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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 384.4
BDBM130658

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
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))
BDBM130658
PNG
(US8822447, 167 | US9771375, Example 167)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NC(=O)C3(F)CCNCC3)ccc12
Show InChI InChI=1S/C20H21FN4OS/c1-27-18-16-8-7-14(23-19(26)20(21)9-11-22-12-10-20)13-17(16)25(24-18)15-5-3-2-4-6-15/h2-8,13,22H,9-12H2,1H3,(H,23,26)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 660n/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))
BDBM130658
PNG
(US8822447, 167 | US9771375, Example 167)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NC(=O)C3(F)CCNCC3)ccc12
Show InChI InChI=1S/C20H21FN4OS/c1-27-18-16-8-7-14(23-19(26)20(21)9-11-22-12-10-20)13-17(16)25(24-18)15-5-3-2-4-6-15/h2-8,13,22H,9-12H2,1H3,(H,23,26)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 660n/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