BindingDB logo
myBDB logout

BDBM130644 US8822447, 142::US9771375, Example 142

SMILES: CSc1nn(-c2ccccc2)c2cc(ccc12)C(=O)C1CCNCC1

InChI Key: InChIKey=GXXVWJANADYLIH-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 = 130644   
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))
BDBM130644
PNG
(US8822447, 142 | US9771375, Example 142)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)C(=O)C1CCNCC1
Show InChI InChI=1S/C20H21N3OS/c1-25-20-17-8-7-15(19(24)14-9-11-21-12-10-14)13-18(17)23(22-20)16-5-3-2-4-6-16/h2-8,13-14,21H,9-12H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 670n/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)


BindingDB Entry DOI: 10.7270/Q20R9RJW
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM130644
PNG
(US8822447, 142 | US9771375, Example 142)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)C(=O)C1CCNCC1
Show InChI InChI=1S/C20H21N3OS/c1-25-20-17-8-7-15(19(24)14-9-11-21-12-10-14)13-18(17)23(22-20)16-5-3-2-4-6-16/h2-8,13-14,21H,9-12H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 670n/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