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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 = 'BDBM332500'   
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)
BDBM332500
PNG
(4-(1-{[2-chloro-6- (trifluoromethyl) phenyl]carbon...)
Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cc(ccc12)-c1cccs1
Show InChI InChI=1S/C26H14ClF3N2O3S/c27-19-4-1-3-18(26(28,29)30)22(19)24(33)32-20-13-16(21-5-2-12-36-21)10-11-17(20)23(31-32)14-6-8-15(9-7-14)25(34)35/h1-13H,(H,34,35)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a>1.00E+4n/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))
BDBM332500
PNG
(4-(1-{[2-chloro-6- (trifluoromethyl) phenyl]carbon...)
Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cc(ccc12)-c1cccs1
Show InChI InChI=1S/C26H14ClF3N2O3S/c27-19-4-1-3-18(26(28,29)30)22(19)24(33)32-20-13-16(21-5-2-12-36-21)10-11-17(20)23(31-32)14-6-8-15(9-7-14)25(34)35/h1-13H,(H,34,35)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a>1.00E+4n/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