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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Ketohexokinase' and Ligand = 'BDBM50349758'   
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))
BDBM50349758
PNG
(CHEMBL1809185 | US8822447, 52 | US9771375, Example...)
Show SMILES CCc1nn(-c2ccccc2)c2cc(ccc12)-c1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C25H26N4/c1-2-24-23-13-10-20(18-25(23)29(27-24)22-6-4-3-5-7-22)19-8-11-21(12-9-19)28-16-14-26-15-17-28/h3-13,18,26H,2,14-17H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

US Patent
n/an/a 9.80E+3n/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))
BDBM50349758
PNG
(CHEMBL1809185 | US8822447, 52 | US9771375, Example...)
Show SMILES CCc1nn(-c2ccccc2)c2cc(ccc12)-c1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C25H26N4/c1-2-24-23-13-10-20(18-25(23)29(27-24)22-6-4-3-5-7-22)19-8-11-21(12-9-19)28-16-14-26-15-17-28/h3-13,18,26H,2,14-17H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

US Patent
n/an/a 9.80E+3n/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))
BDBM50349758
PNG
(CHEMBL1809185 | US8822447, 52 | US9771375, Example...)
Show SMILES CCc1nn(-c2ccccc2)c2cc(ccc12)-c1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C25H26N4/c1-2-24-23-13-10-20(18-25(23)29(27-24)22-6-4-3-5-7-22)19-8-11-21(12-9-19)28-16-14-26-15-17-28/h3-13,18,26H,2,14-17H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 9.80E+3n/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