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Target
Squalene monooxygenase
Ligand
BDBM50240891
Substrate
n/a
Meas. Tech.
ChEMBL_505339 (CHEMBL947715)
IC50
130±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]  Article 
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:
BDBM50240891
Synonyms:
2-(2-{6-[5,7-dihydroxy-3-(3,4,5-trihydroxyphenylcarbonyloxy)-(2R,3R)-3,4-dihydro-2H-2-chromenyl]-2,3,4-trihydroxyphenyl}-3,4,5-trihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyphenylcarbonyloxy)-(2R,3R)-3,4-dihydro-2H-chromene | CHEMBL349197 | theasinensin A
Type:
Small organic molecule
Emp. Form.:
C44H34O22
Mol. Mass.:
914.7276
SMILES:
Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1-c1c(O)c(O)c(O)cc1[C@H]1Oc2cc(O)cc(O)c2C[C@H]1OC(=O)c1cc(O)c(O)c(O)c1 |r,wD:20.26,7.7,42.46,53.60,(11.23,-10.42,;12.57,-11.18,;12.57,-12.72,;13.91,-13.49,;13.92,-15.03,;15.24,-12.71,;16.57,-13.47,;17.92,-12.7,;19.25,-13.46,;19.26,-15,;17.93,-15.78,;20.6,-15.76,;21.93,-14.99,;23.26,-15.75,;24.59,-14.98,;23.27,-17.3,;24.61,-18.06,;21.94,-18.08,;21.95,-19.62,;20.61,-17.31,;17.91,-11.16,;16.56,-10.39,;15.23,-11.17,;13.9,-10.41,;19.24,-10.38,;20.58,-11.14,;21.91,-10.37,;23.24,-11.13,;21.9,-8.83,;23.23,-8.05,;20.57,-8.06,;20.56,-6.52,;19.23,-8.84,;15.16,-5.73,;13.81,-6.5,;13.82,-8.05,;12.48,-5.73,;11.15,-6.51,;12.47,-4.19,;11.14,-3.43,;13.8,-3.42,;15.15,-4.18,;16.47,-3.41,;17.82,-4.17,;19.15,-3.4,;20.49,-4.16,;21.82,-3.39,;23.15,-4.15,;21.81,-1.85,;20.48,-1.08,;20.47,.46,;19.15,-1.86,;17.81,-1.09,;16.47,-1.87,;15.13,-1.1,;15.13,.44,;16.46,1.22,;13.79,1.21,;12.46,.43,;11.12,1.2,;9.79,.42,;11.12,2.74,;9.78,3.5,;12.45,3.51,;12.44,5.05,;13.78,2.75,)|
Structure:
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