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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 = 'BDBM332457'   
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)
BDBM332457
PNG
(4-(1-(2-chloro-6- (trifluoromethyl) benzoyl)-6-(3-...)
Show SMILES CN1CCN(C1=O)c1ccc2c(nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)-c1ccc(cc1F)C(O)=O
Show InChI InChI=1S/C26H17ClF4N4O4/c1-33-9-10-34(25(33)39)14-6-8-16-20(12-14)35(23(36)21-17(26(29,30)31)3-2-4-18(21)27)32-22(16)15-7-5-13(24(37)38)11-19(15)28/h2-8,11-12H,9-10H2,1H3,(H,37,38)
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 1.51E+3n/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))
BDBM332457
PNG
(4-(1-(2-chloro-6- (trifluoromethyl) benzoyl)-6-(3-...)
Show SMILES CN1CCN(C1=O)c1ccc2c(nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)-c1ccc(cc1F)C(O)=O
Show InChI InChI=1S/C26H17ClF4N4O4/c1-33-9-10-34(25(33)39)14-6-8-16-20(12-14)35(23(36)21-17(26(29,30)31)3-2-4-18(21)27)32-22(16)15-7-5-13(24(37)38)11-19(15)28/h2-8,11-12H,9-10H2,1H3,(H,37,38)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 1.51E+3n/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