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BDBM50349727 CHEMBL1809154::US8822447, 10::US9771375, Example 10

SMILES: CSc1nn(-c2ccccc2)c2cc(ccc12)N1CC2CC1CN2

InChI Key: InChIKey=APSCWJDGECPZFG-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 = 50349727   
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))
BDBM50349727
PNG
(CHEMBL1809154 | US8822447, 10 | US9771375, Example...)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)N1CC2CC1CN2
Show InChI InChI=1S/C19H20N4S/c1-24-19-17-8-7-15(22-12-13-9-16(22)11-20-13)10-18(17)23(21-19)14-5-3-2-4-6-14/h2-8,10,13,16,20H,9,11-12H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

US Patent
n/an/a 710n/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))
BDBM50349727
PNG
(CHEMBL1809154 | US8822447, 10 | US9771375, Example...)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)N1CC2CC1CN2
Show InChI InChI=1S/C19H20N4S/c1-24-19-17-8-7-15(22-12-13-9-16(22)11-20-13)10-18(17)23(21-19)14-5-3-2-4-6-14/h2-8,10,13,16,20H,9,11-12H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

US Patent
n/an/a 710n/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)

More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349727
PNG
(CHEMBL1809154 | US8822447, 10 | US9771375, Example...)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)N1CC2CC1CN2
Show InChI InChI=1S/C19H20N4S/c1-24-19-17-8-7-15(22-12-13-9-16(22)11-20-13)10-18(17)23(21-19)14-5-3-2-4-6-14/h2-8,10,13,16,20H,9,11-12H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 710n/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