Ki Summary

Reaction Details

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Target

3-hydroxy-3-methylglutaryl-coenzyme A reductase

Ligand

BDBM50160796

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_305887 (CHEMBL832902)

IC50

8.4±n/a nM

Citation

Thilagavathi, R; Kumar, R; Aparna, V; Sobhia, ME; Gopalakrishnan, B; Chakraborti, AK Three-dimensional quantitative structure (3-D QSAR) activity relationship studies on imidazolyl and N-pyrrolyl heptenoates as 3-hydroxy-3-methylglutaryl-CoA reductase (HMGR) inhibitors by comparative molecular similarity indices analysis (CoMSIA). Bioorg Med Chem Lett15:1027-32 (2005) [PubMed] Article

More Info.:

Get all data from this article, Assay Method

3-hydroxy-3-methylglutaryl-coenzyme A reductase

Name:

3-hydroxy-3-methylglutaryl-coenzyme A reductase

Synonyms:

Type:

Enzyme

Mol. Mass.:

97477.10

Organism:

Homo sapiens (Human)

Description:

P04035

Residue:

888

Sequence:

MLSRLFRMHGLFVASHPWEVIVGTVTLTICMMSMNMFTGNNKICGWNYECPKFEEDVLSS
DIIILTITRCIAILYIYFQFQNLRQLGSKYILGIAGLFTIFSSFVFSTVVIHFLDKELTG
LNEALPFFLLLIDLSRASTLAKFALSSNSQDEVRENIARGMAILGPTFTLDALVECLVIG
VGTMSGVRQLEIMCCFGCMSVLANYFVFMTFFPACVSLVLELSRESREGRPIWQLSHFAR
VLEEEENKPNPVTQRVKMIMSLGLVLVHAHSRWIADPSPQNSTADTSKVSLGLDENVSKR
IEPSVSLWQFYLSKMISMDIEQVITLSLALLLAVKYIFFEQTETESTLSLKNPITSPVVT
QKKVPDNCCRREPMLVRNNQKCDSVEEETGINRERKVEVIKPLVAETDTPNRATFVVGNS
SLLDTSSVLVTQEPEIELPREPRPNEECLQILGNAEKGAKFLSDAEIIQLVNAKHIPAYK
LETLMETHERGVSIRRQLLSKKLSEPSSLQYLPYRDYNYSLVMGACCENVIGYMPIPVGV
AGPLCLDEKEFQVPMATTEGCLVASTNRGCRAIGLGGGASSRVLADGMTRGPVVRLPRAC
DSAEVKAWLETSEGFAVIKEAFDSTSRFARLQKLHTSIAGRNLYIRFQSRSGDAMGMNMI
SKGTEKALSKLHEYFPEMQILAVSGNYCTDKKPAAINWIEGRGKSVVCEAVIPAKVVREV
LKTTTEAMIEVNINKNLVGSAMAGSIGGYNAHAANIVTAIYIACGQDAAQNVGSSNCITL
MEASGPTNEDLYISCTMPSIEIGTVGGGTNLLPQQACLQMLGVQGACKDNPGENARQLAR
IVCGTVMAGELSLMAALAAGHLVKSHMIHNRSKINLQDLQGACTKKTA

BDBM50160796

n/a

Name

BDBM50160796

Synonyms:

(E)-(3R,5S)-7-[5-(4-Fluoro-2-methyl-phenyl)-4-(4-fluoro-phenyl)-2-isopropyl-imidazol-1-yl]-3,5-dihydroxy-hept-6-enoic acid anion

Type

Small organic molecule

Emp. Form.

C26H27F2N2O4

Mol. Mass.

469.5009

SMILES

CC(C)c1nc(c(-c2ccc(F)cc2C)n1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccc(F)cc1 |wU:21.23,wD:18.20,(3.93,.75,;3.62,-.75,;4.77,-1.78,;2.15,-1.24,;1.69,-2.71,;.15,-2.71,;-.34,-1.26,;-1.8,-.78,;-2.12,.72,;-3.59,1.21,;-4.73,.16,;-6.2,.65,;-4.4,-1.34,;-2.92,-1.82,;-2.61,-3.32,;.89,-.36,;.89,1.18,;2.24,1.95,;2.24,3.49,;3.55,4.27,;.89,4.26,;.89,5.8,;-.44,6.58,;2.24,6.58,;3.55,5.81,;4.88,6.58,;3.55,7.34,;-.75,-3.97,;-2.28,-3.81,;-3.17,-5.06,;-2.54,-6.47,;-3.45,-7.71,;-1.02,-6.61,;-.12,-5.37,)|

Structure