Reaction Details Report a problem with these data
Target
Nuclear receptor ROR-gamma
Ligand
BDBM50545542
Substrate
n/a
Meas. Tech.
ChEMBL_1995441 (CHEMBL4629336)
EC50
380±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 RZR-gamma | Nuclear receptor subfamily 1 group F member 3 | RAR-related orphan receptor C | RORG_MOUSE | Retinoid-related orphan receptor-gamma | Rorc | Rorg | TOR | Thor | Thymus orphan receptor
Type:
PROTEIN
Mol. Mass.:
58133.31
Organism:
Mus musculus
Description:
ChEMBL_103664
Residue:
516
Sequence:
MDRAPQRHHRTSRELLAAKKTHTSQIEVIPCKICGDKSSGIHYGVITCEGCKGFFRRSQQCNVAYSCTRQQNCPIDRTSRNRCQHCRLQKCLALGMSRDAVKFGRMSKKQRDSLHAEVQKQLQQQQQQEQVAKTPPAGSRGADTLTYTLGLSDGQLPLGASPDLPEASACPPGLLRASGSGPPYSNTLAKTEVQGASCHLEYSPERGKAEGRDSIYSTDGQLTLGRCGLRFEETRHPELGEPEQGPDSHCIPSFCSAPEVPYASLTDIEYLVQNVCKSFRETCQLRLEDLLRQRTNLFSREEVTSYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIILLTAGAMEVVLVRMCRAYNANNHTVFFEGKYGGVELFRALGCSELISSIFDFSHFLSALCFSEDEIALYTALVLINANRPGLQEKRRVEHLQYNLELAFHHHLCKTHRQGLLAKLPPKGKLRSLCSQHVEKLQIFQHLHPIVVQAAFPPLYKELFSTDVESPEGLSK
  
Inhibitor
Name:
BDBM50545542
Synonyms:
CHEMBL4641912
Type:
Small organic molecule
Emp. Form.:
C35H34F5NO6S
Mol. Mass.:
691.705
SMILES:
[H][C@@]12CCc3cc(OCc4c(F)cccc4C(F)(F)F)ccc3[C@@]1(CCN2C(=O)[C@@]1(C)CC[C@@H](CC1)C(O)=O)S(=O)(=O)c1ccc(F)cc1 |r,wU:33.40,1.0,23.43,wD:29.32,(25.68,-18.35,;24.36,-17.58,;24.36,-19.14,;23.01,-19.91,;21.68,-19.13,;20.3,-20.06,;18.97,-19.29,;17.63,-20.06,;16.29,-19.28,;14.96,-20.06,;14.96,-21.59,;16.3,-22.35,;13.64,-22.36,;12.3,-21.59,;12.3,-20.05,;13.63,-19.28,;13.64,-17.74,;12.3,-16.97,;14.97,-16.98,;13.63,-16.2,;18.97,-17.74,;20.29,-16.98,;21.68,-17.58,;23.02,-16.8,;23.11,-15.44,;24.61,-15.11,;25.39,-16.44,;26.92,-16.59,;27.82,-15.35,;27.55,-18,;28.3,-16.66,;26.65,-19.24,;27.27,-20.64,;28.8,-20.8,;29.71,-19.56,;29.08,-18.14,;29.43,-22.21,;28.52,-23.46,;30.96,-22.37,;21.86,-15.87,;20.53,-15.09,;20.53,-16.63,;22.26,-14.38,;23.75,-13.99,;24.14,-12.51,;23.06,-11.41,;23.46,-9.92,;21.56,-11.82,;21.17,-13.3,)|
Structure:
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