Reaction Details  Report a problem with these data
Target
Squalene monooxygenase
Ligand
BDBM50043773
Substrate
n/a
Meas. Tech.
ChEMBL_505336 (CHEMBL947712)
IC50
16400±n/a nM
Citation
 Abe, I; Kashiwagi, Y; Noguchi, H; Tanaka, T; Ikeshiro, Y; Kashiwada, Y Ellagitannins and hexahydroxydiphenoyl esters as inhibitors of vertebrate squalene epoxidase. J Nat Prod 64:1010-4 (2001) [PubMed]
Target
Name:
Squalene monooxygenase
Synonyms:
ERG1_RAT | Erg1 | SE | Sqle
Type:
PROTEIN
Mol. Mass.:
64038.00
Organism:
Rattus norvegicus
Description:
ChEMBL_505339
Residue:
573
Sequence:
MWTFLGIATFTYFYKKCGDVTLANKELLLCVLVFLSLGLVLSYRCRHRNGGLLGRHQSGSQFAAFSDILSALPLIGFFWAKSPPESEKKEQLESKRRRKEVNLSETTLTGAATSVSTSSVTDPEVIIIGSGVLGSALATVLSRDGRTVTVIERDLKEPDRILGECLQPGGYRVLRELGLGDTVESLNAHHIHGYVIHDCESRSEVQIPYPVSENNQVQSGVAFHHGKFIMSLRKAAMAEPNVKFIEGVVLRLLEEDDAVIGVQYKDKETGDTKELHAPLTVVADGLFSKFRKNLISNKVSVSSHFVGFIMKDAPQFKANFAELVLVDPSPVLIYQISPSETRVLVDIRGELPRNLREYMTEQIYPQIPDHLKESFLEACQNARLRTMPASFLPPSSVNKRGVLLLGDAYNLRHPLTGGGMTVALKDIKIWRQLLKDIPDLYDDAAIFQAKKSFFWSRKRSHSFVVNVLAQALYELFSATDDSLRQLRKACFLYFKLGGECLTGPVGLLSILSPDPLLLIRHFFSVAVYATYFCFKSEPWATKPRALFSSGAILYKACSIIFPLIYSEMKYLVH
  
Inhibitor
Name:
BDBM50043773
Synonyms:
4,5,6,4',5',6'-Hexahydroxy-biphenyl-2,2'-dicarboxylic acid dimethyl ester | CHEMBL291683 | dimethyl 2,2',3,3',4,4'-hexahydroxybiphenyl-6,6'-dicarboxylate
Type:
Small organic molecule
Emp. Form.:
C16H14O10
Mol. Mass.:
366.2764
SMILES:
COC(=O)c1cc(O)c(O)c(O)c1-c1c(O)c(O)c(O)cc1C(=O)OC |(-10.46,3.15,;-10.46,1.6,;-9.13,.84,;-9.13,-.7,;-7.81,1.6,;-7.8,3.16,;-6.46,3.92,;-6.46,5.46,;-5.13,3.15,;-3.8,3.92,;-5.13,1.61,;-3.8,.84,;-6.46,.85,;-6.46,-1.61,;-7.79,-2.39,;-9.12,-1.63,;-7.78,-3.93,;-9.1,-4.7,;-6.44,-4.69,;-6.44,-6.23,;-5.11,-3.92,;-5.11,-2.38,;-3.67,-1.85,;-3.62,-.33,;-2.51,-2.85,;-2.56,-4.41,)|
Structure:
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