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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 = 'BDBM332529'   
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)
BDBM332529
PNG
(4-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-6-(oxet...)
Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(ccc23)C2COC2)c(F)c1
Show InChI InChI=1S/C25H15ClF4N2O4/c26-18-3-1-2-17(25(28,29)30)21(18)23(33)32-20-9-12(14-10-36-11-14)4-7-16(20)22(31-32)15-6-5-13(24(34)35)8-19(15)27/h1-9,14H,10-11H2,(H,34,35)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 784n/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))
BDBM332529
PNG
(4-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-6-(oxet...)
Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(ccc23)C2COC2)c(F)c1
Show InChI InChI=1S/C25H15ClF4N2O4/c26-18-3-1-2-17(25(28,29)30)21(18)23(33)32-20-9-12(14-10-36-11-14)4-7-16(20)22(31-32)15-6-5-13(24(34)35)8-19(15)27/h1-9,14H,10-11H2,(H,34,35)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 784n/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