Reaction Details Report a problem with these data
Target
Nuclear receptor ROR-gamma
Ligand
BDBM50506057
Substrate
n/a
Meas. Tech.
ChEMBL_1824737 (CHEMBL4324501)
IC50
120±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:
BDBM50506057
Synonyms:
CHEMBL4444848
Type:
Small organic molecule
Emp. Form.:
C20H15Cl3F3N3O3
Mol. Mass.:
508.706
SMILES:
Cc1c(nc(-c2ccc(Cl)o2)n1-c1c(Cl)ccc(N2CC(CC(O)=O)C2)c1Cl)C(F)(F)F |(18.43,-36.34,;18.11,-37.85,;19.14,-38.99,;18.37,-40.33,;16.86,-40.01,;15.72,-41.05,;15.88,-42.58,;14.48,-43.21,;13.45,-42.07,;11.91,-42.23,;14.21,-40.73,;16.69,-38.48,;15.36,-37.71,;15.37,-36.16,;16.7,-35.4,;14.04,-35.39,;12.7,-36.16,;12.7,-37.71,;11.37,-38.49,;9.89,-38.09,;9.5,-39.58,;8.16,-40.36,;6.83,-39.59,;6.82,-38.05,;5.5,-40.36,;10.98,-39.97,;14.04,-38.48,;12.69,-39.23,;20.67,-38.99,;21.45,-40.32,;21.44,-37.65,;22.21,-38.99,)|
Structure:
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