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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 = 'BDBM332434'   
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)
BDBM332434
PNG
(4-(1-(2- chloro-6- morpholino- benzoyl)-1H- pyrazo...)
Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3N3CCOCC3)c3cccnc23)c(F)c1
Show InChI InChI=1S/C24H18ClFN4O4/c25-16-3-1-4-18(29-9-11-34-12-10-29)20(16)23(31)30-19-5-2-8-27-22(19)21(28-30)15-7-6-14(24(32)33)13-17(15)26/h1-8,13H,9-12H2,(H,32,33)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 7n/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))
BDBM332434
PNG
(4-(1-(2- chloro-6- morpholino- benzoyl)-1H- pyrazo...)
Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3N3CCOCC3)c3cccnc23)c(F)c1
Show InChI InChI=1S/C24H18ClFN4O4/c25-16-3-1-4-18(29-9-11-34-12-10-29)20(16)23(31)30-19-5-2-8-27-22(19)21(28-30)15-7-6-14(24(32)33)13-17(15)26/h1-8,13H,9-12H2,(H,32,33)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 7n/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