Reaction Details Report a problem with these data
Target
Nuclear receptor ROR-gamma
Ligand
BDBM50545538
Substrate
n/a
Meas. Tech.
ChEMBL_1995427 (CHEMBL4629322)
EC50
15±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:
BDBM50545538
Synonyms:
CHEMBL4637719
Type:
Small organic molecule
Emp. Form.:
C34H33F5N2O5S
Mol. Mass.:
676.693
SMILES:
[H][C@@]12CCc3cc(OCc4c(F)cccc4C(F)(F)F)ccc3[C@@]1(CCN2C(=O)[C@H]1CC[C@@H](CC1)C(N)=O)S(=O)(=O)c1ccc(F)cc1 |r,wU:23.42,29.32,1.0,wD:32.39,(35.32,-11.24,;34,-10.47,;33.99,-12.03,;32.64,-12.8,;31.31,-12.03,;29.93,-12.95,;28.59,-12.18,;27.26,-12.95,;25.93,-12.17,;24.59,-12.94,;24.6,-14.48,;25.93,-15.24,;23.27,-15.25,;21.92,-14.48,;21.93,-12.94,;23.26,-12.17,;23.26,-10.63,;24.6,-9.86,;21.93,-9.85,;23.25,-9.08,;28.6,-10.63,;29.92,-9.86,;31.31,-10.47,;32.65,-9.69,;32.74,-8.32,;34.25,-8,;35.02,-9.33,;36.55,-9.48,;37.45,-8.23,;37.19,-10.89,;38.72,-11.03,;39.35,-12.44,;38.44,-13.69,;36.91,-13.53,;36.28,-12.13,;39.07,-15.1,;38.16,-16.35,;40.6,-15.26,;31.49,-8.75,;30.15,-9.51,;30.16,-7.97,;31.89,-7.26,;33.38,-6.87,;33.78,-5.39,;32.69,-4.3,;33.09,-2.81,;31.19,-4.7,;30.8,-6.19,)|
Structure:
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