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Target
Nuclear receptor ROR-gamma
Ligand
BDBM50595941
Substrate
n/a
Meas. Tech.
ChEMBL_2218664 (CHEMBL5131998)
IC50
7.4±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:
BDBM50595941
Synonyms:
CHEMBL5200206
Type:
Small organic molecule
Emp. Form.:
C23H14ClF3N2O3
Mol. Mass.:
458.817
SMILES:
OC(=O)c1ccc(\C=C\c2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(14.41,-34.54,;12.94,-34.07,;11.81,-35.11,;12.62,-32.56,;11.15,-32.09,;10.82,-30.59,;11.97,-29.56,;11.64,-28.05,;10.18,-27.58,;9.85,-26.08,;8.44,-25.46,;8.6,-23.93,;10.1,-23.6,;10.88,-24.93,;12.4,-25.08,;13.17,-26.41,;14.68,-26.09,;14.83,-24.56,;13.42,-23.93,;7.12,-26.23,;7.12,-27.78,;8.46,-28.55,;5.78,-28.55,;4.45,-27.78,;4.45,-26.24,;5.78,-25.47,;5.78,-23.93,;7.11,-23.15,;4.44,-23.16,;5.76,-22.38,;13.43,-30.02,;13.76,-31.52,)|
Structure:
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