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BDBM332447 4-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-6-(N-methylacetamido)-1H-indazol-3-yl)-3-fluorobenzoic acid (5B)::US10196354, Example 5B::US9745265, 5B

SMILES: CN(C(C)=O)c1ccc2c(nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)-c1ccc(cc1F)C(O)=O

InChI Key: InChIKey=FICCBHFYEHKBFR-UHFFFAOYSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 332447   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332447
PNG
(4-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-6-(N-me...)
Show SMILES CN(C(C)=O)c1ccc2c(nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)-c1ccc(cc1F)C(O)=O
Show InChI InChI=1S/C25H16ClF4N3O4/c1-12(34)32(2)14-7-9-16-20(11-14)33(23(35)21-17(25(28,29)30)4-3-5-18(21)26)31-22(16)15-8-6-13(24(36)37)10-19(15)27/h3-11H,1-2H3,(H,36,37)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 153n/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))
BDBM332447
PNG
(4-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-6-(N-me...)
Show SMILES CN(C(C)=O)c1ccc2c(nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)-c1ccc(cc1F)C(O)=O
Show InChI InChI=1S/C25H16ClF4N3O4/c1-12(34)32(2)14-7-9-16-20(11-14)33(23(35)21-17(25(28,29)30)4-3-5-18(21)26)31-22(16)15-8-6-13(24(36)37)10-19(15)27/h3-11H,1-2H3,(H,36,37)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 153n/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