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Target
Nuclear receptor ROR-gamma
Ligand
BDBM50595943
Substrate
n/a
Meas. Tech.
ChEMBL_2218663 (CHEMBL5131997)
IC50
3600±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:
BDBM50595943
Synonyms:
CHEMBL5189438
Type:
Small organic molecule
Emp. Form.:
C22H14ClF4N3O3
Mol. Mass.:
479.811
SMILES:
OC(=O)c1ccc(NCc2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1F |(45.61,-34.71,;44.15,-34.24,;43.01,-35.27,;43.82,-32.73,;42.35,-32.26,;42.03,-30.76,;43.17,-29.73,;42.85,-28.22,;41.38,-27.75,;41.05,-26.25,;39.64,-25.63,;39.8,-24.09,;41.3,-23.77,;42.08,-25.1,;43.6,-25.25,;44.38,-26.58,;45.88,-26.26,;46.04,-24.72,;44.63,-24.1,;38.32,-26.4,;38.32,-27.95,;39.66,-28.72,;36.99,-28.72,;35.65,-27.95,;35.65,-26.4,;36.98,-25.63,;36.98,-24.09,;38.31,-23.32,;35.64,-23.33,;36.96,-22.55,;44.63,-30.19,;44.96,-31.69,;46.43,-32.15,)|
Structure:
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