Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM50297942
Substrate
n/a
Meas. Tech.
ChEMBL_584610 (CHEMBL1059111)
EC50
220±n/a nM
Citation
 Akwabi-Ameyaw, A; Bass, JY; Caldwell, RD; Caravella, JA; Chen, L; Creech, KL; Deaton, DN; Madauss, KP; Marr, HB; McFadyen, RB; Miller, AB; Navas, F; Parks, DJ; Spearing, PK; Todd, D; Williams, SP; Bruce Wisely, G FXR agonist activity of conformationally constrained analogs of GW 4064. Bioorg Med Chem Lett 19:4733-9 (2009) [PubMed]  Article 
Target
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:
MVMQFQGLENPIQISPHCSCTPSGFFMEMMSMKPAKGVLTEQVAGPLGQNLEVEPYSQYSNVQFPQVQPQISSSSYYSNLGFYPQQPEEWYSPGIYELRRMPAETLYQGETEVAEMPVTKKPRMGASAGRIKGDELCVVCGDRASGYHYNALTCEGCKGFFRRSITKNAVYKCKNGGNCVMDMYMRRKCQECRLRKCKEMGMLAECMYTGLLTEIQCKSKRLRKNVKQHADQTVNEDSEGRDLRQVTSTTKSCREKTELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEEFSAEENFLILTEMATNHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSGHSDLLEERIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHHHAEMLMSWRVNDHKFTPLLCEIWDVQ
  
Inhibitor
Name:
BDBM50297942
Synonyms:
4-[6-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)-1-benzothien-2-yl]benzoic acid | CHEMBL551019
Type:
Small organic molecule
Emp. Form.:
C28H21Cl2NO4S
Mol. Mass.:
538.442
SMILES:
CC(C)c1onc(c1COc1ccc2cc(sc2c1)-c1ccc(cc1)C(O)=O)-c1c(Cl)cccc1Cl |(1.21,-18.42,;1.59,-19.91,;.49,-20.98,;3.07,-20.34,;4.3,-19.42,;5.56,-20.32,;5.09,-21.79,;3.55,-21.8,;2.79,-23.13,;1.25,-23.14,;.49,-24.48,;1.26,-25.8,;.51,-27.13,;-1.04,-27.15,;-2.07,-28.3,;-3.48,-27.67,;-3.32,-26.13,;-1.81,-25.81,;-1.05,-24.48,;-4.81,-28.44,;-6.14,-27.67,;-7.47,-28.44,;-7.47,-29.98,;-6.12,-30.75,;-4.8,-29.98,;-8.8,-30.75,;-8.8,-32.29,;-10.14,-29.99,;5.89,-23.09,;7.42,-23.05,;8.16,-21.71,;8.23,-24.36,;7.49,-25.72,;5.95,-25.76,;5.15,-24.45,;3.61,-24.48,)|
Structure:
Search PDB for entries with ligand similarity: