Reaction Details Report a problem with these data
Target
Nuclear receptor ROR-gamma
Ligand
BDBM50519879
Substrate
n/a
Meas. Tech.
ChEMBL_1878648 (CHEMBL4380042)
IC50
>100000±n/a nM
Citation
 Meijer, FA; Doveston, RG; de Vries, RMJM; Vos, GM; Vos, AAA; Leysen, S; Scheepstra, M; Ottmann, C; Milroy, LG; Brunsveld, L Ligand-Based Design of Allosteric Retinoic Acid Receptor-Related Orphan Receptor ?t (ROR?t) Inverse Agonists. J Med Chem 63:241-259 (2020) [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:
Human
Description:
P51449
Residue:
518
Sequence:
MDRAPQRQHRASRELLAAKKTHTSQIEVIPCKICGDKSSGIHYGVITCEGCKGFFRRSQRCNAAYSCTRQQNCPIDRTSRNRCQHCRLQKCLALGMSRDAVKFGRMSKKQRDSLHAEVQKQLQQRQQQQQEPVVKTPPAGAQGADTLTYTLGLPDGQLPLGSSPDLPEASACPPGLLKASGSGPSYSNNLAKAGLNGASCHLEYSPERGKAEGRESFYSTGSQLTPDRCGLRFEEHRHPGLGELGQGPDSYGSPSFRSTPEAPYASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSTETESPVGLSK
  
Inhibitor
Name:
BDBM50519879
Synonyms:
CHEMBL4574983
Type:
Small organic molecule
Emp. Form.:
C25H16ClF3N2O4
Mol. Mass.:
500.854
SMILES:
OC(=O)Cc1ccc(NC(=O)c2c(noc2-c2ccccc2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(69.68,-30.44,;70.44,-29.1,;71.98,-29.09,;69.67,-27.77,;68.13,-27.78,;67.37,-29.1,;65.84,-29.11,;65.08,-27.79,;63.56,-27.79,;62.8,-29.12,;63.57,-30.43,;61.28,-29.12,;60,-30,;58.78,-29.05,;59.29,-27.59,;60.84,-27.64,;61.79,-26.41,;63.32,-26.61,;64.26,-25.39,;63.68,-23.95,;62.13,-23.75,;61.19,-24.97,;60.02,-31.54,;61.37,-32.29,;62.69,-31.5,;61.39,-33.83,;60.05,-34.62,;58.72,-33.86,;58.7,-32.32,;57.36,-31.57,;57.34,-30.05,;56.04,-32.34,;56.03,-30.8,;65.83,-26.47,;67.35,-26.45,)|
Structure:
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