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BDBM332511 4-(5-acetamido-1-(2-chloro-6-(trifluoromethyl)-benzoyl)-1H-pyrrolo[2,3-c]pyridin-3-yl)-3-fluorobenzoic acid (30A) and 4-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-5-(methylamino)-1H-pyrrolo[2,3-c]pyridin-3-yl)-3-fluorobenzoic acid (30B)::US10196354, Example 30A::US9745265, 30A

SMILES: CC(=O)Nc1cc2c(cn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2cn1)-c1ccc(cc1F)C(O)=O

InChI Key: InChIKey=RPWHNSYDDRMDCE-UHFFFAOYSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 332511   
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)
BDBM332511
PNG
(4-(5-acetamido-1-(2-chloro-6-(trifluoromethyl)-ben...)
Show SMILES CC(=O)Nc1cc2c(cn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2cn1)-c1ccc(cc1F)C(O)=O
Show InChI InChI=1S/C24H14ClF4N3O4/c1-11(33)31-20-8-14-15(13-6-5-12(23(35)36)7-18(13)26)10-32(19(14)9-30-20)22(34)21-16(24(27,28)29)3-2-4-17(21)25/h2-10H,1H3,(H,35,36)(H,30,31,33)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 6n/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))
BDBM332511
PNG
(4-(5-acetamido-1-(2-chloro-6-(trifluoromethyl)-ben...)
Show SMILES CC(=O)Nc1cc2c(cn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2cn1)-c1ccc(cc1F)C(O)=O
Show InChI InChI=1S/C24H14ClF4N3O4/c1-11(33)31-20-8-14-15(13-6-5-12(23(35)36)7-18(13)26)10-32(19(14)9-30-20)22(34)21-16(24(27,28)29)3-2-4-17(21)25/h2-10H,1H3,(H,35,36)(H,30,31,33)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 6n/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