Ki Summary

Reaction Details

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Target

Cytochrome P450 2D6

Ligand

BDBM50336385

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_716790 (CHEMBL1670712)

IC50

>50000±n/a nM

Citation

Richter, HG; Benson, GM; Bleicher, KH; Blum, D; Chaput, E; Clemann, N; Feng, S; Gardes, C; Grether, U; Hartman, P; Kuhn, B; Martin, RE; Plancher, JM; Rudolph, MG; Schuler, F; Taylor, 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:

Type:

Protein

Mol. Mass.:

55774.82

Organism:

Homo sapiens (Human)

Description:

P10635

Residue:

497

Sequence:

MGLEALVPLAVIVAIFLLLVDLMHRRQRWAARYPPGPLPLPGLGNLLHVDFQNTPYCFDQ
LRRRFGDVFSLQLAWTPVVVLNGLAAVREALVTHGEDTADRPPVPITQILGFGPRSQGVF
LARYGPAWREQRRFSVSTLRNLGLGKKSLEQWVTEEAACLCAAFANHSGRPFRPNGLLDK
AVSNVIASLTCGRRFEYDDPRFLRLLDLAQEGLKEESGFLREVLNAVPVLLHIPALAGKV
LRFQKAFLTQLDELLTEHRMTWDPAQPPRDLTEAFLAEMEKAKGNPESSFNDENLRIVVA
DLFSAGMVTTSTTLAWGLLLMILHPDVQRRVQQEIDDVIGQVRRPEMGDQAHMPYTTAVI
HEVQRFGDIVPLGVTHMTSRDIEVQGFRIPKGTTLITNLSSVLKDEAVWEKPFRFHPEHF
LDAQGHFVKPEAFLPFSAGRRACLGEPLARMELFLFFTSLLQHFSFSVPTGQPRPSHHGV
FAFLVSPSPYELCAVPR

BDBM50336385

n/a

Name

BDBM50336385

Synonyms:

CHEMBL1668240 | trans-4-((S)-2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo[d]imidazol-1-yl)-2-cyclohexylacetamido)cyclohexanecarboxylic acid

Type

Small organic molecule

Emp. Form.

C28H30ClF2N3O3

Mol. Mass.

530.006

SMILES

OC(=O)[C@H]1CC[C@@H](CC1)NC(=O)[C@H](C1CCCCC1)n1c(nc2cc(F)c(F)cc12)-c1ccc(Cl)cc1 |r,wU:12.20,6.9,wD:3.2,(-9.7,-28.54,;-8.37,-29.32,;-8.39,-30.86,;-7.03,-28.57,;-5.7,-29.35,;-4.35,-28.59,;-4.35,-27.05,;-5.67,-26.27,;-7.01,-27.03,;-3.01,-26.29,;-1.68,-27.07,;-1.69,-28.61,;-.34,-26.31,;.99,-27.09,;.96,-28.63,;2.29,-29.41,;3.63,-28.66,;3.64,-27.12,;2.31,-26.33,;-.33,-24.77,;.57,-23.51,;-.35,-22.26,;-1.82,-22.75,;-3.15,-21.99,;-4.48,-22.76,;-5.82,-21.99,;-4.48,-24.3,;-5.82,-25.07,;-3.15,-25.07,;-1.81,-24.3,;2.11,-23.5,;2.89,-24.83,;4.42,-24.82,;5.19,-23.48,;6.73,-23.47,;4.4,-22.15,;2.87,-22.16,)|

Structure