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PDB code 5KQ5

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 11 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/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
5'-AMP-activated protein kinase Complex 1

  (494/549 = 90%)
(Homo sapiens (Human))
BDBM237920
PNG
(US9394285, 1)
Show SMILES OC(=O)c1c[nH]c2cc(Cl)c(cc12)-c1ccc(cc1)C1(O)CCC1
Show InChI InChI=1S/C19H16ClNO3/c20-16-9-17-14(15(10-21-17)18(22)23)8-13(16)11-2-4-12(5-3-11)19(24)6-1-7-19/h2-5,8-10,21,24H,1,6-7H2,(H,22,23)
PDB

UniProtKB/SwissProt

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PC sid
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US Patent
n/an/an/an/a 4.20n/an/a7.525



Pfizer Inc.

US Patent


Assay Description
The biochemical EC50 (half-maximal concentration required for full activation) of compounds for the activation of AMPK was evaluated by 33P-based ass...


US Patent US9394285 (2016)


BindingDB Entry DOI: 10.7270/Q2DB80Q7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5'-AMP-activated protein kinase Complex 1

  (494/549 = 90%)
(Homo sapiens (Human))
BDBM237920
PNG
(US9394285, 1)
Show SMILES OC(=O)c1c[nH]c2cc(Cl)c(cc12)-c1ccc(cc1)C1(O)CCC1
Show InChI InChI=1S/C19H16ClNO3/c20-16-9-17-14(15(10-21-17)18(22)23)8-13(16)11-2-4-12(5-3-11)19(24)6-1-7-19/h2-5,8-10,21,24H,1,6-7H2,(H,22,23)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/an/a 7n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of recombinant human AMPK alpha1/beta1/gamma1 using Cy5-labelled SAMS as substrate assessed as protection from Thr172 residue dephosphoryl...


J Med Chem 59: 8068-81 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00866
BindingDB Entry DOI: 10.7270/Q2PZ5BRC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5'-AMP-activated protein kinase catalytic subunit alpha-1/beta-1/gamma-1

  (330/330 = 100%)
(Rattus norvegicus)
BDBM237920
PNG
(US9394285, 1)
Show SMILES OC(=O)c1c[nH]c2cc(Cl)c(cc12)-c1ccc(cc1)C1(O)CCC1
Show InChI InChI=1S/C19H16ClNO3/c20-16-9-17-14(15(10-21-17)18(22)23)8-13(16)11-2-4-12(5-3-11)19(24)6-1-7-19/h2-5,8-10,21,24H,1,6-7H2,(H,22,23)
PDB

UniProtKB/SwissProt

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PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/an/a 7n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of recombinant rat AMPK alpha1/beta1/gamma1 using Cy5-labelled SAMS as substrate assessed as protection from Thr172 residue dephosphorylat...


J Med Chem 59: 8068-81 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00866
BindingDB Entry DOI: 10.7270/Q2PZ5BRC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5'-AMP-activated protein kinase subunit gamma-1

  (319/331 = 96%)
(Homo sapiens (Human))
BDBM237920
PNG
(US9394285, 1)
Show SMILES OC(=O)c1c[nH]c2cc(Cl)c(cc12)-c1ccc(cc1)C1(O)CCC1
Show InChI InChI=1S/C19H16ClNO3/c20-16-9-17-14(15(10-21-17)18(22)23)8-13(16)11-2-4-12(5-3-11)19(24)6-1-7-19/h2-5,8-10,21,24H,1,6-7H2,(H,22,23)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/an/a>4.00E+4n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of recombinant human AMPK alpha2/beta2/gamma1 using Cy5-labelled SAMS as substrate in presence of ATP by TR-FRET assay


J Med Chem 59: 8068-81 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00866
BindingDB Entry DOI: 10.7270/Q2PZ5BRC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5'-AMP-activated protein kinase Complex 1

  (494/549 = 90%)
(Homo sapiens (Human))
BDBM237920
PNG
(US9394285, 1)
Show SMILES OC(=O)c1c[nH]c2cc(Cl)c(cc12)-c1ccc(cc1)C1(O)CCC1
Show InChI InChI=1S/C19H16ClNO3/c20-16-9-17-14(15(10-21-17)18(22)23)8-13(16)11-2-4-12(5-3-11)19(24)6-1-7-19/h2-5,8-10,21,24H,1,6-7H2,(H,22,23)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/an/a 8.20n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of recombinant human AMPK alpha1/beta1/gamma1 assessed as protection from Thr172 residue dephosphorylation preincubated for 15 mins follow...


J Med Chem 59: 8068-81 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00866
BindingDB Entry DOI: 10.7270/Q2PZ5BRC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5'-AMP-activated protein kinase Complex 1

  (494/549 = 90%)
(Homo sapiens (Human))
BDBM237920
PNG
(US9394285, 1)
Show SMILES OC(=O)c1c[nH]c2cc(Cl)c(cc12)-c1ccc(cc1)C1(O)CCC1
Show InChI InChI=1S/C19H16ClNO3/c20-16-9-17-14(15(10-21-17)18(22)23)8-13(16)11-2-4-12(5-3-11)19(24)6-1-7-19/h2-5,8-10,21,24H,1,6-7H2,(H,22,23)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/an/a 4.20n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of full length human phosphorylated His-tagged AMPK alpha1/beta1/gamma1 expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL using SAMS...


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)
5'-AMP-activated protein kinase Complex 1

  (494/549 = 90%)
(Homo sapiens (Human))
BDBM237920
PNG
(US9394285, 1)
Show SMILES OC(=O)c1c[nH]c2cc(Cl)c(cc12)-c1ccc(cc1)C1(O)CCC1
Show InChI InChI=1S/C19H16ClNO3/c20-16-9-17-14(15(10-21-17)18(22)23)8-13(16)11-2-4-12(5-3-11)19(24)6-1-7-19/h2-5,8-10,21,24H,1,6-7H2,(H,22,23)
PDB

UniProtKB/SwissProt

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PC cid
PC sid
PDB
UniChem
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Article
PubMed
n/an/an/an/a 28n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of recombinant human BAP-tagged AMPK alpha1/beta1/gamma1 assessed as protection from Thr172 residue dephosphorylation preincubated for 15 ...


J Med Chem 59: 8068-81 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00866
BindingDB Entry DOI: 10.7270/Q2PZ5BRC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
AMPK alpha1/beta2/gamma1

  (494/549 = 90%)
(Homo sapiens (Human))
BDBM237920
PNG
(US9394285, 1)
Show SMILES OC(=O)c1c[nH]c2cc(Cl)c(cc12)-c1ccc(cc1)C1(O)CCC1
Show InChI InChI=1S/C19H16ClNO3/c20-16-9-17-14(15(10-21-17)18(22)23)8-13(16)11-2-4-12(5-3-11)19(24)6-1-7-19/h2-5,8-10,21,24H,1,6-7H2,(H,22,23)
PDB

UniProtKB/SwissProt

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PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/an/a>4.00E+4n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of recombinant human AMPK alpha1/beta2/gamma1 using Cy5-labelled SAMS as substrate in presence of ATP by TR-FRET assay


J Med Chem 59: 8068-81 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00866
BindingDB Entry DOI: 10.7270/Q2PZ5BRC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
AMPK alpha2/beta1/gamma1

  (319/331 = 96%)
(Homo sapiens (Human))
BDBM237920
PNG
(US9394285, 1)
Show SMILES OC(=O)c1c[nH]c2cc(Cl)c(cc12)-c1ccc(cc1)C1(O)CCC1
Show InChI InChI=1S/C19H16ClNO3/c20-16-9-17-14(15(10-21-17)18(22)23)8-13(16)11-2-4-12(5-3-11)19(24)6-1-7-19/h2-5,8-10,21,24H,1,6-7H2,(H,22,23)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/an/a 6.80n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of recombinant human AMPK alpha2/beta1/gamma1 using Cy5-labelled SAMS as substrate assessed as protection from Thr172 residue dephosphoryl...


J Med Chem 59: 8068-81 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00866
BindingDB Entry DOI: 10.7270/Q2PZ5BRC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5'-AMP-activated protein kinase Complex 1

  (494/549 = 90%)
(Homo sapiens (Human))
BDBM237920
PNG
(US9394285, 1)
Show SMILES OC(=O)c1c[nH]c2cc(Cl)c(cc12)-c1ccc(cc1)C1(O)CCC1
Show InChI InChI=1S/C19H16ClNO3/c20-16-9-17-14(15(10-21-17)18(22)23)8-13(16)11-2-4-12(5-3-11)19(24)6-1-7-19/h2-5,8-10,21,24H,1,6-7H2,(H,22,23)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/a 9n/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human AMPK alpha1/beta1/gamma1 by SPR binding assay


J Med Chem 59: 8068-81 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00866
BindingDB Entry DOI: 10.7270/Q2PZ5BRC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5'-AMP-activated protein kinase Complex 1

  (494/549 = 90%)
(Homo sapiens (Human))
BDBM237920
PNG
(US9394285, 1)
Show SMILES OC(=O)c1c[nH]c2cc(Cl)c(cc12)-c1ccc(cc1)C1(O)CCC1
Show InChI InChI=1S/C19H16ClNO3/c20-16-9-17-14(15(10-21-17)18(22)23)8-13(16)11-2-4-12(5-3-11)19(24)6-1-7-19/h2-5,8-10,21,24H,1,6-7H2,(H,22,23)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/an/a 3.30n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of recombinant human AMPK alpha1/beta1/gamma1 using Cy5-labelled SAMS as substrate in presence of ATP by TR-FRET assay


J Med Chem 59: 8068-81 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00866
BindingDB Entry DOI: 10.7270/Q2PZ5BRC
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