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3 similar compounds to monomer 130578

Compile data set for download or QSAR
Wt: 332.4
BDBM50349755
Wt: 389.5
BDBM130570
Wt: 375.5
BDBM130574

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50349755,130570,130574   
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))
BDBM130570
PNG
(US8822447, 36 | US9771375, Example 36)
Show SMILES CCc1nn(-c2ccccc2)c2cc(ccc12)N1CCC(CC1)N1CCNCC1
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)27-14-10-19(11-15-27)28-16-12-25-13-17-28/h3-9,18-19,25H,2,10-17H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 890n/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))
BDBM130574
PNG
(US8822447, 43 | US9771375, Example 43)
Show SMILES CCc1nn(-c2ccccc2)c2cc(ccc12)N1CCC(C1)N1CCNCC1
Show InChI InChI=1S/C23H29N5/c1-2-22-21-9-8-19(16-23(21)28(25-22)18-6-4-3-5-7-18)27-13-10-20(17-27)26-14-11-24-12-15-26/h3-9,16,20,24H,2,10-15,17H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 2.35E+3n/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))
BDBM50349755
PNG
(CHEMBL1809182 | US8822447, 50 | US9771375, Example...)
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
CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
US Patent
n/an/a 5.36E+3n/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
3D
3D Structure (crystal)
Ketohexokinase


(Homo sapiens (Human))
BDBM50349755
PNG
(CHEMBL1809182 | US8822447, 50 | US9771375, Example...)
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
CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


Similars

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



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of KHK (unknown origin) using D-fructose as substrate after 60 mins in presence of ATP by LC-MS analysis


J Med Chem 60: 7835-7849 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00947
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ketohexokinase


(Homo sapiens (Human))
BDBM130570
PNG
(US8822447, 36 | US9771375, Example 36)
Show SMILES CCc1nn(-c2ccccc2)c2cc(ccc12)N1CCC(CC1)N1CCNCC1
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)27-14-10-19(11-15-27)28-16-12-25-13-17-28/h3-9,18-19,25H,2,10-17H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 890n/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))
BDBM130574
PNG
(US8822447, 43 | US9771375, Example 43)
Show SMILES CCc1nn(-c2ccccc2)c2cc(ccc12)N1CCC(C1)N1CCNCC1
Show InChI InChI=1S/C23H29N5/c1-2-22-21-9-8-19(16-23(21)28(25-22)18-6-4-3-5-7-18)27-13-10-20(17-27)26-14-11-24-12-15-26/h3-9,16,20,24H,2,10-15,17H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 2.35E+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...


US Patent US9771375 (2017)

More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349755
PNG
(CHEMBL1809182 | US8822447, 50 | US9771375, Example...)
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
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...


US Patent US9771375 (2017)

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


(Homo sapiens (Human))
BDBM50349755
PNG
(CHEMBL1809182 | US8822447, 50 | US9771375, Example...)
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
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)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)