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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Ketohexokinase' and Ligand = 'BDBM50349754'   
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
Ketohexokinase


(Homo sapiens (Human))
BDBM50349754
PNG
(CHEMBL1809181 | US8822447, 55 | US9771375, Example...)
Show SMILES CCN1CCN(CC1)c1ccc2c(CC)nn(-c3ccccc3)c2c1
Show InChI InChI=1S/C21H26N4/c1-3-20-19-11-10-18(24-14-12-23(4-2)13-15-24)16-21(19)25(22-20)17-8-6-5-7-9-17/h5-11,16H,3-4,12-15H2,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

US Patent
n/an/a 1.15E+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
Ketohexokinase


(Homo sapiens (Human))
BDBM50349754
PNG
(CHEMBL1809181 | US8822447, 55 | US9771375, Example...)
Show SMILES CCN1CCN(CC1)c1ccc2c(CC)nn(-c3ccccc3)c2c1
Show InChI InChI=1S/C21H26N4/c1-3-20-19-11-10-18(24-14-12-23(4-2)13-15-24)16-21(19)25(22-20)17-8-6-5-7-9-17/h5-11,16H,3-4,12-15H2,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

US Patent
n/an/a 1.15E+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)

More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349754
PNG
(CHEMBL1809181 | US8822447, 55 | US9771375, Example...)
Show SMILES CCN1CCN(CC1)c1ccc2c(CC)nn(-c3ccccc3)c2c1
Show InChI InChI=1S/C21H26N4/c1-3-20-19-11-10-18(24-14-12-23(4-2)13-15-24)16-21(19)25(22-20)17-8-6-5-7-9-17/h5-11,16H,3-4,12-15H2,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 1.15E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair