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PDB code 4ZHX

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 4 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
5'-AMP-activated protein kinase Complex 1

  (330/330 = 100%)
(Homo sapiens (Human))
BDBM50242401
PNG
(4-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-6-oxo-6,7-di...)
Show SMILES Oc1ccccc1-c1ccc(cc1)-c1csc2[nH]c(=O)c(C#N)c(O)c12
Show InChI InChI=1S/C20H12N2O3S/c21-9-14-18(24)17-15(10-26-20(17)22-19(14)25)12-7-5-11(6-8-12)13-3-1-2-4-16(13)23/h1-8,10,23H,(H2,22,24,25)
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n/an/an/a 487n/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Binding affinity for full length human N-terminal His/BAP-tagged AMPK alpha1/beta1/gamma1 expressed in Escherichia coli BL21-CodonPlus by surface pla...


Bioorg Med Chem Lett 26: 5139-5148 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.065
BindingDB Entry DOI: 10.7270/Q25M67PH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
AMPK alpha1/beta2/gamma1

  (330/330 = 100%)
(Homo sapiens (Human))
BDBM50242401
PNG
(4-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-6-oxo-6,7-di...)
Show SMILES Oc1ccccc1-c1ccc(cc1)-c1csc2[nH]c(=O)c(C#N)c(O)c12
Show InChI InChI=1S/C20H12N2O3S/c21-9-14-18(24)17-15(10-26-20(17)22-19(14)25)12-7-5-11(6-8-12)13-3-1-2-4-16(13)23/h1-8,10,23H,(H2,22,24,25)
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n/an/an/a 1.45E+4n/an/an/an/an/a



Maastricht University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant N-terminal AVI-tagged phosphorylated AMPK alpha1beta2gamma1 expressed in Escherichia coli BL21 cells after 1 to...


J Med Chem 59: 2879-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01201
BindingDB Entry DOI: 10.7270/Q26976KB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5'-AMP-activated protein kinase Complex 1

  (330/330 = 100%)
(Homo sapiens (Human))
BDBM50242401
PNG
(4-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-6-oxo-6,7-di...)
Show SMILES Oc1ccccc1-c1ccc(cc1)-c1csc2[nH]c(=O)c(C#N)c(O)c12
Show InChI InChI=1S/C20H12N2O3S/c21-9-14-18(24)17-15(10-26-20(17)22-19(14)25)12-7-5-11(6-8-12)13-3-1-2-4-16(13)23/h1-8,10,23H,(H2,22,24,25)
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n/an/an/a 510n/an/an/an/an/a



Maastricht University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant N-terminal AVI-tagged phosphorylated AMPK alpha1beta1gamma1 expressed in Escherichia coli BL21 cells after 1 to...


J Med Chem 59: 2879-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01201
BindingDB Entry DOI: 10.7270/Q26976KB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
AMPK alpha2/beta1/gamma1

  (550/551 > 99%)
(Homo sapiens (Human))
BDBM50242401
PNG
(4-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-6-oxo-6,7-di...)
Show SMILES Oc1ccccc1-c1ccc(cc1)-c1csc2[nH]c(=O)c(C#N)c(O)c12
Show InChI InChI=1S/C20H12N2O3S/c21-9-14-18(24)17-15(10-26-20(17)22-19(14)25)12-7-5-11(6-8-12)13-3-1-2-4-16(13)23/h1-8,10,23H,(H2,22,24,25)
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KEGG

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n/an/an/an/a 390n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Activation of human AMPK alpha2/beta1/gamma1 expressed in Escherichia coli BL21


J Med Chem 61: 6421-6467 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00180
BindingDB Entry DOI: 10.7270/Q2DJ5J62
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output