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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 = 'BDBM332479'   
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)
BDBM332479
PNG
(4-(6-(5-bromooxazol-2-yl)-1-(2-chloro-6-(trifluoro...)
Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(ccc23)-c2ncc(Br)o2)c(F)c1
Show InChI InChI=1S/C25H11BrClF4N3O4/c26-19-10-32-22(38-19)11-4-7-14-18(9-11)34(23(35)20-15(25(29,30)31)2-1-3-16(20)27)33-21(14)13-6-5-12(24(36)37)8-17(13)28/h1-10H,(H,36,37)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 26n/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))
BDBM332479
PNG
(4-(6-(5-bromooxazol-2-yl)-1-(2-chloro-6-(trifluoro...)
Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(ccc23)-c2ncc(Br)o2)c(F)c1
Show InChI InChI=1S/C25H11BrClF4N3O4/c26-19-10-32-22(38-19)11-4-7-14-18(9-11)34(23(35)20-15(25(29,30)31)2-1-3-16(20)27)33-21(14)13-6-5-12(24(36)37)8-17(13)28/h1-10H,(H,36,37)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 26n/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