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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 = 'BDBM332429'   
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)
BDBM332429
PNG
(4-(1-(2- (dimethyl- amino)-6- methyl- benzoyl)-1H-...)
Show SMILES CN(C)c1cccc(C)c1C(=O)n1nc(-c2ccc(cc2F)C(O)=O)c2ncccc12
Show InChI InChI=1S/C23H19FN4O3/c1-13-6-4-7-17(27(2)3)19(13)22(29)28-18-8-5-11-25-21(18)20(26-28)15-10-9-14(23(30)31)12-16(15)24/h4-12H,1-3H3,(H,30,31)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 40n/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))
BDBM332429
PNG
(4-(1-(2- (dimethyl- amino)-6- methyl- benzoyl)-1H-...)
Show SMILES CN(C)c1cccc(C)c1C(=O)n1nc(-c2ccc(cc2F)C(O)=O)c2ncccc12
Show InChI InChI=1S/C23H19FN4O3/c1-13-6-4-7-17(27(2)3)19(13)22(29)28-18-8-5-11-25-21(18)20(26-28)15-10-9-14(23(30)31)12-16(15)24/h4-12H,1-3H3,(H,30,31)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 40n/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