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Target
Nuclear receptor ROR-gamma
Ligand
BDBM50595947
Substrate
n/a
Meas. Tech.
ChEMBL_2218663 (CHEMBL5131997)
IC50
3300±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]  Article
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:
BDBM50595947
Synonyms:
CHEMBL5182239
Type:
Small organic molecule
Emp. Form.:
C23H16ClF3N2O4
Mol. Mass.:
476.832
SMILES:
Cn1ccc(c1)-c1onc(c1COc1ccc(cc1)C(O)=O)-c1c(Cl)cccc1C(F)(F)F |(33.85,-41.98,;32.52,-42.75,;32.37,-44.28,;30.86,-44.61,;30.09,-43.28,;31.11,-42.13,;28.57,-43.13,;27.79,-41.79,;26.29,-42.12,;26.13,-43.65,;27.54,-44.27,;27.87,-45.78,;29.33,-46.25,;29.66,-47.75,;28.51,-48.78,;28.84,-50.29,;30.31,-50.76,;31.45,-49.72,;31.12,-48.22,;30.63,-52.26,;32.1,-52.73,;29.49,-53.3,;24.8,-44.42,;24.81,-45.98,;26.14,-46.74,;23.47,-46.75,;22.14,-45.98,;22.14,-44.43,;23.47,-43.66,;23.46,-42.12,;24.8,-41.35,;22.13,-41.36,;23.45,-40.57,)|
Structure:
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