Reaction Details Report a problem with these data
Target
Nuclear receptor ROR-gamma
Ligand
BDBM50519885
Substrate
n/a
Meas. Tech.
ChEMBL_1878648 (CHEMBL4380042)
IC50
1090±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:
BDBM50519885
Synonyms:
CHEMBL4469931
Type:
Small organic molecule
Emp. Form.:
C22H14ClF3N2O4
Mol. Mass.:
462.806
SMILES:
OC(=O)c1ccc(NCc2c(noc2-c2ccco2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(42.15,-26.31,;40.99,-27.34,;41.3,-28.85,;39.53,-26.84,;38.36,-27.87,;36.9,-27.38,;36.6,-25.86,;35.14,-25.36,;33.98,-26.39,;32.51,-25.9,;31.26,-26.79,;30.01,-25.87,;30.49,-24.4,;32.05,-24.41,;32.97,-23.18,;34.5,-23.2,;34.99,-21.74,;33.76,-20.82,;32.51,-21.71,;31.24,-28.33,;32.56,-29.1,;33.9,-28.35,;32.55,-30.64,;31.2,-31.4,;29.88,-30.62,;29.89,-29.08,;28.57,-28.29,;28.59,-26.76,;27.23,-29.04,;27.24,-27.52,;37.75,-24.84,;39.22,-25.32,)|
Structure:
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