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BDBM130665 US8822447, 178::US9771375, Example 178

SMILES: CSc1nn(-c2ccccc2)c2cc(C=Cc3ccc(C)nc3)ccc12

InChI Key: InChIKey=BEKQXFWAIALBRG-ZHACJKMWSA-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 = 130665   
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
Ketohexokinase


(Homo sapiens (Human))
BDBM130665
PNG
(US8822447, 178 | US9771375, Example 178)
Show SMILES CSc1nn(-c2ccccc2)c2cc(C=Cc3ccc(C)nc3)ccc12
Show InChI InChI=1S/C22H19N3S/c1-16-8-9-18(15-23-16)11-10-17-12-13-20-21(14-17)25(24-22(20)26-2)19-6-4-3-5-7-19/h3-15H,1-2H3/b11-10+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HT...


US Patent US9771375 (2017)


BindingDB Entry DOI: 10.7270/Q20R9RJW
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM130665
PNG
(US8822447, 178 | US9771375, Example 178)
Show SMILES CSc1nn(-c2ccccc2)c2cc(C=Cc3ccc(C)nc3)ccc12
Show InChI InChI=1S/C22H19N3S/c1-16-8-9-18(15-23-16)11-10-17-12-13-20-21(14-17)25(24-22(20)26-2)19-6-4-3-5-7-19/h3-15H,1-2H3/b11-10+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a>1.00E+4n/an/an/an/an/a25



Janssen Pharmaceutica NV

US Patent


Assay Description
An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HT...


US Patent US8822447 (2014)


BindingDB Entry DOI: 10.7270/Q2M0443Q
More data for this
Ligand-Target Pair