Reaction Details  Report a problem with these data
Target
Squalene monooxygenase
Ligand
BDBM50250982
Substrate
n/a
Meas. Tech.
ChEMBL_505336 (CHEMBL947712)
IC50
1100±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:
BDBM50250982
Synonyms:
CHEMBL458192 | n-didecyl 2,2',3,3',4,4'-hexahydroxybiphenyl-6,6'-dicarboxylate
Type:
Small organic molecule
Emp. Form.:
C34H50O10
Mol. Mass.:
618.7548
SMILES:
CCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1-c1c(O)c(O)c(O)cc1C(=O)OCCCCCCCCCC |(1.87,-7.46,;3.2,-8.23,;3.2,-9.77,;4.54,-10.54,;4.54,-12.08,;5.87,-12.85,;5.87,-14.39,;7.2,-15.16,;7.2,-16.7,;8.54,-17.47,;8.54,-18.99,;9.84,-19.74,;9.84,-21.25,;11.15,-18.99,;11.15,-17.46,;12.47,-16.71,;12.47,-15.2,;13.78,-17.47,;15.08,-16.71,;13.78,-18.98,;15.08,-19.73,;12.47,-19.73,;12.47,-22.15,;11.16,-22.92,;9.86,-22.16,;11.17,-24.43,;9.87,-25.18,;12.49,-25.18,;12.49,-26.68,;13.79,-24.41,;13.79,-22.9,;15.21,-22.38,;15.26,-20.89,;16.35,-23.36,;16.3,-24.9,;17.6,-25.71,;17.55,-27.25,;18.86,-28.07,;18.8,-29.61,;20.11,-30.43,;20.05,-31.96,;21.36,-32.78,;21.3,-34.32,;22.61,-35.14,)|
Structure:
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