Reaction Details Report a problem with these data
Target
Nuclear receptor ROR-gamma
Ligand
BDBM362888
Substrate
n/a
Meas. Tech.
Binding Assay
Ki
<100±n/a nM
Citation
 Claremon, DA; Dillard, LW; Dong, C; Fan, Y; Jia, L; Lotesta, SD; Marcus, A; Singh, SB; Tice, CM; Yuan, J; Zhao, W; Zheng, Y; Zhuang, L Isoindoline inhibitors of ROR-gamma US Patent  US9845308 Publication Date 12/19/2017 
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:
BDBM362888
Synonyms:
US9845308, Example 12c
Type:
Small organic molecule
Emp. Form.:
C29H37F3N2O4S
Mol. Mass.:
566.675
SMILES:
CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3[C@@H](C(C)C)N(CC4CC[C@](O)(CC4)C(F)(F)F)Cc3c2)cc1 |r,wU:26.26,17.17,wD:26.30,(11.78,-2.34,;10.45,-3.11,;9.11,-2.34,;8.34,-3.67,;9.88,-1,;7.78,-1.57,;6.4,-2.31,;5.07,-1.54,;5.07,0,;3.73,.77,;2.4,0,;1.06,.77,;1.06,2.31,;-.27,0,;-.27,-1.54,;-1.6,-2.31,;-2.94,-1.54,;-4.4,-2.01,;-4.8,-3.5,;-3.71,-4.59,;-6.29,-3.9,;-5.31,-.77,;-6.85,-.77,;-7.62,.57,;-6.85,1.9,;-7.62,3.23,;-9.16,3.23,;-9.16,4.77,;-9.93,1.9,;-9.16,.57,;-10.49,4,;-11.82,3.23,;-10.49,5.54,;-10.49,2.46,;-4.4,.48,;-2.94,0,;-1.6,.77,;6.4,.77,;7.73,0,)|
Structure:
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