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BDBM50349751 CHEMBL1809178::US8822447, 46

SMILES: CCc1nn(-c2ccccc2)c2cc(ccc12)N1CCN(CC1)C1CCNCC1

InChI Key: InChIKey=RUYVRSXFFQDHTI-UHFFFAOYSA-N

Data: 2 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 2 hits for monomerid = 50349751   
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))
BDBM50349751
PNG
(CHEMBL1809178 | US8822447, 46)
Show SMILES CCc1nn(-c2ccccc2)c2cc(ccc12)N1CCN(CC1)C1CCNCC1
Show InChI InChI=1S/C24H31N5/c1-2-23-22-9-8-21(18-24(22)29(26-23)20-6-4-3-5-7-20)28-16-14-27(15-17-28)19-10-12-25-13-11-19/h3-9,18-19,25H,2,10-17H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 560n/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
Ketohexokinase


(Homo sapiens (Human))
BDBM50349751
PNG
(CHEMBL1809178 | US8822447, 46)
Show SMILES CCc1nn(-c2ccccc2)c2cc(ccc12)N1CCN(CC1)C1CCNCC1
Show InChI InChI=1S/C24H31N5/c1-2-23-22-9-8-21(18-24(22)29(26-23)20-6-4-3-5-7-20)28-16-14-27(15-17-28)19-10-12-25-13-11-19/h3-9,18-19,25H,2,10-17H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

n/an/a 560n/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