Reaction Details Report a problem with these data
Target
Nuclear receptor ROR-gamma
Ligand
BDBM50545541
Substrate
n/a
Meas. Tech.
ChEMBL_1995427 (CHEMBL4629322)
EC50
8.5±n/a nM
Citation
 Harikrishnan, LS; Gill, P; Kamau, MG; Qin, LY; Ruan, Z; O'Malley, D; Huynh, T; Stachura, S; Cavallaro, CL; Lu, Z; J-W Duan, J; Weigelt, CA; Sack, JS; Ruzanov, M; Khan, J; Gururajan, M; Wong, JJ; Huang, Y; Yarde, M; Li, Z; Chen, C; Sun, H; Borowski, V; Murtaza, A; Fink, BE Substituted benzyloxytricyclic compounds as retinoic acid-related orphan receptor gamma t (ROR?t) agonists. Bioorg Med Chem Lett 30:0 (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:
BDBM50545541
Synonyms:
CHEMBL4644213
Type:
Small organic molecule
Emp. Form.:
C34H32F5N5O4S
Mol. Mass.:
701.706
SMILES:
[H][C@@]12CCc3cc(OCc4c(F)cccc4C(F)(F)F)ccc3[C@@]1(CCN2C(=O)[C@H]1CC[C@@H](CC1)c1nn[nH]n1)S(=O)(=O)c1ccc(F)cc1 |r,wU:23.45,29.32,1.0,wD:32.39,(33.51,-12.97,;32.19,-12.21,;32.19,-13.76,;30.84,-14.53,;29.5,-13.76,;28.12,-14.68,;26.79,-13.91,;25.45,-14.68,;24.12,-13.91,;22.79,-14.68,;22.79,-16.21,;24.13,-16.98,;21.46,-16.98,;20.12,-16.21,;20.12,-14.67,;21.46,-13.9,;21.46,-12.36,;22.79,-11.6,;20.13,-11.59,;21.45,-10.82,;26.79,-12.37,;28.12,-11.6,;29.5,-12.2,;30.84,-11.42,;30.94,-10.06,;32.44,-9.73,;33.22,-11.06,;34.75,-11.22,;35.65,-9.97,;35.38,-12.62,;36.91,-12.77,;37.54,-14.18,;36.63,-15.43,;35.1,-15.26,;34.48,-13.86,;37.26,-16.83,;38.77,-17.15,;38.93,-18.69,;37.52,-19.31,;36.49,-18.17,;29.69,-10.48,;28.35,-11.25,;28.36,-9.71,;30.09,-9,;31.57,-8.61,;31.97,-7.12,;30.88,-6.03,;31.28,-4.54,;29.39,-6.44,;29,-7.92,)|
Structure:
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