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Target
Nuclear receptor ROR-gamma
Ligand
BDBM392136
Substrate
n/a
Meas. Tech.
ChEMBL_1711300 (CHEMBL4121349)
IC50
0.710000±n/a nM
Citation
 Gege, C; Cummings, MD; Albers, M; Kinzel, O; Kleymann, G; Schlüter, T; Steeneck, C; Nelen, MI; Milligan, C; Spurlino, J; Xue, X; Leonard, K; Edwards, JP; Fourie, A; Goldberg, SD; Hoffmann, T Identification and biological evaluation of thiazole-based inverse agonists of ROR?t. Bioorg Med Chem Lett 28:1446-1455 (2018) [PubMed]  Article 
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:
BDBM392136
Synonyms:
US10301272, Example 14/6
Type:
Small organic molecule
Emp. Form.:
C31H39N3O5S2
Mol. Mass.:
597.788
SMILES:
CCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12 |r,wU:28.29,wD:30.34,(9.88,-3.89,;9.88,-2.35,;8.54,-1.58,;8.54,-3.12,;9.88,-.81,;7.21,-.81,;7.21,.73,;8.75,.73,;7.21,2.27,;5.67,.73,;4.9,-.6,;3.36,-.6,;2.59,.73,;1.05,.73,;.14,1.98,;-1.32,1.5,;-1.32,-.04,;.14,-.52,;.54,-2,;-.55,-3.09,;-2.03,-2.69,;-3.12,-3.78,;-2.72,-5.27,;-1.24,-5.67,;-.15,-4.58,;-2.65,2.27,;-2.65,3.81,;-3.99,1.5,;-5.32,2.27,;-6.81,1.87,;-7.21,3.36,;-5.72,3.76,;-8.54,4.13,;-8.54,5.67,;-9.88,3.36,;3.36,2.06,;2.59,3.4,;3.36,4.73,;4.9,4.73,;5.67,3.4,;4.9,2.06,)|
Structure:
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