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BDBM130666 US8822447, 180::US9771375, Example 180

SMILES: CSc1nn(-c2ccccc2C)c2cc(ccc12)C1=CCNCC1

InChI Key: InChIKey=CXRDFIBCRNVOFH-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 130666   
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))
BDBM130666
PNG
(US8822447, 180 | US9771375, Example 180)
Show SMILES CSc1nn(-c2ccccc2C)c2cc(ccc12)C1=CCNCC1
Show InChI InChI=1S/C20H21N3S/c1-14-5-3-4-6-18(14)23-19-13-16(15-9-11-21-12-10-15)7-8-17(19)20(22-23)24-2/h3-9,13,21H,10-12H2,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a>1.00E+4n/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))
BDBM130666
PNG
(US8822447, 180 | US9771375, Example 180)
Show SMILES CSc1nn(-c2ccccc2C)c2cc(ccc12)C1=CCNCC1
Show InChI InChI=1S/C20H21N3S/c1-14-5-3-4-6-18(14)23-19-13-16(15-9-11-21-12-10-15)7-8-17(19)20(22-23)24-2/h3-9,13,21H,10-12H2,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a>1.00E+4n/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))
BDBM130666
PNG
(US8822447, 180 | US9771375, Example 180)
Show SMILES CSc1nn(-c2ccccc2C)c2cc(ccc12)C1=CCNCC1
Show InChI InChI=1S/C20H21N3S/c1-14-5-3-4-6-18(14)23-19-13-16(15-9-11-21-12-10-15)7-8-17(19)20(22-23)24-2/h3-9,13,21H,10-12H2,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 40n/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