Reaction Details Report a problem with these data
Target
Nuclear receptor ROR-gamma
Ligand
BDBM416442
Substrate
n/a
Meas. Tech.
Radio-Ligand RORgamma Binding Assay (Assay 1)
Ki
<100±n/a nM
Citation
 Claremon, DA; Dillard, LW; Fan, Y; Lotesta, SD; Singh, SB; Tice, CM; Zhao, W; Zhuang, L Substituted indoles as modulators of ROR-gamma US Patent  US10301261 Publication Date 5/28/2019 
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:
BDBM416442
Synonyms:
1-cyclopropyl-N-(4-(ethylsulfonyl)benzyl)-2-(((1r,4r)-4-(trifluoromethyl)cyclohexyl)methyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide | US10301261, Compound AI-1
Type:
Small organic molecule
Emp. Form.:
C28H32F3N3O3S
Mol. Mass.:
547.632
SMILES:
CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3n(C4CC4)c(CC4CC[C@@H](CC4)C(F)(F)F)cc3c2)cc1 |r,wD:26.30,(5.51,-31.31,;4.18,-32.08,;2.84,-31.31,;2.07,-32.64,;3.61,-29.98,;1.51,-30.54,;.13,-31.28,;-1.21,-30.51,;-1.21,-28.97,;-2.54,-28.2,;-3.87,-28.97,;-5.21,-28.2,;-5.21,-26.66,;-6.54,-28.97,;-6.54,-30.51,;-7.88,-31.28,;-9.21,-30.51,;-10.67,-30.99,;-11.07,-32.47,;-12.16,-33.56,;-10.67,-33.96,;-11.58,-29.74,;-13.07,-30.14,;-13.84,-28.81,;-15.38,-28.81,;-16.15,-27.47,;-15.38,-26.14,;-13.84,-26.14,;-13.07,-27.47,;-16.15,-24.81,;-15.38,-23.47,;-17.69,-24.81,;-16.92,-23.47,;-10.67,-28.5,;-9.21,-28.97,;-7.88,-28.2,;.13,-28.2,;1.46,-28.97,)|
Structure:
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