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BDBM50215444 5-METHYL-7-(2-METHYLPROPYL)-2-(NAPHTHALEN-1-YLMETHYL)-3-PYRIDIN-4-YL-2H-PYRAZOLO[3,4-D]PYRIMIDINE-4,6(5H,7H)-DIONE::7-isobutyl-5-methyl-2-(1-naphthylmethyl)-3-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidine-4,6-(5H,7H)-dione::7-isobutyl-5-methyl-2-(naphthalen-1-ylmethyl)-3-(pyridin-4-yl)-2H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione::CHEMBL401874

SMILES: CC(C)Cn1c2nn(Cc3cccc4ccccc34)c(-c3ccncc3)c2c(=O)n(C)c1=O

InChI Key: InChIKey=NNZDBCPMOOEFTE-UHFFFAOYSA-N

Data: 3 IC50  2 Kd

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB:
Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50215444   
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
Glutamate racemase


(Helicobacter pylori)
BDBM50215444
PNG
(5-METHYL-7-(2-METHYLPROPYL)-2-(NAPHTHALEN-1-YLMETH...)
Show SMILES CC(C)Cn1c2nn(Cc3cccc4ccccc34)c(-c3ccncc3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C26H25N5O2/c1-17(2)15-30-24-22(25(32)29(3)26(30)33)23(19-11-13-27-14-12-19)31(28-24)16-20-9-6-8-18-7-4-5-10-21(18)20/h4-14,17H,15-16H2,1-3H3
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n/an/a 1.40E+3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori MurI


Bioorg Med Chem Lett 18: 4716-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.092
BindingDB Entry DOI: 10.7270/Q2N29WSP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutamate racemase


(Helicobacter pylori)
BDBM50215444
PNG
(5-METHYL-7-(2-METHYLPROPYL)-2-(NAPHTHALEN-1-YLMETH...)
Show SMILES CC(C)Cn1c2nn(Cc3cccc4ccccc34)c(-c3ccncc3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C26H25N5O2/c1-17(2)15-30-24-22(25(32)29(3)26(30)33)23(19-11-13-27-14-12-19)31(28-24)16-20-9-6-8-18-7-4-5-10-21(18)20/h4-14,17H,15-16H2,1-3H3
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n/an/a 1.40E+3n/an/an/an/an/an/a



AstraZeneca Global Structural Chemistry

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori glutamate racemase


Nature 447: 817-822 (2007)


Article DOI: 10.1038/nature05689
BindingDB Entry DOI: 10.7270/Q2HX1DJ3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutamate racemase


(Helicobacter pylori)
BDBM50215444
PNG
(5-METHYL-7-(2-METHYLPROPYL)-2-(NAPHTHALEN-1-YLMETH...)
Show SMILES CC(C)Cn1c2nn(Cc3cccc4ccccc34)c(-c3ccncc3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C26H25N5O2/c1-17(2)15-30-24-22(25(32)29(3)26(30)33)23(19-11-13-27-14-12-19)31(28-24)16-20-9-6-8-18-7-4-5-10-21(18)20/h4-14,17H,15-16H2,1-3H3
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n/an/an/a 2.90E+3n/an/an/an/an/a



AstraZeneca Global Structural Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to Helicobacter pylori MurI by isothermal titration calorimetry


Nature 447: 817-822 (2007)


Article DOI: 10.1038/nature05689
BindingDB Entry DOI: 10.7270/Q2HX1DJ3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutamate racemase


(Streptococcus pneumoniae)
BDBM50215444
PNG
(5-METHYL-7-(2-METHYLPROPYL)-2-(NAPHTHALEN-1-YLMETH...)
Show SMILES CC(C)Cn1c2nn(Cc3cccc4ccccc34)c(-c3ccncc3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C26H25N5O2/c1-17(2)15-30-24-22(25(32)29(3)26(30)33)23(19-11-13-27-14-12-19)31(28-24)16-20-9-6-8-18-7-4-5-10-21(18)20/h4-14,17H,15-16H2,1-3H3
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n/an/a>4.00E+5n/an/an/an/an/an/a



AstraZeneca Global Structural Chemistry

Curated by ChEMBL


Assay Description
Inhibition of MurI in Streptococcus pneumoniae


Nature 447: 817-822 (2007)


Article DOI: 10.1038/nature05689
BindingDB Entry DOI: 10.7270/Q2HX1DJ3
More data for this
Ligand-Target Pair
Glutamate racemase


(Helicobacter pylori)
BDBM50215444
PNG
(5-METHYL-7-(2-METHYLPROPYL)-2-(NAPHTHALEN-1-YLMETH...)
Show SMILES CC(C)Cn1c2nn(Cc3cccc4ccccc34)c(-c3ccncc3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C26H25N5O2/c1-17(2)15-30-24-22(25(32)29(3)26(30)33)23(19-11-13-27-14-12-19)31(28-24)16-20-9-6-8-18-7-4-5-10-21(18)20/h4-14,17H,15-16H2,1-3H3
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CHEBI
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PubMed
n/an/an/a 3.90E+3n/an/an/an/an/a



AstraZeneca Global Structural Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to Helicobacter pylori MurI by protein fluorescence binding assay


Nature 447: 817-822 (2007)


Article DOI: 10.1038/nature05689
BindingDB Entry DOI: 10.7270/Q2HX1DJ3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)