Target
Nuclear receptor ROR-gamma
Ligand
BDBM329646
Substrate
n/a
Meas. Tech.
Binding Assay
Ki
<100±n/a nM
Citation
 Claremon, DADillard, LWDong, CFan, YLotesta, SDMarcus, ASingh, SBTice, CMYuan, JZhao, WZhuang, 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 | 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:
BDBM329646
Synonyms:
(R)-2-((S)-7-ethyl-6-((trans-4-(trifluoromethyl)cyclohexyl)methyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamido)-2-(4-(ethylsulfonyl)phenyl)ethyl carbamate | US11001583, Compound 2 | US9663515, Compound 2
Type:
Small organic molecule
Emp. Form.:
C29H37F3N4O5S
Mol. Mass.:
610.688
SMILES:
CC[C@@H]1N(C[C@H]2CC[C@@H](CC2)C(F)(F)F)Cc2cc(cnc12)C(=O)N[C@@H](COC(N)=O)c1ccc(cc1)S(=O)(=O)CC |r,wU:25.27,8.11,wD:2.1,5.4,(-1.61,-24.6,;-.1,-24.28,;.38,-22.82,;-.53,-21.57,;-2.07,-21.57,;-2.84,-20.24,;-2.07,-18.91,;-2.84,-17.57,;-4.38,-17.57,;-5.15,-18.91,;-4.38,-20.24,;-5.15,-16.24,;-4.38,-14.9,;-6.69,-16.24,;-5.92,-14.9,;.38,-20.33,;1.84,-20.8,;3.17,-20.03,;4.51,-20.8,;4.51,-22.34,;3.17,-23.11,;1.84,-22.34,;5.84,-20.03,;5.84,-18.49,;7.18,-20.8,;8.51,-20.03,;8.51,-18.49,;9.84,-17.72,;9.84,-16.07,;11.27,-15.25,;8.41,-15.25,;9.84,-20.8,;9.84,-22.34,;11.18,-23.11,;12.51,-22.34,;12.51,-20.8,;11.18,-20.03,;13.84,-23.11,;13.02,-24.54,;14.67,-24.54,;15.27,-22.29,;16.7,-23.11,)|
Structure:
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