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Target
Nuclear receptor ROR-gamma
Ligand
BDBM50271671
Substrate
n/a
Meas. Tech.
ChEMBL_1711300 (CHEMBL4121349)
IC50
1.8±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:
BDBM50271671
Synonyms:
CHEMBL4127282
Type:
Small organic molecule
Emp. Form.:
C29H32F3N3O5S2
Mol. Mass.:
623.707
SMILES:
C[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12)C(F)(F)F |r,wU:25.26,wD:27.31,1.0,(22.5,-20.14,;21.77,-18.79,;20.23,-18.76,;19.42,-20.07,;20.75,-20.84,;19.42,-21.61,;17.88,-20.04,;17.07,-21.36,;15.53,-21.3,;14.8,-19.95,;13.26,-19.91,;12.39,-18.63,;10.92,-19.07,;10.87,-20.61,;12.33,-21.12,;12.76,-22.6,;11.69,-23.72,;10.2,-23.35,;9.14,-24.46,;9.57,-25.94,;11.07,-26.31,;12.14,-25.19,;9.57,-18.3,;9.57,-16.75,;8.23,-19.07,;6.9,-18.3,;5.41,-18.7,;5.01,-17.21,;6.5,-16.81,;3.67,-16.44,;2.34,-17.21,;3.67,-14.9,;15.6,-18.64,;14.87,-17.3,;15.67,-15.99,;17.21,-16.03,;17.94,-17.38,;17.14,-18.68,;22.57,-17.48,;24.11,-17.52,;21.84,-16.13,;23.33,-16.14,)|
Structure:
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