Reaction Details Report a problem with these data
Target
Nuclear receptor ROR-gamma
Ligand
BDBM261375
Substrate
n/a
Meas. Tech.
ROR gamma SPA Binding Assay
Temperature
298.15±n/a K
IC50
39.0±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:
BDBM261375
Synonyms:
US9708253, 33
Type:
Small organic molecule
Emp. Form.:
C35H33F9N2O5S
Mol. Mass.:
764.698
SMILES:
CN1CCC(CC1=O)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,w:8.8,wU:14.18,wD:11.11,(-10.93,1.48,;-9.66,.61,;-8.27,1.29,;-6.99,.43,;-7.1,-1.11,;-8.49,-1.78,;-9.76,-.92,;-11.15,-1.6,;-5.83,-1.97,;-5.93,-3.51,;-4.44,-1.29,;-3.16,-2.16,;-3.27,-3.69,;-2,-4.55,;-.61,-3.88,;-.5,-2.34,;-1.78,-1.48,;.16,-2.54,;1.7,-2.54,;2.47,-1.21,;1.7,.12,;.16,.12,;-.61,-1.21,;2.47,1.46,;3.8,.69,;5.14,1.46,;6.47,.69,;7.8,1.46,;7.8,3,;9.14,.69,;9.14,-.85,;7.8,-1.62,;6.47,-.85,;5.14,-1.62,;3.24,2.79,;4.01,4.12,;1.9,3.56,;4.57,2.02,;1.13,2.23,;-.2,3,;.97,3.76,;.36,.89,;-.19,-5.36,;-1.67,-5.78,;.24,-6.84,;1.29,-4.93,;1.67,-3.44,;3.15,-3.02,;4.25,-4.08,;5.73,-3.66,;3.88,-5.58,;2.4,-6,)|
Structure:
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