ccccc1 |r| |
Structure |
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