Ki Summary

Reaction Details

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Target

Bile acid receptor

Ligand

BDBM50336403

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_716784 (CHEMBL1670706)

IC50

3900±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

Bile acid receptor

Name:

Bile acid receptor

Synonyms:

BAR | Bile acid receptor FXR | FXR | Farnesol receptor HRR-1 | HRR1 | NR1H4 | NR1H4_HUMAN | Nuclear receptor subfamily 1 group H member 4 | RIP14 | RXR-interacting protein 14 | Retinoid X receptor-interacting protein 14 | farnesoid x receptor

Type:

Nuclear Receptor

Mol. Mass.:

55916.24

Organism:

Homo sapiens (Human)

Description:

Q96RI1

Residue:

486

Sequence:

MVMQFQGLENPIQISPHCSCTPSGFFMEMMSMKPAKGVLTEQVAGPLGQNLEVEPYSQYS
NVQFPQVQPQISSSSYYSNLGFYPQQPEEWYSPGIYELRRMPAETLYQGETEVAEMPVTK
KPRMGASAGRIKGDELCVVCGDRASGYHYNALTCEGCKGFFRRSITKNAVYKCKNGGNCV
MDMYMRRKCQECRLRKCKEMGMLAECMYTGLLTEIQCKSKRLRKNVKQHADQTVNEDSEG
RDLRQVTSTTKSCREKTELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEEFSAEENFLI
LTEMATNHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSGHSD
LLEERIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQYIKDREAVEK
LQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHHHAEMLMSWRVNDHKFTPLLC
EIWDVQ

BDBM50336403

n/a

Name

BDBM50336403

Synonyms:

CHEMBL1668250 | trans-4-(((S)-2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo[d]imidazol-1-yl)-2-cyclohexylacetamido)methyl)cyclohexanecarboxylic acid

Type

Small organic molecule

Emp. Form.

C29H32ClF2N3O3

Mol. Mass.

544.032

SMILES

OC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)CC1 |r,wU:11.18,6.6,wD:3.2,(-6.64,-8.02,;-5.3,-7.27,;-3.97,-8.05,;-5.29,-5.72,;-3.94,-4.96,;-3.93,-3.42,;-5.25,-2.65,;-5.24,-1.11,;-3.9,-.35,;-2.58,-1.13,;-2.59,-2.67,;-1.24,-.37,;.09,-1.15,;.07,-2.68,;1.39,-3.46,;2.73,-2.71,;2.75,-1.17,;1.42,-.38,;-1.23,1.17,;-.32,2.43,;-1.24,3.68,;-2.71,3.2,;-4.05,3.96,;-5.38,3.19,;-6.71,3.96,;-5.38,1.64,;-6.71,.88,;-4.04,.87,;-2.7,1.64,;1.22,2.45,;1.99,1.12,;3.53,1.13,;4.29,2.46,;5.83,2.48,;3.51,3.8,;1.97,3.78,;-6.6,-3.4,;-6.61,-4.93,)|

Structure