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2 similar compounds to monomer 130645

Compile data set for download or QSAR
Wt: 366.4
BDBM50349745
Wt: 392.5
BDBM130646

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50349745,130646   
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))
BDBM50349745
PNG
(CHEMBL1809172 | US8822447, 124 | US9771375, Exampl...)
Show SMILES CSc1nn(-c2ccc(cc2)[N+]([O-])=O)c2cc(ccc12)C1=CCNCC1
Show InChI InChI=1S/C19H18N4O2S/c1-26-19-17-7-2-14(13-8-10-20-11-9-13)12-18(17)22(21-19)15-3-5-16(6-4-15)23(24)25/h2-8,12,20H,9-11H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 490n/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))
BDBM130646
PNG
(US8822447, 149 | US9771375, Example 149)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)C1=CCN(CC1)C(=O)CCN
Show InChI InChI=1S/C22H24N4OS/c1-28-22-19-8-7-17(16-10-13-25(14-11-16)21(27)9-12-23)15-20(19)26(24-22)18-5-3-2-4-6-18/h2-8,10,15H,9,11-14,23H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 480n/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))
BDBM130646
PNG
(US8822447, 149 | US9771375, Example 149)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)C1=CCN(CC1)C(=O)CCN
Show InChI InChI=1S/C22H24N4OS/c1-28-22-19-8-7-17(16-10-13-25(14-11-16)21(27)9-12-23)15-20(19)26(24-22)18-5-3-2-4-6-18/h2-8,10,15H,9,11-14,23H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 480n/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))
BDBM50349745
PNG
(CHEMBL1809172 | US8822447, 124 | US9771375, Exampl...)
Show SMILES CSc1nn(-c2ccc(cc2)[N+]([O-])=O)c2cc(ccc12)C1=CCNCC1
Show InChI InChI=1S/C19H18N4O2S/c1-26-19-17-7-2-14(13-8-10-20-11-9-13)12-18(17)22(21-19)15-3-5-16(6-4-15)23(24)25/h2-8,12,20H,9-11H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 490n/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))
BDBM50349745
PNG
(CHEMBL1809172 | US8822447, 124 | US9771375, Exampl...)
Show SMILES CSc1nn(-c2ccc(cc2)[N+]([O-])=O)c2cc(ccc12)C1=CCNCC1
Show InChI InChI=1S/C19H18N4O2S/c1-26-19-17-7-2-14(13-8-10-20-11-9-13)12-18(17)22(21-19)15-3-5-16(6-4-15)23(24)25/h2-8,12,20H,9-11H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 480n/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