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TargetCytochrome P450 2D6
LigandBDBM50336388
Substrate/Competitorn/a
Meas. Tech.ChEMBL_716790 (CHEMBL1670712)
IC50>50000±n/a nM
Citation Richter, HGBenson, GMBleicher, KHBlum, DChaput, EClemann, NFeng, SGardes, CGrether, UHartman, PKuhn, BMartin, REPlancher, JMRudolph, MGSchuler, FTaylor, S Optimization of a novel class of benzimidazole-based farnesoid X receptor (FXR) agonists to improve physicochemical and ADME properties. Bioorg Med Chem Lett21:1134-40 (2011) [PubMed]  Article
More Info.:Get all data from this article,  Assay Method
 
Cytochrome P450 2D6
Name:Cytochrome P450 2D6
Synonyms:CP2D6_HUMAN | CYP2D6 | CYP2DL1 | CYPIID6 | 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
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  Blast E-value cutoff:
BDBM50336388
n/a
NameBDBM50336388
Synonyms:CHEMBL1668261 | FXR_64 | trans-4-((2S)-2-cyclohexyl-2-(2-(2,4-dimethoxypyridin-3-yl)-5,6-difluoro-1H-benzo[d]imidazol-1-yl)acetamido)cyclohexanecarboxylic acid
TypeSmall organic molecule
Emp. Form.C29H34F2N4O5
Mol. Mass.556.6009
SMILESCOc1ccc(-c2nc3cc(F)c(F)cc3n2[C@@H](C2CCCCC2)C(=O)N[C@H]2CC[C@@H](CC2)C(O)=O)c(OC)n1 |r,wU:17.18,27.29,wD:30.36,(11.8,-19.09,;11.04,-17.76,;9.49,-17.74,;8.72,-19.08,;7.17,-19.07,;6.42,-17.75,;4.41,-17.75,;3.93,-16.28,;2.39,-16.28,;1.33,-15.13,;-.15,-15.46,;-1.19,-14.32,;-.62,-16.92,;-2.12,-17.24,;.41,-18.07,;1.92,-17.75,;3.17,-18.65,;3.17,-20.21,;4.5,-20.98,;4.5,-22.52,;5.84,-23.29,;7.17,-22.52,;7.17,-20.98,;5.84,-20.21,;1.83,-20.98,;1.83,-22.52,;.5,-20.21,;-.84,-20.98,;-.84,-22.53,;-2.16,-23.29,;-3.47,-22.54,;-3.47,-21,;-2.17,-20.21,;-4.83,-23.32,;-6.17,-22.55,;-4.83,-24.88,;7.19,-16.41,;6.42,-15.07,;7.12,-13.7,;8.73,-16.41,)|
Structure
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