Reaction Details Report a problem with these data
Target
Nuclear receptor ROR-gamma
Ligand
BDBM50506051
Substrate
n/a
Meas. Tech.
ChEMBL_1824705 (CHEMBL4324469)
IC50
23±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:
BDBM50506051
Synonyms:
CHEMBL4587988
Type:
Small organic molecule
Emp. Form.:
C19H14Cl3F3N4O2
Mol. Mass.:
493.694
SMILES:
Cc1c(nc(-c2ccc(Cl)o2)n1-c1c(Cl)ccc(N2CC(C2)C(N)=O)c1Cl)C(F)(F)F |(37.14,-25.15,;36.82,-26.66,;37.85,-27.8,;37.08,-29.13,;35.57,-28.81,;34.43,-29.85,;34.6,-31.38,;33.19,-32.01,;32.16,-30.87,;30.63,-31.04,;32.92,-29.54,;35.4,-27.28,;34.07,-26.51,;34.08,-24.97,;35.42,-24.21,;32.75,-24.2,;31.41,-24.97,;31.42,-26.52,;30.09,-27.29,;28.6,-26.9,;28.21,-28.39,;29.7,-28.78,;26.88,-29.16,;25.54,-28.4,;26.88,-30.7,;32.75,-27.28,;31.41,-28.04,;39.39,-27.8,;40.16,-29.13,;40.15,-26.46,;40.93,-27.8,)|
Structure:
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