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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 = 'BDBM332487'   
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)
BDBM332487
PNG
(4-[1-{[2-chloro- 6- (trifluoromethyl) phenyl]carbo...)
Show SMILES Cc1cc(cs1)-c1ccc2c(nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C27H16ClF3N2O3S/c1-14-11-18(13-37-14)17-9-10-19-22(12-17)33(32-24(19)15-5-7-16(8-6-15)26(35)36)25(34)23-20(27(29,30)31)3-2-4-21(23)28/h2-13H,1H3,(H,35,36)
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/a>1.00E+4n/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)


Article DOI: 10.1021/jm060742o
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM332487
PNG
(4-[1-{[2-chloro- 6- (trifluoromethyl) phenyl]carbo...)
Show SMILES Cc1cc(cs1)-c1ccc2c(nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C27H16ClF3N2O3S/c1-14-11-18(13-37-14)17-9-10-19-22(12-17)33(32-24(19)15-5-7-16(8-6-15)26(35)36)25(34)23-20(27(29,30)31)3-2-4-21(23)28/h2-13H,1H3,(H,35,36)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/a>1.00E+4n/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)


Article DOI: 10.1021/jm0495982
More data for this
Ligand-Target Pair