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TargetCytochrome P450 2D6 (2D6)
LigandBDBM50343353
Substrate/Competitorn/a
Meas. Tech.ChEMBL_747043
IC50>30000±n/a nM
Citation Zehnder LBennett MMeng JHuang BNinkovic SWang FBraganza JTatlock JJewell TZhou JZBurke BWang JMaegley KMehta PPYin MJGajiwala KSHickey MJYamazaki SSmith EKang PSistla ADovalsantos EGehring MRKania RWythes MKung PP Optimization of potent, selective, and orally bioavailable pyrrolodinopyrimidine-containing inhibitors of heat shock protein 90. Identification of development candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyr J Med Chem 54:3368-85 (2011) [PubMed]  Article
More Info.:Get all data from this article,  Assay Method
 
Cytochrome P450 2D6 (2D6)
Name:Cytochrome P450 2D6
Synonyms:CYPIID6 | Cytochrome P450 2D6 | Cytochrome P450 2D6 (CYP2D6) | Debrisoquine 4-hydroxylase | P450-DB1
Type:Protein
Mol. Mass.:55774.82
Organism:Homo sapiens (Human)
Description:P10635
Residue:497
Sequence:
MGLEALVPLAVIVAIFLLLVDLMHRRQRWAARYPPGPLPLPGLGNLLHVDFQNTPYCFDQ
LRRRFGDVFSLQLAWTPVVVLNGLAAVREALVTHGEDTADRPPVPITQILGFGPRSQGVF
LARYGPAWREQRRFSVSTLRNLGLGKKSLEQWVTEEAACLCAAFANHSGRPFRPNGLLDK
AVSNVIASLTCGRRFEYDDPRFLRLLDLAQEGLKEESGFLREVLNAVPVLLHIPALAGKV
LRFQKAFLTQLDELLTEHRMTWDPAQPPRDLTEAFLAEMEKAKGNPESSFNDENLRIVVA
DLFSAGMVTTSTTLAWGLLLMILHPDVQRRVQQEIDDVIGQVRRPEMGDQAHMPYTTAVI
HEVQRFGDIVPLGVTHMTSRDIEVQGFRIPKGTTLITNLSSVLKDEAVWEKPFRFHPEHF
LDAQGHFVKPEAFLPFSAGRRACLGEPLARMELFLFFTSLLQHFSFSVPTGQPRPSHHGV
FAFLVSPSPYELCAVPR
Blast this sequence in BindingDB or PDB
  Blast E-value cutoff:
BDBM50343353
n/a
NameBDBM50343353
Synonyms:2-Amino-4-{4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl}-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic Acid(2,2-Difluoropropyl)amide | CHEMBL1774933
TypeSmall organic molecule
Emp. Form.C22H23ClF3N7O2
Mol. Mass.509.912
SMILESCc1cc(Cl)cc(OCCn2cc(F)cn2)c1-c1nc(N)nc2CN(Cc12)C(=O)NCC(C)(F)F |(42.82,-46.29,;44.15,-45.52,;45.48,-46.29,;46.82,-45.52,;48.15,-46.28,;46.81,-43.97,;45.48,-43.21,;45.47,-41.67,;46.8,-40.89,;48.14,-41.66,;49.47,-40.88,;50.87,-41.49,;51.9,-40.35,;53.43,-40.5,;51.12,-39.02,;49.62,-39.34,;44.15,-43.98,;42.82,-43.21,;41.49,-43.98,;40.15,-43.21,;38.82,-43.98,;40.15,-41.67,;41.48,-40.9,;41.8,-39.39,;43.32,-39.23,;43.95,-40.63,;42.82,-41.66,;44.09,-37.89,;43.31,-36.56,;45.63,-37.88,;46.39,-36.55,;47.93,-36.54,;49.47,-36.54,;48.7,-35.2,;48.71,-37.87,)|
Structure
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