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BDBM50349748 CHEMBL1809175::US9771375, Example 57

SMILES: Cc1nn(-c2ccccc2)c2cc(ccc12)N1CCC(CC1)N1CCNCC1

InChI Key: InChIKey=LFFBXLJPLWVFOQ-UHFFFAOYSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50349748   
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))
BDBM50349748
PNG
(CHEMBL1809175 | US9771375, Example 57)
Show SMILES Cc1nn(-c2ccccc2)c2cc(ccc12)N1CCC(CC1)N1CCNCC1
Show InChI InChI=1S/C23H29N5/c1-18-22-8-7-21(17-23(22)28(25-18)20-5-3-2-4-6-20)26-13-9-19(10-14-26)27-15-11-24-12-16-27/h2-8,17,19,24H,9-16H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 3.20E+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))
BDBM50349748
PNG
(CHEMBL1809175 | US9771375, Example 57)
Show SMILES Cc1nn(-c2ccccc2)c2cc(ccc12)N1CCC(CC1)N1CCNCC1
Show InChI InChI=1S/C23H29N5/c1-18-22-8-7-21(17-23(22)28(25-18)20-5-3-2-4-6-20)26-13-9-19(10-14-26)27-15-11-24-12-16-27/h2-8,17,19,24H,9-16H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.20E+3n/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