Reaction Details Report a problem with these data
Target
Nuclear receptor ROR-gamma
Ligand
BDBM317892
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:
BDBM317892
Synonyms:
US10399976, Compound 45 | US10807980, Compound 45 | US11535614, Compound 45 | US9624217, Compound 45
Type:
Small organic molecule
Emp. Form.:
C28H39N3O4S
Mol. Mass.:
513.692
SMILES:
CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3[C@H](C(C)C)N(C[C@H]4CC[C@@H](CC4)OC)Cc3c2)cc1 |r,wU:26.29,wD:23.22,17.17,(11.42,-.96,;9.88,-.96,;9.11,-2.3,;10.44,-3.07,;8.34,-3.63,;7.78,-1.53,;6.44,-2.3,;5.11,-1.53,;5.11,.01,;3.78,.78,;2.44,.01,;1.11,.78,;1.11,2.32,;-.22,.01,;-.22,-1.53,;-1.56,-2.3,;-2.89,-1.53,;-4.36,-2,;-4.75,-3.49,;-6.24,-3.89,;-3.67,-4.58,;-5.26,-.76,;-6.8,-.76,;-7.57,.58,;-6.8,1.91,;-7.57,3.24,;-9.11,3.24,;-9.88,1.91,;-9.11,.58,;-9.88,4.58,;-11.42,4.58,;-4.36,.49,;-2.89,.01,;-1.56,.78,;6.44,.78,;7.78,.01,)|
Structure:
Search PDB for entries with ligand similarity: