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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 = 'BDBM332519'   
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)
BDBM332519
PNG
(4-(1-(2-chloro-6- cyclopropylbenzoyl)-1H- pyrrolo[...)
Show SMILES OC(=O)c1cc(F)c(-c2cn(C(=O)c3c(Cl)cccc3C3CC3)c3cccnc23)c(F)c1
Show InChI InChI=1S/C24H15ClF2N2O3/c25-16-4-1-3-14(12-6-7-12)20(16)23(30)29-11-15(22-19(29)5-2-8-28-22)21-17(26)9-13(24(31)32)10-18(21)27/h1-5,8-12H,6-7H2,(H,31,32)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 8n/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))
BDBM332519
PNG
(4-(1-(2-chloro-6- cyclopropylbenzoyl)-1H- pyrrolo[...)
Show SMILES OC(=O)c1cc(F)c(-c2cn(C(=O)c3c(Cl)cccc3C3CC3)c3cccnc23)c(F)c1
Show InChI InChI=1S/C24H15ClF2N2O3/c25-16-4-1-3-14(12-6-7-12)20(16)23(30)29-11-15(22-19(29)5-2-8-28-22)21-17(26)9-13(24(31)32)10-18(21)27/h1-5,8-12H,6-7H2,(H,31,32)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 8n/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