Reaction Details Report a problem with these data
Target
Nuclear receptor ROR-gamma
Ligand
BDBM341975
Substrate
n/a
Meas. Tech.
SPA Binding Assay
IC50
28.0±n/a nM
Citation
 Duan, J; Dhar, TG; Jiang, B; Lu, Z; Karmakar, A; Gupta, AK; Weigelt, CA Carbocyclic sulfone RORγ modulators US Patent  US9771320 Publication Date 9/26/2017 
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:
BDBM341975
Synonyms:
US9771320, Example 209
Type:
Small organic molecule
Emp. Form.:
C28H22F9NO4S
Mol. Mass.:
639.529
SMILES:
CNC(=O)[C@H]1C[C@@](C1)(c1ccc(cc1)C(OCc1c(F)cccc1F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |r,wU:6.8,wD:4.3,(-.83,-9.54,;-.83,-8,;-2.16,-7.23,;-3.5,-8,;-2.16,-5.69,;-1.07,-4.61,;-2.16,-3.52,;-3.25,-4.61,;-1.07,-2.43,;.41,-2.83,;1.5,-1.74,;1.1,-.25,;-.38,.15,;-1.47,-.94,;2.19,.84,;3.28,1.93,;2.88,3.42,;3.97,4.5,;3.57,5.99,;2.09,6.39,;4.66,7.08,;6.15,6.68,;6.55,5.19,;5.46,4.11,;5.86,2.62,;3.28,-.25,;4.37,-1.34,;2.19,-1.34,;4.37,.84,;1.1,1.93,;.01,3.02,;.01,.84,;2.19,3.02,;-3.25,-2.43,;-4.34,-3.52,;-2.16,-1.34,;-4.34,-1.34,;-5.83,-1.74,;-6.92,-.65,;-6.52,.84,;-7.61,1.93,;-5.03,1.24,;-3.94,.15,)|
Structure:
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