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Target
Nuclear receptor ROR-gamma
Ligand
BDBM329645
Substrate
n/a
Meas. Tech.
Binding Assay
Ki
<100±n/a nM
Citation
 Claremon, DA; Dillard, LW; Dong, C; Fan, Y; Lotesta, SD; Marcus, A; Singh, SB; Tice, CM; Yuan, J; Zhao, W; Zhuang, L Dihydropyrrolopyridine inhibitors of ROR-gamma US Patent  US9663515 Publication Date 5/30/2017 
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:
BDBM329645
Synonyms:
(S)-7-ethyl-N¿((R)-1-(4-(ethylsulfonyl)phenyl)-2-methoxyethyl)-6-((trans-4-(trifluoromethyl)cyclohexyl)methyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide | US11001583, Compound 1 | US9663515, Compound 1
Type:
Small organic molecule
Emp. Form.:
C29H38F3N3O4S
Mol. Mass.:
581.69
SMILES:
CC[C@@H]1N(C[C@H]2CC[C@@H](CC2)C(F)(F)F)Cc2cc(cnc12)C(=O)N[C@@H](COC)c1ccc(cc1)S(=O)(=O)CC |r,wU:25.27,8.11,wD:2.1,5.4,(-5.94,-18.02,;-4.43,-17.7,;-3.95,-16.24,;-4.86,-14.99,;-6.4,-14.99,;-7.17,-13.66,;-6.4,-12.33,;-7.17,-10.99,;-8.71,-10.99,;-9.48,-12.33,;-8.71,-13.66,;-9.48,-9.66,;-8.71,-8.32,;-11.02,-9.66,;-10.25,-8.32,;-3.95,-13.75,;-2.49,-14.22,;-1.16,-13.45,;.18,-14.22,;.18,-15.76,;-1.16,-16.53,;-2.49,-15.76,;1.51,-13.45,;1.51,-11.91,;2.85,-14.22,;4.18,-13.45,;4.18,-11.91,;5.51,-11.14,;5.51,-9.6,;5.51,-14.22,;5.51,-15.76,;6.85,-16.53,;7.91,-15.61,;8.18,-14.22,;6.85,-13.45,;9.11,-16.3,;8.42,-17.5,;9.8,-15.1,;10.3,-16.99,;11.5,-16.3,)|
Structure:
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