Reaction Details Report a problem with these data
Target
Nuclear receptor ROR-gamma
Ligand
BDBM50595945
Substrate
n/a
Meas. Tech.
ChEMBL_2218663 (CHEMBL5131997)
IC50
140±n/a nM
Citation
 Meijer, FA; Saris, AOWM; Doveston, RG; Oerlemans, GJM; de Vries, RMJM; Somsen, BA; Unger, A; Klebl, B; Ottmann, C; Cossar, PJ; Brunsveld, L Structure-Activity Relationship Studies of Trisubstituted Isoxazoles as Selective Allosteric Ligands for the Retinoic-Acid-Receptor-Related Orphan Receptor ?t. J Med Chem 64:9238-9258 (2021) [PubMed] 
Target
Name:
Nuclear receptor ROR-gamma
Synonyms:
NR1F3 | Nuclear receptor ROR-gamma | Nuclear receptor ROR-gamma (RORC) | Nuclear receptor subfamily 1 group F member 3 | RAR-related orphan receptor C (RORc) | RORC | RORG | RORG_HUMAN | RZRG | Retinoid-related orphan receptor-gamma | Retinoid-related orphan receptor-gamma (RORc)
Type:
Enzyme Catalytic Domain
Mol. Mass.:
58218.40
Organism:
Homo sapiens (Human)
Description:
P51449
Residue:
518
Sequence:
MDRAPQRQHRASRELLAAKKTHTSQIEVIPCKICGDKSSGIHYGVITCEGCKGFFRRSQRCNAAYSCTRQQNCPIDRTSRNRCQHCRLQKCLALGMSRDAVKFGRMSKKQRDSLHAEVQKQLQQRQQQQQEPVVKTPPAGAQGADTLTYTLGLPDGQLPLGSSPDLPEASACPPGLLKASGSGPSYSNNLAKAGLNGASCHLEYSPERGKAEGRESFYSTGSQLTPDRCGLRFEEHRHPGLGELGQGPDSYGSPSFRSTPEAPYASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSTETESPVGLSK
  
Inhibitor
Name:
BDBM50595945
Synonyms:
CHEMBL5178739
Type:
Small organic molecule
Emp. Form.:
C22H14ClF3N2O4
Mol. Mass.:
462.806
SMILES:
OC(=O)c1ccc(OCc2c(noc2-c2ccc[nH]2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(80.73,-36.17,;79.26,-35.7,;78.12,-36.74,;78.94,-34.2,;77.47,-33.73,;77.14,-32.22,;78.29,-31.19,;77.96,-29.69,;76.5,-29.22,;76.17,-27.71,;74.76,-27.09,;74.92,-25.56,;76.42,-25.23,;77.2,-26.56,;78.72,-26.72,;79.49,-28.05,;81,-27.72,;81.15,-26.19,;79.74,-25.57,;73.43,-27.86,;73.44,-29.41,;74.77,-30.18,;72.1,-30.18,;70.77,-29.41,;70.77,-27.87,;72.1,-27.1,;72.09,-25.56,;73.43,-24.78,;70.76,-24.79,;72.08,-24.01,;79.75,-31.65,;80.08,-33.15,)|
Structure:
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