Reaction Details Report a problem with these data
Target
Nuclear receptor ROR-gamma
Ligand
BDBM50519883
Substrate
n/a
Meas. Tech.
ChEMBL_1878651 (CHEMBL4380045)
IC50
94±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:
Homo sapiens (Human)
Description:
P51449
Residue:
518
Sequence:
MDRAPQRQHRASRELLAAKKTHTSQIEVIPCKICGDKSSGIHYGVITCEGCKGFFRRSQRCNAAYSCTRQQNCPIDRTSRNRCQHCRLQKCLALGMSRDAVKFGRMSKKQRDSLHAEVQKQLQQRQQQQQEPVVKTPPAGAQGADTLTYTLGLPDGQLPLGSSPDLPEASACPPGLLKASGSGPSYSNNLAKAGLNGASCHLEYSPERGKAEGRESFYSTGSQLTPDRCGLRFEEHRHPGLGELGQGPDSYGSPSFRSTPEAPYASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSTETESPVGLSK
  
Inhibitor
Name:
BDBM50519883
Synonyms:
CHEMBL4522217
Type:
Small organic molecule
Emp. Form.:
C22H15ClF3N3O3
Mol. Mass.:
461.821
SMILES:
OC(=O)c1ccc(NCc2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(18.26,-45.22,;17.1,-46.24,;17.4,-47.75,;15.63,-45.74,;14.47,-46.77,;13.01,-46.28,;12.71,-44.76,;11.24,-44.26,;10.08,-45.29,;8.62,-44.8,;7.36,-45.69,;6.12,-44.77,;6.6,-43.3,;8.16,-43.32,;9.08,-42.08,;10.62,-42.1,;11.11,-40.65,;9.88,-39.73,;8.62,-40.62,;7.34,-47.23,;8.67,-48.01,;10,-47.25,;8.65,-49.54,;7.31,-50.3,;5.98,-49.52,;6,-47.98,;4.68,-47.2,;4.7,-45.66,;3.34,-47.95,;3.34,-46.42,;13.86,-43.74,;15.32,-44.22,)|
Structure:
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