Reaction Details Report a problem with these data
Target
Nuclear receptor ROR-gamma
Ligand
BDBM317849
Substrate
n/a
Meas. Tech.
Binding Assay
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  US9624217 Publication Date 4/18/2017 
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:
BDBM317849
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 20 | US10807980, Compound 20 | US11535614, Compound 20 | US9624217, Compound 2
Type:
Small organic molecule
Emp. Form.:
C28H36F3N3O3S
Mol. Mass.:
551.664
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)cc1 |r,wU:26.29,wD:23.22,17.17,(10.83,-2.3,;9.5,-3.07,;8.16,-2.3,;8.93,-.96,;7.39,-3.63,;6.83,-1.53,;5.5,-2.3,;4.16,-1.53,;4.16,.01,;2.83,.78,;1.49,.01,;.16,.78,;.16,2.32,;-1.17,.01,;-1.17,-1.53,;-2.51,-2.3,;-3.84,-1.53,;-5.3,-2,;-5.7,-3.49,;-7.19,-3.89,;-4.61,-4.58,;-6.21,-.76,;-7.75,-.76,;-8.52,.58,;-7.75,1.91,;-8.52,3.24,;-10.06,3.24,;-10.83,1.91,;-10.06,.58,;-10.83,4.58,;-12.37,4.58,;-10.06,5.91,;-9.29,4.58,;-5.3,.49,;-3.84,.01,;-2.51,.78,;5.5,.78,;6.83,.01,)|
Structure:
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