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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Nuclear receptor ROR-gamma' and Ligand = 'BDBM332410'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332410
PNG
(4-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-4-formy...)
Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(C=O)c12
Show InChI InChI=1S/C23H12ClF3N2O4/c24-16-5-2-4-15(23(25,26)27)19(16)21(31)29-17-6-1-3-14(11-30)18(17)20(28-29)12-7-9-13(10-8-12)22(32)33/h1-11H,(H,32,33)
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 49n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...


US Patent US9745265 (2017)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM332410
PNG
(4-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-4-formy...)
Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(C=O)c12
Show InChI InChI=1S/C23H12ClF3N2O4/c24-16-5-2-4-15(23(25,26)27)19(16)21(31)29-17-6-1-3-14(11-30)18(17)20(28-29)12-7-9-13(10-8-12)22(32)33/h1-11H,(H,32,33)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 49n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US10196354 (2019)

More data for this
Ligand-Target Pair