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BDBM332474 4-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-6-ethynyl-1H-indazol-3-yl)benzoic acid (14A)::US10196354, Example 14A::US9745265, 14A

SMILES: OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cc(ccc12)C#C

InChI Key: InChIKey=KIKXTRLDPJWURJ-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 = 332474   
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)
BDBM332474
PNG
(4-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-6-ethyn...)
Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cc(ccc12)C#C
Show InChI InChI=1S/C24H12ClF3N2O3/c1-2-13-6-11-16-19(12-13)30(29-21(16)14-7-9-15(10-8-14)23(32)33)22(31)20-17(24(26,27)28)4-3-5-18(20)25/h1,3-12H,(H,32,33)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 137n/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))
BDBM332474
PNG
(4-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-6-ethyn...)
Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cc(ccc12)C#C
Show InChI InChI=1S/C24H12ClF3N2O3/c1-2-13-6-11-16-19(12-13)30(29-21(16)14-7-9-15(10-8-14)23(32)33)22(31)20-17(24(26,27)28)4-3-5-18(20)25/h1,3-12H,(H,32,33)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 137n/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