Reaction Details Report a problem with these data
Target
Nuclear receptor ROR-gamma
Ligand
BDBM342077
Substrate
n/a
Meas. Tech.
SPA Binding Assay
IC50
35.0±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:
BDBM342077
Synonyms:
US9771320, Example 311
Type:
Small organic molecule
Emp. Form.:
C29H25F7N2O4S
Mol. Mass.:
630.574
SMILES:
OC(c1ccc(cc1)[C@]1(C[C@@H](C1)C(=O)N1CCC(C1)c1ccncc1)S(=O)(=O)c1ccc(F)cc1)(C(F)(F)F)C(F)(F)F |r,w:17.21,wU:8.8,wD:10.13,(-4.11,5.24,;-3.02,4.15,;-1.93,3.06,;-.44,3.46,;.65,2.37,;.25,.88,;-1.24,.48,;-2.33,1.57,;1.34,-.21,;2.43,-1.3,;1.34,-2.39,;.25,-1.3,;1.34,-3.93,;2.67,-4.7,;.01,-4.7,;-.16,-6.23,;-1.66,-6.55,;-2.43,-5.22,;-1.4,-4.07,;-3.96,-5.05,;-4.87,-6.3,;-6.4,-6.14,;-7.03,-4.73,;-6.12,-3.49,;-4.59,-3.65,;2.43,.88,;3.52,1.97,;1.34,1.97,;3.52,-.21,;5,.19,;6.09,-.9,;5.7,-2.39,;6.78,-3.48,;4.21,-2.79,;3.12,-1.7,;-1.93,5.24,;-.84,6.32,;-.84,4.15,;-3.02,6.32,;-4.11,3.06,;-5.19,1.97,;-5.19,4.15,;-3.02,1.97,)|
Structure:
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