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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with all data for assayid = 38 entry = 50039577   
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))
BDBM50380277
PNG
(CHEMBL2017244)
Show SMILES COCCNc1ncnc2c(Nc3ccccc3SC)nc(nc12)N1CCNCC1
Show InChI InChI=1S/C20H26N8OS/c1-29-12-9-22-18-17-16(23-13-24-18)19(25-14-5-3-4-6-15(14)30-2)27-20(26-17)28-10-7-21-8-11-28/h3-6,13,21H,7-12H2,1-2H3,(H,22,23,24)(H,25,26,27)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 140n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of ketokinase isoform C in human HepG2 cells assessed as levels of fructose-1-phosphate preincubated for 30 mins followed by substrate add...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380278
PNG
(CHEMBL2017246)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCc3nccs3)ncnc12)N1CCNCC1
Show InChI InChI=1S/C21H23N9S2/c1-31-15-5-3-2-4-14(15)27-20-17-18(28-21(29-20)30-9-6-22-7-10-30)19(26-13-25-17)24-12-16-23-8-11-32-16/h2-5,8,11,13,22H,6-7,9-10,12H2,1H3,(H,24,25,26)(H,27,28,29)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 270n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of ketokinase isoform C in human HepG2 cells assessed as levels of fructose-1-phosphate preincubated for 30 mins followed by substrate add...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380279
PNG
(CHEMBL2017247)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCc3ccccn3)ncnc12)N1CCNCC1
Show InChI InChI=1S/C23H25N9S/c1-33-18-8-3-2-7-17(18)29-22-19-20(30-23(31-22)32-12-10-24-11-13-32)21(28-15-27-19)26-14-16-6-4-5-9-25-16/h2-9,15,24H,10-14H2,1H3,(H,26,27,28)(H,29,30,31)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 270n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of ketokinase isoform C in human HepG2 cells assessed as levels of fructose-1-phosphate preincubated for 30 mins followed by substrate add...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair