Reaction Details Report a problem with these data
Target
Nuclear receptor ROR-gamma
Ligand
BDBM50519893
Substrate
n/a
Meas. Tech.
ChEMBL_1878648 (CHEMBL4380042)
IC50
62600±n/a nM
Citation
 Meijer, FA; Doveston, RG; de Vries, RMJM; Vos, GM; Vos, AAA; Leysen, S; Scheepstra, M; Ottmann, C; Milroy, LG; Brunsveld, L Ligand-Based Design of Allosteric Retinoic Acid Receptor-Related Orphan Receptor ?t (ROR?t) Inverse Agonists. J Med Chem 63:241-259 (2020) [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:
BDBM50519893
Synonyms:
CHEMBL4437814
Type:
Small organic molecule
Emp. Form.:
C23H14ClF3N2O5S
Mol. Mass.:
522.881
SMILES:
OC(=O)c1ccc(cc1)S(=O)(=O)Nc1c(noc1-c1ccccc1)-c1c(Cl)cccc1C(F)(F)F |(19.75,-25.52,;18.61,-26.56,;18.95,-28.06,;17.15,-26.1,;16.01,-27.14,;14.54,-26.67,;14.22,-25.17,;15.35,-24.13,;16.81,-24.59,;12.75,-24.69,;11.73,-23.52,;13.26,-23.23,;11.62,-25.74,;10.15,-25.27,;8.91,-26.18,;7.65,-25.29,;8.11,-23.81,;9.66,-23.8,;10.56,-22.56,;12.09,-22.71,;12.98,-21.47,;12.35,-20.06,;10.81,-19.91,;9.92,-21.16,;8.93,-27.77,;10.3,-28.53,;11.66,-27.72,;10.33,-30.1,;8.97,-30.92,;7.59,-30.14,;7.57,-28.57,;6.23,-27.81,;6.22,-26.27,;4.91,-28.59,;4.89,-27.04,)|
Structure:
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