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PDB code 3RO4

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 hits Enzyme Inhibition Constant Data   
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

  (294/294 = 100%)
(Homo sapiens (Human))
BDBM50349755
PNG
(CHEMBL1809182 | US8822447, 50)
Show SMILES CCc1nn(-c2ccccc2)c2cc(ccc12)N1CC2CNCC2C1
Show InChI InChI=1S/C21H24N4/c1-2-20-19-9-8-18(24-13-15-11-22-12-16(15)14-24)10-21(19)25(23-20)17-6-4-3-5-7-17/h3-10,15-16,22H,2,11-14H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 590n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ketohexokinase

  (294/294 = 100%)
(Homo sapiens (Human))
BDBM50349755
PNG
(CHEMBL1809182 | US8822447, 50)
Show SMILES CCc1nn(-c2ccccc2)c2cc(ccc12)N1CC2CNCC2C1
Show InChI InChI=1S/C21H24N4/c1-2-20-19-9-8-18(24-13-15-11-22-12-16(15)14-24)10-21(19)25(23-20)17-6-4-3-5-7-17/h3-10,15-16,22H,2,11-14H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
US Patent
n/an/a 5.36E+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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output