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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 421.5
BDBM130568

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))
BDBM130568
PNG
(US8822447, 33 | US9771375, Example 33)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)N1CCN(CC1)C(=O)C1CCCN1
Show InChI InChI=1S/C23H27N5OS/c1-30-22-19-10-9-18(16-21(19)28(25-22)17-6-3-2-4-7-17)26-12-14-27(15-13-26)23(29)20-8-5-11-24-20/h2-4,6-7,9-10,16,20,24H,5,8,11-15H2,1H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 5.34E+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)


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


(Homo sapiens (Human))
BDBM130568
PNG
(US8822447, 33 | US9771375, Example 33)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)N1CCN(CC1)C(=O)C1CCCN1
Show InChI InChI=1S/C23H27N5OS/c1-30-22-19-10-9-18(16-21(19)28(25-22)17-6-3-2-4-7-17)26-12-14-27(15-13-26)23(29)20-8-5-11-24-20/h2-4,6-7,9-10,16,20,24H,5,8,11-15H2,1H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 5.34E+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