Reaction Details  Report a problem with these data
Target
Squalene monooxygenase
Ligand
BDBM50250985
Substrate
n/a
Meas. Tech.
ChEMBL_505336 (CHEMBL947712)
IC50
2500±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:
BDBM50250985
Synonyms:
CHEMBL445979 | n-dihexadecyl 2,2',3,3',4,4'-hexahydroxybiphenyl-6,6'-dicarboxylate
Type:
Small organic molecule
Emp. Form.:
C46H74O10
Mol. Mass.:
787.0738
SMILES:
CCCCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1-c1c(O)c(O)c(O)cc1C(=O)OCCCCCCCCCCCCCCCC |(39.54,-46.39,;38.18,-47.12,;36.87,-46.31,;35.52,-47.05,;34.21,-46.24,;32.85,-46.97,;31.54,-46.16,;30.18,-46.89,;28.87,-46.08,;27.52,-46.81,;26.21,-46,;24.85,-46.73,;23.54,-45.93,;22.18,-46.66,;20.87,-45.85,;19.52,-46.58,;18.21,-45.77,;16.79,-46.29,;15.52,-45.5,;16.54,-47.77,;17.86,-48.52,;17.88,-50.02,;19.19,-50.77,;16.58,-50.8,;16.59,-52.31,;15.26,-50.06,;13.96,-50.82,;15.24,-48.55,;13.14,-47.35,;13.13,-45.84,;14.43,-45.08,;11.82,-45.09,;11.8,-43.59,;10.51,-45.86,;9.2,-45.12,;10.51,-47.37,;11.84,-48.13,;11.85,-49.64,;13.16,-50.39,;10.55,-50.4,;9.23,-49.65,;7.9,-50.43,;6.56,-49.67,;5.23,-50.45,;3.89,-49.69,;2.56,-50.46,;1.22,-49.7,;-.1,-50.48,;-1.44,-49.72,;-2.77,-50.5,;-4.1,-49.74,;-5.43,-50.51,;-6.77,-49.75,;-8.1,-50.53,;-9.44,-49.77,;-10.77,-50.54,)|
Structure:
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