Reaction Details Report a problem with these data
Target
Nuclear receptor ROR-gamma
Ligand
BDBM50506047
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:
BDBM50506047
Synonyms:
CHEMBL4551475
Type:
Small organic molecule
Emp. Form.:
C19H13Cl3F3N7O
Mol. Mass.:
518.707
SMILES:
Cc1c(nc(-c2ccc(Cl)o2)n1-c1c(Cl)ccc(N2CC(C2)c2nnn[nH]2)c1Cl)C(F)(F)F |(61.88,-24.53,;61.56,-26.04,;62.59,-27.18,;61.82,-28.51,;60.31,-28.19,;59.17,-29.23,;59.34,-30.76,;57.93,-31.39,;56.9,-30.25,;55.37,-30.42,;57.66,-28.92,;60.14,-26.66,;58.81,-25.89,;58.82,-24.35,;60.16,-23.59,;57.49,-23.58,;56.15,-24.35,;56.16,-25.9,;54.83,-26.67,;53.34,-26.28,;52.95,-27.77,;54.44,-28.16,;51.62,-28.54,;51.14,-30.01,;49.6,-30.01,;49.13,-28.54,;50.37,-27.63,;57.49,-26.66,;56.15,-27.42,;64.13,-27.18,;64.9,-28.51,;64.89,-25.84,;65.67,-27.18,)|
Structure:
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