BindingDB logo
myBDB logout

BDBM50349759 CHEMBL1809186::US8822447, 40::US9771375, Example 40

SMILES: CCc1nn(-c2ccccc2)c2cc(NC(=O)c3cccc(c3)C(N)=N)ccc12

InChI Key: InChIKey=HMHONCLSBVJWLY-UHFFFAOYSA-N

Data: 3 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50349759   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Ketohexokinase


(Homo sapiens (Human))
BDBM50349759
PNG
(CHEMBL1809186 | US8822447, 40 | US9771375, Example...)
Show SMILES CCc1nn(-c2ccccc2)c2cc(NC(=O)c3cccc(c3)C(N)=N)ccc12
Show InChI InChI=1S/C23H21N5O/c1-2-20-19-12-11-17(14-21(19)28(27-20)18-9-4-3-5-10-18)26-23(29)16-8-6-7-15(13-16)22(24)25/h3-14H,2H2,1H3,(H3,24,25)(H,26,29)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents

US Patent
n/an/a 680n/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))
BDBM50349759
PNG
(CHEMBL1809186 | US8822447, 40 | US9771375, Example...)
Show SMILES CCc1nn(-c2ccccc2)c2cc(NC(=O)c3cccc(c3)C(N)=N)ccc12
Show InChI InChI=1S/C23H21N5O/c1-2-20-19-12-11-17(14-21(19)28(27-20)18-9-4-3-5-10-18)26-23(29)16-8-6-7-15(13-16)22(24)25/h3-14H,2H2,1H3,(H3,24,25)(H,26,29)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents

US Patent
n/an/a 680n/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))
BDBM50349759
PNG
(CHEMBL1809186 | US8822447, 40 | US9771375, Example...)
Show SMILES CCc1nn(-c2ccccc2)c2cc(NC(=O)c3cccc(c3)C(N)=N)ccc12
Show InChI InChI=1S/C23H21N5O/c1-2-20-19-12-11-17(14-21(19)28(27-20)18-9-4-3-5-10-18)26-23(29)16-8-6-7-15(13-16)22(24)25/h3-14H,2H2,1H3,(H3,24,25)(H,26,29)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 680n/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