Ki Summary

Reaction Details

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Target

Cytochrome P450 3A4

Ligand

BDBM50336388

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_716789 (CHEMBL1670711)

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 3A4

Name:

Cytochrome P450 3A4

Synonyms:

Type:

Enzyme

Mol. Mass.:

57349.57

Organism:

Homo sapiens (Human)

Description:

n/a

Residue:

503

Sequence:

MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMF
DMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISI
AEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYS
MDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICV
FPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSI
IFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVV
NETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFS
KKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLG
GLLQPEKPVVLKVESRDGTVSGA

BDBM50336388

n/a

Name

BDBM50336388

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

Type

Small organic molecule

Emp. Form.

C29H34F2N4O5

Mol. Mass.

556.6009

SMILES

COc1ccc(-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