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BDBM8526 CHEMBL1809170::US8822447, 107::US8822448, 184::US9771375, Example 184

SMILES: CSc1nn(-c2ccc(C)cc2)c2cc(ccc12)C1=CCNCC1

InChI Key: InChIKey=SESDCSYISZDSGQ-UHFFFAOYSA-N

Data: 5 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 5 hits for monomerid = 8526   
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
Phosphodiesterase 9 (PDE9)


(Rattus norvegicus (Rat))
BDBM8526
PNG
(CHEMBL1809170 | US8822447, 107 | US8822448, 184 | ...)
Show SMILES CSc1nn(-c2ccc(C)cc2)c2cc(ccc12)C1=CCNCC1
Show InChI InChI=1S/C20H21N3S/c1-14-3-6-17(7-4-14)23-19-13-16(15-9-11-21-12-10-15)5-8-18(19)20(22-23)24-2/h3-9,13,21H,10-12H2,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 40n/an/an/an/a8.0n/a



Astellas Pharma Inc.

US Patent


Assay Description
The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochlo...


US Patent US8822448 (2014)


BindingDB Entry DOI: 10.7270/Q2BK1B1J
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM8526
PNG
(CHEMBL1809170 | US8822447, 107 | US8822448, 184 | ...)
Show SMILES CSc1nn(-c2ccc(C)cc2)c2cc(ccc12)C1=CCNCC1
Show InChI InChI=1S/C20H21N3S/c1-14-3-6-17(7-4-14)23-19-13-16(15-9-11-21-12-10-15)5-8-18(19)20(22-23)24-2/h3-9,13,21H,10-12H2,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 440n/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))
BDBM8526
PNG
(CHEMBL1809170 | US8822447, 107 | US8822448, 184 | ...)
Show SMILES CSc1nn(-c2ccc(C)cc2)c2cc(ccc12)C1=CCNCC1
Show InChI InChI=1S/C20H21N3S/c1-14-3-6-17(7-4-14)23-19-13-16(15-9-11-21-12-10-15)5-8-18(19)20(22-23)24-2/h3-9,13,21H,10-12H2,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
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
Ketohexokinase


(Homo sapiens (Human))
BDBM8526
PNG
(CHEMBL1809170 | US8822447, 107 | US8822448, 184 | ...)
Show SMILES CSc1nn(-c2ccc(C)cc2)c2cc(ccc12)C1=CCNCC1
Show InChI InChI=1S/C20H21N3S/c1-14-3-6-17(7-4-14)23-19-13-16(15-9-11-21-12-10-15)5-8-18(19)20(22-23)24-2/h3-9,13,21H,10-12H2,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 440n/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))
BDBM8526
PNG
(CHEMBL1809170 | US8822447, 107 | US8822448, 184 | ...)
Show SMILES CSc1nn(-c2ccc(C)cc2)c2cc(ccc12)C1=CCNCC1
Show InChI InChI=1S/C20H21N3S/c1-14-3-6-17(7-4-14)23-19-13-16(15-9-11-21-12-10-15)5-8-18(19)20(22-23)24-2/h3-9,13,21H,10-12H2,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 40n/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