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BDBM50027176 2-Acetoxy-Benzoic Acid::3-Isobutyl-Methylxanthine::CHEBI:34795::ISOBUTYLMETHYLXANTHINE

SMILES: CC(C)Cn1c2[nH]cnc2c(=O)n(C)c1=O

InChI Key: InChIKey=APIXJSLKIYYUKG-UHFFFAOYSA-N

Data: 3 KI  25 IC50

PDB links: 19 PDB IDs match this monomer.

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 28 hits for monomerid = 50027176   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Phosphodiesterase 7


(Homo sapiens (Human))
BDBM50027176
PNG
(2-Acetoxy-Benzoic Acid | 3-Isobutyl-Methylxanthine...)
Show SMILES CC(C)Cn1c2[nH]cnc2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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4.00E+3n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human phosphodiesterase 7


J Med Chem 48: 3449-62 (2005)


Article DOI: 10.1021/jm040217u
BindingDB Entry DOI: 10.7270/Q21G0N2H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
PDE5A/PDE6C


(Homo sapiens (Human))
BDBM50027176
PNG
(2-Acetoxy-Benzoic Acid | 3-Isobutyl-Methylxanthine...)
Show SMILES CC(C)Cn1c2[nH]cnc2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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8.50E+3n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His6-tagged PDE5A (535 to 786 residues)/PDE6C expressed in Escherichia coli BL21-CodonPlus cells using [3H]cGMP as su...


J Med Chem 59: 7029-65 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01813
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
PDE5A/PDE6C


(Homo sapiens (Human))
BDBM50027176
PNG
(2-Acetoxy-Benzoic Acid | 3-Isobutyl-Methylxanthine...)
Show SMILES CC(C)Cn1c2[nH]cnc2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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8.50E+3n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His6-tagged PDE5A (535 to 786 residues)/PDE6C expressed in Escherichia coli BL21-CodonPlus cells using [3H]cGMP as su...


J Med Chem 59: 7029-65 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01813
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50027176
PNG
(2-Acetoxy-Benzoic Acid | 3-Isobutyl-Methylxanthine...)
Show SMILES CC(C)Cn1c2[nH]cnc2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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n/an/a 3.80E+4n/an/an/an/an/an/a



Universit£ de Reims Champagne-Ardenne

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE4D expressed in Escherichia coli assessed as increase in cAMP levels after 60 mins by BIOMOLGREEN dye-based assay


Eur J Med Chem 146: 139-146 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.035
BindingDB Entry DOI: 10.7270/Q27W6FQT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50027176
PNG
(2-Acetoxy-Benzoic Acid | 3-Isobutyl-Methylxanthine...)
Show SMILES CC(C)Cn1c2[nH]cnc2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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n/an/a 2.82E+4n/an/an/an/an/an/a



Jagiellonian University

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged PDE4B expressed in baculovirus infected Sf9 insect cells using cAMP as substrate after 10 mins by PDE-Glo Phosphodiest...


Eur J Med Chem 146: 381-394 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.068
BindingDB Entry DOI: 10.7270/Q2XD1496
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50027176
PNG
(2-Acetoxy-Benzoic Acid | 3-Isobutyl-Methylxanthine...)
Show SMILES CC(C)Cn1c2[nH]cnc2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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n/an/a 8.56E+4n/an/an/an/an/an/a



Jagiellonian University

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged PDE7A expressed in baculovirus infected Sf9 insect cells using cAMP as substrate after 10 mins by PDE-Glo Phosphodiest...


Eur J Med Chem 146: 381-394 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.068
BindingDB Entry DOI: 10.7270/Q2XD1496
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50027176
PNG
(2-Acetoxy-Benzoic Acid | 3-Isobutyl-Methylxanthine...)
Show SMILES CC(C)Cn1c2[nH]cnc2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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n/an/a 8.56E+4n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE7A using cAMP as substrate after 10 mins by PDE-Glo Phosphodiesterase Assay


Eur J Med Chem 158: 517-533 (2018)


Article DOI: 10.1016/j.ejmech.2018.09.021
BindingDB Entry DOI: 10.7270/Q2TB19K7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50027176
PNG
(2-Acetoxy-Benzoic Acid | 3-Isobutyl-Methylxanthine...)
Show SMILES CC(C)Cn1c2[nH]cnc2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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n/an/a 2.82E+4n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE4B using cAMP as substrate after 10 mins by PDE-Glo Phosphodiesterase Assay


Eur J Med Chem 158: 517-533 (2018)


Article DOI: 10.1016/j.ejmech.2018.09.021
BindingDB Entry DOI: 10.7270/Q2TB19K7
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))
BDBM50027176
PNG
(2-Acetoxy-Benzoic Acid | 3-Isobutyl-Methylxanthine...)
Show SMILES CC(C)Cn1c2[nH]cnc2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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n/an/a 9.70E+5n/an/an/an/an/an/a



University of Bristol

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of L-Lactate uptake (L-Lactate:30mM) in Xenopus laevis oocytes


J Physiol (Lond) 529: 285-93 (2000)


Article DOI: 10.1111/j.1469-7793.2000.00285.x
BindingDB Entry DOI: 10.7270/Q2WM1H9H
More data for this
Ligand-Target Pair
Homo sapiens phosphodiesterase 2A (PDE2A)


(Homo sapiens (Human))
BDBM50027176
PNG
(2-Acetoxy-Benzoic Acid | 3-Isobutyl-Methylxanthine...)
Show SMILES CC(C)Cn1c2[nH]cnc2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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n/an/a 4.00E+3n/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal His6-tagged PDE2A1 (215 to 900 residues) expressed in sf21 cells


J Med Chem 59: 7029-65 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01813
More data for this
Ligand-Target Pair
Homo sapiens phosphodiesterase 2A (PDE2A)


(Homo sapiens (Human))
BDBM50027176
PNG
(2-Acetoxy-Benzoic Acid | 3-Isobutyl-Methylxanthine...)
Show SMILES CC(C)Cn1c2[nH]cnc2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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n/an/a 4.00E+3n/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal His6-tagged PDE2A1 (215 to 900 residues) expressed in sf21 cells


J Med Chem 59: 7029-65 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01813
More data for this
Ligand-Target Pair
Phosphodiesterase 3 and 5 (PDE3 and PDE5)


(Homo sapiens (Human))
BDBM50027176
PNG
(2-Acetoxy-Benzoic Acid | 3-Isobutyl-Methylxanthine...)
Show SMILES CC(C)Cn1c2[nH]cnc2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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n/an/a 242n/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged PDE3B catalytic domain expressed in Escherichia coli BL21(DE3) pLysS cells


J Med Chem 59: 7029-65 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01813
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase 8


(Homo sapiens (Human))
BDBM50027176
PNG
(2-Acetoxy-Benzoic Acid | 3-Isobutyl-Methylxanthine...)
Show SMILES CC(C)Cn1c2[nH]cnc2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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n/an/a 7.00E+5n/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Inhibition of recombinant PDE8A1 catalytic domain (480 to 820 residues) (unknown origin) expressed in Escherichia coli BL21-CodonPlus cells using [3H...


J Med Chem 59: 7029-65 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01813
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50027176
PNG
(2-Acetoxy-Benzoic Acid | 3-Isobutyl-Methylxanthine...)
Show SMILES CC(C)Cn1c2[nH]cnc2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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n/an/a 2.10E+3n/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Inhibition of PDE5A (unknown origin)


J Med Chem 59: 7029-65 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01813
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50027176
PNG
(2-Acetoxy-Benzoic Acid | 3-Isobutyl-Methylxanthine...)
Show SMILES CC(C)Cn1c2[nH]cnc2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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n/an/a 3.10E+4n/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Inhibition of PDE4D (unknown origin)


J Med Chem 59: 7029-65 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01813
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase 3 and 5 (PDE3 and PDE5)


(Homo sapiens (Human))
BDBM50027176
PNG
(2-Acetoxy-Benzoic Acid | 3-Isobutyl-Methylxanthine...)
Show SMILES CC(C)Cn1c2[nH]cnc2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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n/an/a 242n/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged PDE3B catalytic domain expressed in Escherichia coli BL21(DE3) pLysS cells


J Med Chem 59: 7029-65 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01813
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase 8


(Homo sapiens (Human))
BDBM50027176
PNG
(2-Acetoxy-Benzoic Acid | 3-Isobutyl-Methylxanthine...)
Show SMILES CC(C)Cn1c2[nH]cnc2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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n/an/a 7.00E+5n/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Inhibition of recombinant PDE8A1 catalytic domain (480 to 820 residues) (unknown origin) expressed in Escherichia coli BL21-CodonPlus cells using [3H...


J Med Chem 59: 7029-65 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01813
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50027176
PNG
(2-Acetoxy-Benzoic Acid | 3-Isobutyl-Methylxanthine...)
Show SMILES CC(C)Cn1c2[nH]cnc2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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n/an/a 2.10E+3n/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Inhibition of PDE5A (unknown origin)


J Med Chem 59: 7029-65 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01813
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50027176
PNG
(2-Acetoxy-Benzoic Acid | 3-Isobutyl-Methylxanthine...)
Show SMILES CC(C)Cn1c2[nH]cnc2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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n/an/a 3.10E+4n/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Inhibition of PDE4D (unknown origin)


J Med Chem 59: 7029-65 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01813
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50027176
PNG
(2-Acetoxy-Benzoic Acid | 3-Isobutyl-Methylxanthine...)
Show SMILES CC(C)Cn1c2[nH]cnc2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE9A2 catalytic domain (181 to 506 residues) expressed in Escherichia coli BL21-CodonPlus cells using [3H]cGMP or [3...


J Med Chem 59: 7029-65 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01813
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50027176
PNG
(2-Acetoxy-Benzoic Acid | 3-Isobutyl-Methylxanthine...)
Show SMILES CC(C)Cn1c2[nH]cnc2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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n/an/a>1.17E+5n/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE9A2 catalytic domain (181 to 506 residues) expressed in Escherichia coli BL21-CodonPlus cells using [3H]cGMP or [3...


J Med Chem 59: 7029-65 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01813
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50027176
PNG
(2-Acetoxy-Benzoic Acid | 3-Isobutyl-Methylxanthine...)
Show SMILES CC(C)Cn1c2[nH]cnc2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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n/an/a>1.17E+5n/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE9A2 catalytic domain (181 to 506 residues) expressed in Escherichia coli BL21-CodonPlus cells using [3H]cGMP or [3...


J Med Chem 59: 7029-65 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01813
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Class I phosphodiesterase PDEB1


(Leishmania major)
BDBM50027176
PNG
(2-Acetoxy-Benzoic Acid | 3-Isobutyl-Methylxanthine...)
Show SMILES CC(C)Cn1c2[nH]cnc2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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n/an/a 5.80E+5n/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PDEB1 catalytic domain (582 to 940 residues) expressed in Escherichia coli BL21-CodonPlus cells using [3H]cGMP or [3H]...


J Med Chem 59: 7029-65 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01813
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Class I phosphodiesterase PDEB1


(Leishmania major)
BDBM50027176
PNG
(2-Acetoxy-Benzoic Acid | 3-Isobutyl-Methylxanthine...)
Show SMILES CC(C)Cn1c2[nH]cnc2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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n/an/a 5.80E+5n/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PDEB1 catalytic domain (582 to 940 residues) expressed in Escherichia coli BL21-CodonPlus cells using [3H]cGMP or [3H]...


J Med Chem 59: 7029-65 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01813
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50027176
PNG
(2-Acetoxy-Benzoic Acid | 3-Isobutyl-Methylxanthine...)
Show SMILES CC(C)Cn1c2[nH]cnc2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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n/an/a 7.00E+3n/an/an/an/an/an/a



La Trobe University

Curated by ChEMBL


Assay Description
Inhibition of human PDE3A by HTRF assay


Bioorg Med Chem 25: 5531-5536 (2017)


Article DOI: 10.1016/j.bmc.2017.08.022
BindingDB Entry DOI: 10.7270/Q27D2XKG
More data for this
Ligand-Target Pair
Sodium channel protein type I I alpha subunit


(Homo sapiens (Human))
BDBM50027176
PNG
(2-Acetoxy-Benzoic Acid | 3-Isobutyl-Methylxanthine...)
Show SMILES CC(C)Cn1c2[nH]cnc2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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n/an/a 1.80E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of binding of Batrachotoxinin [3H]BTX-B to high affinity sites on voltage dependent sodium channels in a vesicular preparation from guinea...


J Med Chem 28: 381-8 (1985)


Article DOI: 10.1021/jm00381a019
BindingDB Entry DOI: 10.7270/Q2Z321T8
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50027176
PNG
(2-Acetoxy-Benzoic Acid | 3-Isobutyl-Methylxanthine...)
Show SMILES CC(C)Cn1c2[nH]cnc2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE9A2 catalytic domain (181 to 506 residues) expressed in Escherichia coli BL21-CodonPlus cells using [3H]cGMP or [3...


J Med Chem 59: 7029-65 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01813
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Calcium channel (Type L)


(Homo sapiens (Human))
BDBM50027176
PNG
(2-Acetoxy-Benzoic Acid | 3-Isobutyl-Methylxanthine...)
Show SMILES CC(C)Cn1c2[nH]cnc2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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n/an/a 4.66E+5n/an/an/an/an/an/a



Jagiellonian University

Curated by ChEMBL


Assay Description
Inhibition of L-type calcium channel measured using 2-electrode voltage-clamp in human embryonic kidney cells heterologically expressing alpha-1C sub...


J Appl Toxicol 32: 858-66 (2012)


Article DOI: 10.1002/jat.2784
BindingDB Entry DOI: 10.7270/Q2D79D5C
More data for this
Ligand-Target Pair