Reaction Details Report a problem with these data
Target
Nuclear receptor ROR-gamma
Ligand
BDBM50506049
Substrate
n/a
Meas. Tech.
ChEMBL_1824704 (CHEMBL4324468)
IC50
5.0±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:
BDBM50506049
Synonyms:
CHEMBL4466072
Type:
Small organic molecule
Emp. Form.:
C23H21Cl3F3N3O3
Mol. Mass.:
550.785
SMILES:
Cc1c(nc(-c2ccc(Cl)o2)n1-c1c(Cl)ccc(NCC(C)(C)C(O)=O)c1Cl)C1(CC1)C(F)(F)F |(39.4,-36.32,;39.08,-37.83,;40.11,-38.98,;39.34,-40.31,;37.83,-39.99,;36.69,-41.03,;36.85,-42.56,;35.45,-43.19,;34.42,-42.05,;32.89,-42.21,;35.18,-40.71,;37.67,-38.46,;36.33,-37.69,;36.34,-36.15,;37.68,-35.38,;35.01,-35.37,;33.67,-36.15,;33.68,-37.7,;32.34,-38.47,;31.01,-37.7,;29.67,-38.48,;29.68,-40.02,;28.34,-39.24,;28.34,-37.71,;27.01,-38.48,;28.34,-36.17,;35.01,-38.45,;33.66,-39.21,;41.64,-38.97,;41.64,-37.43,;42.97,-38.19,;42.42,-40.31,;43.96,-40.3,;41.65,-41.64,;43.18,-41.64,)|
Structure:
Search PDB for entries with ligand similarity: