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Target
Nuclear receptor ROR-gamma
Ligand
BDBM50595944
Substrate
n/a
Meas. Tech.
ChEMBL_2218664 (CHEMBL5131998)
IC50
74±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] 
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:
BDBM50595944
Synonyms:
CHEMBL5177875
Type:
Small organic molecule
Emp. Form.:
C22H13ClF4N2O4
Mol. Mass.:
480.796
SMILES:
OC(=O)c1ccc(OCc2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1F |(63.42,-34.59,;61.95,-34.12,;60.81,-35.16,;61.62,-32.62,;60.15,-32.15,;59.83,-30.64,;60.97,-29.61,;60.65,-28.11,;59.18,-27.64,;58.86,-26.13,;57.45,-25.51,;57.6,-23.98,;59.11,-23.65,;59.88,-24.98,;61.4,-25.14,;62.18,-26.47,;63.68,-26.14,;63.84,-24.61,;62.43,-23.99,;56.12,-26.28,;56.13,-27.83,;57.46,-28.6,;54.79,-28.61,;53.45,-27.83,;53.46,-26.29,;54.78,-25.52,;54.78,-23.98,;56.11,-23.21,;53.44,-23.21,;54.77,-22.43,;62.43,-30.07,;62.76,-31.57,;64.23,-32.04,)|
Structure:
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