Reaction Details Report a problem with these data
Target
Nuclear receptor ROR-gamma
Ligand
BDBM261440
Substrate
n/a
Meas. Tech.
ROR gamma SPA Binding Assay
Temperature
298.15±n/a K
IC50
158±n/a nM
Comments
extracted
Citation
 Duan, J; Dhar, TG; Jiang, B; Karmakar, A; Gupta, AK; Lu, Z; Weigelt, CA Cyclohexyl sulfone RORγ modulators US Patent  US9708253 Publication Date 7/18/2017 
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:
BDBM261440
Synonyms:
US9708253, 99
Type:
Small organic molecule
Emp. Form.:
C23H22F7NO4S
Mol. Mass.:
541.479
SMILES:
CC(=O)N[C@H]1CC[C@@](CC1)(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |r,wU:4.3,wD:7.10,(-5.79,-4.1,;-5.26,-5.54,;-6.25,-6.72,;-3.74,-5.81,;-2.75,-4.63,;-3.28,-3.19,;-2.29,-2.01,;-.77,-2.27,;-.25,-3.72,;-1.24,-4.9,;-.77,-.73,;.56,.04,;.56,1.58,;-.77,2.35,;-2.11,1.58,;-2.11,.04,;-.77,3.89,;-.77,5.43,;.77,3.89,;2.31,3.89,;.77,2.35,;.77,5.43,;-2.31,3.89,;-3.85,3.89,;-2.31,5.43,;-2.31,2.35,;.74,-2.01,;.48,-.49,;1.01,-3.52,;2.26,-1.74,;2.79,-.29,;4.3,-.02,;5.29,-1.2,;6.81,-.94,;4.77,-2.65,;3.25,-2.92,)|
Structure:
Search PDB for entries with ligand similarity: