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Target
Squalene monooxygenase
Ligand
BDBM50250984
Substrate
n/a
Meas. Tech.
ChEMBL_505336 (CHEMBL947712)
IC50
1500±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:
BDBM50250984
Synonyms:
CHEMBL446556 | n-ditetradecyl 2,2',3,3',4,4'-hexahydroxybiphenyl-6,6'-dicarboxylate
Type:
Small organic molecule
Emp. Form.:
C42H66O10
Mol. Mass.:
730.9674
SMILES:
CCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1-c1c(O)c(O)c(O)cc1C(=O)OCCCCCCCCCCCCCC |(35.49,-37.95,;34.14,-38.68,;32.83,-37.88,;31.47,-38.61,;30.16,-37.8,;28.81,-38.53,;27.5,-37.72,;26.14,-38.45,;24.83,-37.64,;23.47,-38.37,;22.16,-37.56,;20.81,-38.3,;19.5,-37.49,;18.14,-38.22,;16.83,-37.41,;15.42,-37.92,;14.15,-37.14,;15.17,-39.41,;16.48,-40.16,;16.5,-41.66,;17.81,-42.41,;15.2,-42.44,;15.21,-43.95,;13.88,-41.7,;12.58,-42.46,;13.86,-40.19,;11.76,-38.99,;11.75,-37.48,;13.05,-36.72,;10.44,-36.73,;10.43,-35.23,;9.13,-37.5,;7.82,-36.75,;9.14,-39.01,;10.46,-39.77,;10.47,-41.28,;11.78,-42.03,;9.17,-42.04,;7.85,-41.29,;6.52,-42.07,;5.18,-41.31,;3.85,-42.09,;2.52,-41.32,;1.19,-42.1,;-.15,-41.34,;-1.48,-42.12,;-2.82,-41.36,;-4.14,-42.14,;-5.48,-41.37,;-6.81,-42.15,;-8.15,-41.39,;-9.48,-42.17,)|
Structure:
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