Reaction Details Report a problem with these data
Target
Nuclear receptor ROR-gamma
Ligand
BDBM50506052
Substrate
n/a
Meas. Tech.
ChEMBL_1824704 (CHEMBL4324468)
IC50
4.0±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:
BDBM50506052
Synonyms:
CHEMBL4446191
Type:
Small organic molecule
Emp. Form.:
C22H22Cl3N3O3
Mol. Mass.:
482.787
SMILES:
CC(C)Cc1nc(-c2ccc(Cl)o2)n(c1C)-c1c(Cl)ccc(N2CC(C2)C(O)=O)c1Cl |(67.2,-18.88,;67.96,-17.55,;69.5,-17.55,;67.19,-16.22,;65.66,-16.22,;64.89,-17.55,;63.38,-17.23,;62.24,-18.27,;62.4,-19.8,;61,-20.43,;59.96,-19.29,;58.43,-19.46,;60.73,-17.96,;63.21,-15.7,;64.63,-15.08,;64.95,-13.57,;61.88,-14.93,;61.89,-13.39,;63.22,-12.63,;60.55,-12.62,;59.22,-13.39,;59.22,-14.94,;57.89,-15.71,;56.41,-15.32,;56.01,-16.81,;57.5,-17.2,;54.68,-17.58,;53.35,-16.82,;54.69,-19.12,;60.56,-15.7,;59.21,-16.46,)|
Structure:
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