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Target
3-hydroxy-3-methylglutaryl-coenzyme A reductase
Ligand
BDBM18375
Substrate
BDBM18373
Meas. Tech.
HMG-CoA Reductase In Vitro Assay
pH
7.2±n/a
Temperature
310.15±n/a K
IC50
18±n/a nM
Citation
 Bratton, LD; Auerbach, B; Choi, C; Dillon, L; Hanselman, JC; Larsen, SD; Lu, G; Olsen, K; Pfefferkorn, JA; Robertson, A; Sekerke, C; Trivedi, BK; Unangst, PC Discovery of pyrrole-based hepatoselective ligands as potent inhibitors of HMG-CoA reductase. Bioorg Med Chem 15:5576-89 (2007) [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:
BDBM18375
Synonyms:
(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-[(2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid | Simvastatin | Simvastatin acid
Type:
Small organic molecule
Emp. Form.:
C25H40O6
Mol. Mass.:
436.5815
SMILES:
[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)C(C)(C)CC |r,c:6,9|
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
BDBM18373
Synonyms:
3-Hydroxy-3-methylglutaryl-CoA | HMG-CoA
Type:
n/a
Emp. Form.:
C27H44N7O20P3S
Mol. Mass.:
911.659
SMILES:
C[C@](O)(CC(O)=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Structure:
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