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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 = 'BDBM332486'   
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)
BDBM332486
PNG
(4-[1-{[2-chloro- 6- (trifluoromethyl) phenyl]carbo...)
Show SMILES Cn1cncc1-c1ccc2c(nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C26H16ClF3N4O3/c1-33-13-31-12-21(33)16-9-10-17-20(11-16)34(32-23(17)14-5-7-15(8-6-14)25(36)37)24(35)22-18(26(28,29)30)3-2-4-19(22)27/h2-13H,1H3,(H,36,37)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 5.61E+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))
BDBM332486
PNG
(4-[1-{[2-chloro- 6- (trifluoromethyl) phenyl]carbo...)
Show SMILES Cn1cncc1-c1ccc2c(nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C26H16ClF3N4O3/c1-33-13-31-12-21(33)16-9-10-17-20(11-16)34(32-23(17)14-5-7-15(8-6-14)25(36)37)24(35)22-18(26(28,29)30)3-2-4-19(22)27/h2-13H,1H3,(H,36,37)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 5.61E+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