BindingDB logo
myBDB logout

BDBM130544 US8822447, 4::US9771375, Example 4

SMILES: CSc1nn(-c2ccccc2)c2cc(NC(=O)NC3CCNC3)ccc12

InChI Key: InChIKey=ZDOSUEBKHPEOCW-UHFFFAOYNA-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 = 130544   
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))
BDBM130544
PNG
(US8822447, 4 | US9771375, Example 4)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NC(=O)NC3CCNC3)ccc12
Show InChI InChI=1/C19H21N5OS/c1-26-18-16-8-7-13(21-19(25)22-14-9-10-20-12-14)11-17(16)24(23-18)15-5-3-2-4-6-15/h2-8,11,14,20H,9-10,12H2,1H3,(H2,21,22,25)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 450n/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))
BDBM130544
PNG
(US8822447, 4 | US9771375, Example 4)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NC(=O)NC3CCNC3)ccc12
Show InChI InChI=1/C19H21N5OS/c1-26-18-16-8-7-13(21-19(25)22-14-9-10-20-12-14)11-17(16)24(23-18)15-5-3-2-4-6-15/h2-8,11,14,20H,9-10,12H2,1H3,(H2,21,22,25)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 450n/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