Reaction Details Report a problem with these data
Target
Nuclear receptor ROR-gamma
Ligand
BDBM50105991
Substrate
n/a
Meas. Tech.
ChEMBL_1506250 (CHEMBL3599134)
EC50
12±n/a nM
Citation
 Wang, T; Banerjee, D; Bohnert, T; Chao, J; Enyedy, I; Fontenot, J; Guertin, K; Jones, H; Lin, EY; Marcotte, D; Talreja, T; Van Vloten, K Discovery of novel pyrazole-containing benzamides as potent ROR¿ inverse agonists. Bioorg Med Chem Lett 25:2985-90 (2015) [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:
BDBM50105991
Synonyms:
CHEMBL3598060
Type:
Small organic molecule
Emp. Form.:
C30H33ClFN5O3
Mol. Mass.:
569.085
SMILES:
[2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(cc1N1CC2CC2C1)-c1cc(NC(=O)[C@H]2C[C@H](O)C2)nn1C(C)C |r,wU:33.36,wD:35.39,(.26,3.23,;1.33,3.85,;.26,4.46,;1.32,4.88,;2.66,3.08,;2.67,1.54,;3.73,.93,;1.33,.77,;1.33,-.77,;2.4,-1.39,;,-1.54,;-1.33,-.77,;-1.33,.77,;,1.54,;,2.77,;4,3.86,;5.33,3.09,;6.66,3.86,;6.66,5.4,;5.33,6.17,;4,5.4,;2.66,6.17,;1.44,5.49,;.22,6.2,;.22,7.6,;1.43,8.27,;2.65,7.56,;8,6.17,;8.14,7.69,;9.64,8.01,;10.27,9.42,;11.8,9.58,;12.53,8.58,;12.43,10.98,;11.85,12.37,;13.29,12.93,;13.79,14.05,;13.85,11.49,;10.42,6.68,;9.39,5.53,;9.7,4.03,;10.87,3.64,;8.78,3.21,)|
Structure:
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