Reaction Details Report a problem with these data
Target
Nuclear receptor ROR-gamma
Ligand
BDBM261367
Substrate
n/a
Meas. Tech.
ROR gamma SPA Binding Assay
Temperature
298.15±n/a K
IC50
91.0±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:
BDBM261367
Synonyms:
US9708253, 25
Type:
Small organic molecule
Emp. Form.:
C34H31F9N2O5S
Mol. Mass.:
750.671
SMILES:
CC(=O)N1CC(C1)C(=O)N[C@H]1CC[C@@](CC1)(c1ccc(cc1)C(OCc1c(F)cccc1F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |r,wU:10.10,wD:13.17,(2.26,-14.32,;.92,-13.55,;-.41,-14.32,;.92,-12.01,;2.01,-10.92,;.92,-9.83,;-.16,-10.92,;.92,-8.29,;-.41,-7.52,;2.26,-7.52,;2.26,-5.98,;.92,-5.21,;.92,-3.67,;2.26,-2.9,;3.59,-3.67,;3.59,-5.21,;1.27,-1.72,;1.79,-.28,;.8,.9,;-.71,.63,;-1.24,-.81,;-.25,-1.99,;-1.7,1.81,;-2.69,2.99,;-4.21,2.73,;-5.2,3.91,;-6.71,3.64,;-7.24,2.19,;-7.7,4.82,;-7.18,6.27,;-5.66,6.53,;-4.67,5.35,;-3.15,5.62,;-2.88,.82,;-4.06,-.17,;-1.89,-.36,;-3.87,2,;-.52,2.8,;.66,3.79,;.47,1.62,;-1.51,3.98,;3.25,-1.72,;2.07,-.74,;4.43,-2.71,;4.24,-.55,;3.71,.9,;4.7,2.08,;6.22,1.81,;7.21,2.99,;6.74,.37,;5.75,-.81,)|
Structure:
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