Reaction Details Report a problem with these data
Target
Nuclear receptor ROR-gamma
Ligand
BDBM50506046
Substrate
n/a
Meas. Tech.
ChEMBL_1824704 (CHEMBL4324468)
IC50
21±n/a nM
Citation
 Hoegenauer, K; Kallen, J; Jiménez-Núñez, E; Strang, R; Ertl, P; Cooke, NG; Hintermann, S; Voegtle, M; Betschart, C; McKay, DJJ; Wagner, J; Ottl, J; Beerli, C; Billich, A; Dawson, J; Kaupmann, K; Streiff, M; Gobeau, N; Harlfinger, S; Stringer, R; Guntermann, C Structure-Based and Property-Driven Optimization of  J Med Chem 62:10816-10832 (2019) [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:
BDBM50506046
Synonyms:
CHEMBL4549748
Type:
Small organic molecule
Emp. Form.:
C19H13Cl3F3N3O3
Mol. Mass.:
494.679
SMILES:
Cc1c(nc(-c2ccc(Cl)o2)n1-c1c(Cl)ccc(N2CC(C2)C(O)=O)c1Cl)C(F)(F)F |(18.17,-25.5,;17.85,-27.01,;18.88,-28.15,;18.11,-29.48,;16.6,-29.16,;15.46,-30.2,;15.63,-31.73,;14.22,-32.36,;13.19,-31.22,;11.66,-31.39,;13.95,-29.89,;16.43,-27.63,;15.1,-26.86,;15.11,-25.32,;16.45,-24.56,;13.78,-24.55,;12.44,-25.32,;12.45,-26.87,;11.12,-27.65,;9.63,-27.25,;9.24,-28.74,;10.73,-29.13,;7.91,-29.51,;6.57,-28.75,;7.91,-31.05,;13.78,-27.63,;12.44,-28.39,;20.42,-28.15,;21.19,-29.48,;21.18,-26.81,;21.96,-28.15,)|
Structure:
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