Reaction Details Report a problem with these data
Target
Nuclear receptor ROR-gamma
Ligand
BDBM412666
Substrate
n/a
Meas. Tech.
Radio-Ligand RORgamma Binding Assay (Assay 1)
Ki
<100±n/a nM
Citation
 Claremon, DA; Dillard, LW; Dong, C; Fan, Y; Jia, L; Liu, Z; Lotesta, SD; Marcus, A; Singh, SB; Tice, CM; Yuan, J; Zhao, W; Zheng, Y; Zhuang, L Dihydropyrrolopyridine inhibitors of ROR-gamma US Patent  US10807980 Publication Date 10/20/2020 
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:
BDBM412666
Synonyms:
(S)-N-((5-(ethylsulfonyl)pyridin-2-yl)methyl)-7-isopropyl-6-((trans-4-(trifluoromethyl)cyclohexyl)methyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide | US10399976, Compound 2 | US10807980, Compound 2 | US11535614, Compound 2
Type:
Small organic molecule
Emp. Form.:
C27H35F3N4O3S
Mol. Mass.:
552.652
SMILES:
CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3[C@H](C(C)C)N(C[C@H]4CC[C@@H](CC4)C(F)(F)F)Cc3c2)nc1 |r,wU:26.29,wD:17.17,23.22,(9.73,-1.18,;8.39,-1.95,;7.06,-1.18,;6.29,-2.52,;7.83,.15,;5.72,-.41,;5.68,1.15,;4.34,1.93,;3.01,1.15,;1.68,1.92,;.34,1.15,;-.99,1.92,;-.99,3.46,;-2.33,1.15,;-2.33,-.39,;-3.66,-1.16,;-4.99,-.39,;-6.46,-.86,;-6.86,-2.35,;-5.77,-3.44,;-8.34,-2.75,;-7.36,.38,;-8.9,.38,;-9.67,1.72,;-8.9,3.05,;-9.67,4.39,;-11.21,4.39,;-11.98,3.05,;-11.21,1.72,;-11.98,5.72,;-13.52,5.72,;-11.21,7.05,;-10.44,5.72,;-6.46,1.63,;-4.99,1.15,;-3.66,1.92,;3.01,-.39,;4.34,-1.16,)|
Structure:
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