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Compile Data Set for Download or QSAR

Found 32 hits Enz. Inhib. hit(s) with Target = '5'-AMP-activated protein kinase subunit beta-1'   
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 subunit beta-1


(Homo sapiens (Human))
BDBM50402020
PNG
(CHEMBL2205426)
Show SMILES CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(cc3)-c3ccncc3)n2)c(=O)c1=O
Show InChI InChI=1S/C23H22N6O2/c1-23(2,3)29-19-18(20(30)21(19)31)27-17-10-13-25-22(28-17)26-16-6-4-14(5-7-16)15-8-11-24-12-9-15/h4-13,29H,1-3H3,(H2,25,26,27,28)
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333n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant AMPK after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP


Bioorg Med Chem Lett 22: 7615-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.009
BindingDB Entry DOI: 10.7270/Q2XK8GQ3
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase subunit beta-1


(Homo sapiens (Human))
BDBM50224883
PNG
(7-chloro-3-oxo-8-[(thiazol-5-ylmethyl)-amino]-11,1...)
Show SMILES Clc1cc2NC(=O)Nc3cnc(C#N)c(OCCCCOc2cc1NCc1cncs1)n3
Show InChI InChI=1S/C20H18ClN7O3S/c21-13-5-15-17(6-14(13)24-9-12-8-23-11-32-12)30-3-1-2-4-31-19-16(7-22)25-10-18(27-19)28-20(29)26-15/h5-6,8,10-11,24H,1-4,9H2,(H2,26,27,28,29)
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1.54E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of AMPK


Bioorg Med Chem Lett 17: 6593-601 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.063
BindingDB Entry DOI: 10.7270/Q2X067WT
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase subunit beta-1/5'-AMP-activated protein kinase subunit gamma-1/Dual specificity protein kinase CLK2


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a<1n/an/an/an/an/an/a



Vanderbilt University



Assay Description
Shown are the IC50s (concentrations causing 50% inhibition) of DM and the analogues for the in vitro kinase assays using the following purified human...


ACS Chem Biol 5: 245-53 (2010)


Article DOI: 10.1021/cb9002865
BindingDB Entry DOI: 10.7270/Q2JW8C78
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase subunit beta-1


(Homo sapiens (Human))
BDBM50434751
PNG
(CHEMBL2385579)
Show SMILES C1CN(CCO1)c1ccc(cc1)-c1cnc2c(cnn2c1)-c1cn[nH]c1
Show InChI InChI=1S/C19H18N6O/c1-3-17(24-5-7-26-8-6-24)4-2-14(1)16-9-20-19-18(12-23-25(19)13-16)15-10-21-22-11-15/h1-4,9-13H,5-8H2,(H,21,22)
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n/an/a 40n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of AMPK (unknown origin)


Bioorg Med Chem Lett 23: 3248-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.113
BindingDB Entry DOI: 10.7270/Q2WW7K3P
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase subunit beta-1


(Homo sapiens (Human))
BDBM50434748
PNG
(CHEMBL2385600)
Show SMILES COc1ccc(cc1)-c1cnc2c(cnn2c1)-c1cn[nH]c1
Show InChI InChI=1S/C16H13N5O/c1-22-14-4-2-11(3-5-14)13-6-17-16-15(9-20-21(16)10-13)12-7-18-19-8-12/h2-10H,1H3,(H,18,19)
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n/an/a 44n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of AMPK (unknown origin)


Bioorg Med Chem Lett 23: 3248-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.113
BindingDB Entry DOI: 10.7270/Q2WW7K3P
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase subunit beta-1


(Homo sapiens (Human))
BDBM50434749
PNG
(CHEMBL2385586)
Show SMILES C1CN(CCN1)c1ccc(cc1)-c1cnc2c(cnn2c1)-c1cn[nH]c1
Show InChI InChI=1S/C19H19N7/c1-3-17(25-7-5-20-6-8-25)4-2-14(1)16-9-21-19-18(12-24-26(19)13-16)15-10-22-23-11-15/h1-4,9-13,20H,5-8H2,(H,22,23)
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n/an/a 82n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of AMPK (unknown origin)


Bioorg Med Chem Lett 23: 3248-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.113
BindingDB Entry DOI: 10.7270/Q2WW7K3P
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase subunit beta-1/5'-AMP-activated protein kinase subunit gamma-1/Dual specificity protein kinase CLK2


(Homo sapiens (Human))
BDBM50262685
PNG
(6-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-3-(pyridin-...)
Show SMILES C(CN1CCCCC1)Oc1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccncc1
Show InChI InChI=1S/C24H25N5O/c1-2-12-28(13-3-1)14-15-30-22-6-4-19(5-7-22)21-16-26-24-23(17-27-29(24)18-21)20-8-10-25-11-9-20/h4-11,16-18H,1-3,12-15H2
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n/an/a 235n/an/an/an/an/an/a



Vanderbilt University



Assay Description
Shown are the IC50s (concentrations causing 50% inhibition) of DM and the analogues for the in vitro kinase assays using the following purified human...


ACS Chem Biol 5: 245-53 (2010)


Article DOI: 10.1021/cb9002865
BindingDB Entry DOI: 10.7270/Q2JW8C78
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5'-AMP-activated protein kinase subunit beta-1


(Homo sapiens (Human))
BDBM50262685
PNG
(6-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-3-(pyridin-...)
Show SMILES C(CN1CCCCC1)Oc1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccncc1
Show InChI InChI=1S/C24H25N5O/c1-2-12-28(13-3-1)14-15-30-22-6-4-19(5-7-22)21-16-26-24-23(17-27-29(24)18-21)20-8-10-25-11-9-20/h4-11,16-18H,1-3,12-15H2
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n/an/a 235n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of AMPK (unknown origin)


Bioorg Med Chem Lett 23: 3248-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.113
BindingDB Entry DOI: 10.7270/Q2WW7K3P
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase subunit beta-1


(Homo sapiens (Human))
BDBM50262685
PNG
(6-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-3-(pyridin-...)
Show SMILES C(CN1CCCCC1)Oc1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccncc1
Show InChI InChI=1S/C24H25N5O/c1-2-12-28(13-3-1)14-15-30-22-6-4-19(5-7-22)21-16-26-24-23(17-27-29(24)18-21)20-8-10-25-11-9-20/h4-11,16-18H,1-3,12-15H2
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n/an/a 318n/an/an/an/an/an/a



Vanderbilt University

US Patent


Assay Description
Kinase assays were performed using the assay kit by Reaction Biology Corp (Malvern, Pa.). The compounds were tested at 10 concentrations by 3-fold se...


US Patent US9040694 (2015)


BindingDB Entry DOI: 10.7270/Q2X065SN
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase subunit beta-1


(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)
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n/an/a 400n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of recombinant AMPKbeta1 in cryopreserved human hepatocytes assessed as reduction in 14C-2-acetic acid incorporation after 1 hr by scintil...


J Med Chem 61: 7273-7288 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00807
BindingDB Entry DOI: 10.7270/Q2Q242WT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5'-AMP-activated protein kinase subunit beta-1


(Homo sapiens (Human))
BDBM238079
PNG
(US9394285, 173)
Show SMILES COc1nc(ccc1-c1cc2c(c[nH]c2cc1Cl)C(O)=O)N(C)C
Show InChI InChI=1S/C17H16ClN3O3/c1-21(2)15-5-4-9(16(20-15)24-3)10-6-11-12(17(22)23)8-19-14(11)7-13(10)18/h4-8,19H,1-3H3,(H,22,23)
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n/an/a 420n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of recombinant AMPKbeta1 in cryopreserved human hepatocytes assessed as reduction in 14C-2-acetic acid incorporation after 1 hr by scintil...


J Med Chem 61: 7273-7288 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00807
BindingDB Entry DOI: 10.7270/Q2Q242WT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5'-AMP-activated protein kinase subunit beta-1


(Homo sapiens (Human))
BDBM36355
PNG
(4-(2-(4-(3-(quinolin-4-yl)pyrazolo[1,5-a]pyrimidin...)
Show SMILES C(CN1CCOCC1)Oc1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccnc2ccccc12
Show InChI InChI=1S/C27H25N5O2/c1-2-4-26-24(3-1)23(9-10-28-26)25-18-30-32-19-21(17-29-27(25)32)20-5-7-22(8-6-20)34-16-13-31-11-14-33-15-12-31/h1-10,17-19H,11-16H2
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n/an/a 527n/an/an/an/an/an/a



Vanderbilt University

US Patent


Assay Description
Kinase assays were performed using the assay kit by Reaction Biology Corp (Malvern, Pa.). The compounds were tested at 10 concentrations by 3-fold se...


US Patent US9040694 (2015)


BindingDB Entry DOI: 10.7270/Q2X065SN
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase subunit beta-1


(Homo sapiens (Human))
BDBM50434750
PNG
(CHEMBL2385596)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccnc2ccccc12
Show InChI InChI=1S/C26H24N6/c1-30-12-14-31(15-13-30)21-8-6-19(7-9-21)20-16-28-26-24(17-29-32(26)18-20)22-10-11-27-25-5-3-2-4-23(22)25/h2-11,16-18H,12-15H2,1H3
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n/an/a 960n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of AMPK (unknown origin)


Bioorg Med Chem Lett 23: 3248-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.113
BindingDB Entry DOI: 10.7270/Q2WW7K3P
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase subunit beta-1


(Homo sapiens (Human))
BDBM50262079
PNG
(4-(6-(4-(piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyri...)
Show SMILES C1CN(CCN1)c1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccnc2ccccc12
Show InChI InChI=1S/C25H22N6/c1-2-4-24-22(3-1)21(9-10-27-24)23-16-29-31-17-19(15-28-25(23)31)18-5-7-20(8-6-18)30-13-11-26-12-14-30/h1-10,15-17,26H,11-14H2
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n/an/a 1.12E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of AMPK (unknown origin)


Bioorg Med Chem Lett 23: 3248-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.113
BindingDB Entry DOI: 10.7270/Q2WW7K3P
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase subunit beta-1


(Homo sapiens (Human))
BDBM160333
PNG
(US9040694, 5)
Show SMILES C1CN(CCN1)c1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccccc1
Show InChI InChI=1S/C22H21N5/c1-2-4-18(5-3-1)21-15-25-27-16-19(14-24-22(21)27)17-6-8-20(9-7-17)26-12-10-23-11-13-26/h1-9,14-16,23H,10-13H2
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n/an/a 1.12E+3n/an/an/an/an/an/a



Vanderbilt University

US Patent


Assay Description
Kinase assays were performed using the assay kit by Reaction Biology Corp (Malvern, Pa.). The compounds were tested at 10 concentrations by 3-fold se...


US Patent US9040694 (2015)


BindingDB Entry DOI: 10.7270/Q2X065SN
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase subunit beta-1/5'-AMP-activated protein kinase subunit gamma-1/Dual specificity protein kinase CLK2


(Homo sapiens (Human))
BDBM50262079
PNG
(4-(6-(4-(piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyri...)
Show SMILES C1CN(CCN1)c1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccnc2ccccc12
Show InChI InChI=1S/C25H22N6/c1-2-4-24-22(3-1)21(9-10-27-24)23-16-29-31-17-19(15-28-25(23)31)18-5-7-20(8-6-18)30-13-11-26-12-14-30/h1-10,15-17,26H,11-14H2
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n/an/a 1.12E+3n/an/an/an/an/an/a



Vanderbilt University



Assay Description
Shown are the IC50s (concentrations causing 50% inhibition) of DM and the analogues for the in vitro kinase assays using the following purified human...


ACS Chem Biol 5: 245-53 (2010)


Article DOI: 10.1021/cb9002865
BindingDB Entry DOI: 10.7270/Q2JW8C78
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase subunit beta-1


(Homo sapiens (Human))
BDBM36356
PNG
(DMH3 | N,N-dimethyl-3-(4- (3-(quinolin-4-yl)pyrazo...)
Show SMILES CN(C)CCCOc1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccnc2ccccc12
Show InChI InChI=1S/C26H25N5O/c1-30(2)14-5-15-32-21-10-8-19(9-11-21)20-16-28-26-24(17-29-31(26)18-20)22-12-13-27-25-7-4-3-6-23(22)25/h3-4,6-13,16-18H,5,14-15H2,1-2H3
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n/an/a 1.94E+3n/an/an/an/an/an/a



Vanderbilt University

US Patent


Assay Description
Kinase assays were performed using the assay kit by Reaction Biology Corp (Malvern, Pa.). The compounds were tested at 10 concentrations by 3-fold se...


US Patent US9040694 (2015)


BindingDB Entry DOI: 10.7270/Q2X065SN
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase subunit beta-1/5'-AMP-activated protein kinase subunit gamma-1/Dual specificity protein kinase CLK2


(Homo sapiens (Human))
BDBM36356
PNG
(DMH3 | N,N-dimethyl-3-(4- (3-(quinolin-4-yl)pyrazo...)
Show SMILES CN(C)CCCOc1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccnc2ccccc12
Show InChI InChI=1S/C26H25N5O/c1-30(2)14-5-15-32-21-10-8-19(9-11-21)20-16-28-26-24(17-29-31(26)18-20)22-12-13-27-25-7-4-3-6-23(22)25/h3-4,6-13,16-18H,5,14-15H2,1-2H3
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n/an/a 1.94E+3n/an/an/an/an/an/a



Vanderbilt University



Assay Description
Shown are the IC50s (concentrations causing 50% inhibition) of DM and the analogues for the in vitro kinase assays using the following purified human...


ACS Chem Biol 5: 245-53 (2010)


Article DOI: 10.1021/cb9002865
BindingDB Entry DOI: 10.7270/Q2JW8C78
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase subunit beta-1


(Homo sapiens (Human))
BDBM102618
PNG
(LDN-212854)
Show SMILES C1CN(CCN1)c1ccc(cc1)-c1cnc2c(cnn2c1)-c1cccc2ncccc12
Show InChI InChI=1S/C25H22N6/c1-3-21(22-4-2-10-27-24(22)5-1)23-16-29-31-17-19(15-28-25(23)31)18-6-8-20(9-7-18)30-13-11-26-12-14-30/h1-10,15-17,26H,11-14H2
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n/an/a 2.52E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of AMPK (unknown origin)


Bioorg Med Chem Lett 23: 3248-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.113
BindingDB Entry DOI: 10.7270/Q2WW7K3P
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase subunit beta-1


(Homo sapiens (Human))
BDBM50434752
PNG
(CHEMBL2385582)
Show SMILES C1CN(CCO1)c1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccnc2ccccc12
Show InChI InChI=1S/C25H21N5O/c1-2-4-24-22(3-1)21(9-10-26-24)23-16-28-30-17-19(15-27-25(23)30)18-5-7-20(8-6-18)29-11-13-31-14-12-29/h1-10,15-17H,11-14H2
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n/an/a 2.68E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of AMPK (unknown origin)


Bioorg Med Chem Lett 23: 3248-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.113
BindingDB Entry DOI: 10.7270/Q2WW7K3P
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase subunit beta-1


(Homo sapiens (Human))
BDBM5410
PNG
(4-(2-(4-(3-phenylpyrazolo[1,5- a]pyrimidin-6-yl)ph...)
Show SMILES C(CN1CCOCC1)Oc1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccccc1
Show InChI InChI=1S/C24H24N4O2/c1-2-4-20(5-3-1)23-17-26-28-18-21(16-25-24(23)28)19-6-8-22(9-7-19)30-15-12-27-10-13-29-14-11-27/h1-9,16-18H,10-15H2
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US Patent
n/an/a 2.92E+3n/an/an/an/an/an/a



Vanderbilt University

US Patent


Assay Description
Kinase assays were performed using the assay kit by Reaction Biology Corp (Malvern, Pa.). The compounds were tested at 10 concentrations by 3-fold se...


US Patent US9040694 (2015)


BindingDB Entry DOI: 10.7270/Q2X065SN
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase subunit beta-1/5'-AMP-activated protein kinase subunit gamma-1/Dual specificity protein kinase CLK2


(Homo sapiens (Human))
BDBM36355
PNG
(4-(2-(4-(3-(quinolin-4-yl)pyrazolo[1,5-a]pyrimidin...)
Show SMILES C(CN1CCOCC1)Oc1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccnc2ccccc12
Show InChI InChI=1S/C27H25N5O2/c1-2-4-26-24(3-1)23(9-10-28-26)25-18-30-32-19-21(17-29-27(25)32)20-5-7-22(8-6-20)34-16-13-31-11-14-33-15-12-31/h1-10,17-19H,11-16H2
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n/an/a 3.53E+3n/an/an/an/an/an/a



Vanderbilt University



Assay Description
Shown are the IC50s (concentrations causing 50% inhibition) of DM and the analogues for the in vitro kinase assays using the following purified human...


ACS Chem Biol 5: 245-53 (2010)


Article DOI: 10.1021/cb9002865
BindingDB Entry DOI: 10.7270/Q2JW8C78
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase subunit beta-1


(Homo sapiens (Human))
BDBM50262016
PNG
(4-(6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-y...)
Show SMILES COc1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccnc2ccccc12
Show InChI InChI=1S/C22H16N4O/c1-27-17-8-6-15(7-9-17)16-12-24-22-20(13-25-26(22)14-16)18-10-11-23-21-5-3-2-4-19(18)21/h2-14H,1H3
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n/an/a 7.26E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of AMPK (unknown origin)


Bioorg Med Chem Lett 23: 3248-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.113
BindingDB Entry DOI: 10.7270/Q2WW7K3P
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase subunit beta-1/5'-AMP-activated protein kinase subunit gamma-1/Dual specificity protein kinase CLK2


(Homo sapiens (Human))
BDBM5410
PNG
(4-(2-(4-(3-phenylpyrazolo[1,5- a]pyrimidin-6-yl)ph...)
Show SMILES C(CN1CCOCC1)Oc1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccccc1
Show InChI InChI=1S/C24H24N4O2/c1-2-4-20(5-3-1)23-17-26-28-18-21(16-25-24(23)28)19-6-8-22(9-7-19)30-15-12-27-10-13-29-14-11-27/h1-9,16-18H,10-15H2
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n/an/a 8.04E+3n/an/an/an/an/an/a



Vanderbilt University



Assay Description
Shown are the IC50s (concentrations causing 50% inhibition) of DM and the analogues for the in vitro kinase assays using the following purified human...


ACS Chem Biol 5: 245-53 (2010)


Article DOI: 10.1021/cb9002865
BindingDB Entry DOI: 10.7270/Q2JW8C78
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase subunit beta-1


(Homo sapiens (Human))
BDBM50429867
PNG
(CHEMBL2333365)
Show SMILES Cc1c(F)c(ccc1C(=O)N1CCOc2ccc(cc2C1)-c1ccc(N)nc1)S(C)(=O)=O
Show InChI InChI=1S/C23H22FN3O4S/c1-14-18(5-7-20(22(14)24)32(2,29)30)23(28)27-9-10-31-19-6-3-15(11-17(19)13-27)16-4-8-21(25)26-12-16/h3-8,11-12H,9-10,13H2,1-2H3,(H2,25,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of AMPK (unknown origin)


J Med Chem 56: 2218-34 (2013)


Article DOI: 10.1021/jm3007933
BindingDB Entry DOI: 10.7270/Q2ZC847X
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase subunit beta-1


(Homo sapiens (Human))
BDBM50463100
PNG
(CHEMBL4249790)
Show SMILES O[C@@H]1[C@@H](O)[C@H](OC(=O)c2c[nH]c3cc(Cl)c(cc23)-c2ccc(cc2)C2(O)CCC2)O[C@@H]([C@H]1O)C(O)=O |r|
Show InChI InChI=1S/C25H24ClNO9/c26-16-9-17-14(8-13(16)11-2-4-12(5-3-11)25(34)6-1-7-25)15(10-27-17)23(33)36-24-20(30)18(28)19(29)21(35-24)22(31)32/h2-5,8-10,18-21,24,27-30,34H,1,6-7H2,(H,31,32)/t18-,19-,20+,21-,24-/m0/s1
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n/an/a 1.10E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of recombinant AMPKbeta1 in cryopreserved human hepatocytes assessed as reduction in 14C-2-acetic acid incorporation after 1 hr by scintil...


J Med Chem 61: 7273-7288 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00807
BindingDB Entry DOI: 10.7270/Q2Q242WT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5'-AMP-activated protein kinase subunit beta-1


(Homo sapiens (Human))
BDBM50463101
PNG
(CHEMBL4250253)
Show SMILES COc1nc(ccc1-c1cc2c(c[nH]c2cc1Cl)C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)N(C)C |r|
Show InChI InChI=1S/C23H24ClN3O9/c1-27(2)15-5-4-9(20(26-15)34-3)10-6-11-12(8-25-14(11)7-13(10)24)22(33)36-23-18(30)16(28)17(29)19(35-23)21(31)32/h4-8,16-19,23,25,28-30H,1-3H3,(H,31,32)/t16-,17-,18+,19-,23-/m0/s1
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n/an/a 2.50E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of recombinant AMPKbeta1 in cryopreserved human hepatocytes assessed as reduction in 14C-2-acetic acid incorporation after 1 hr by scintil...


J Med Chem 61: 7273-7288 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00807
BindingDB Entry DOI: 10.7270/Q2Q242WT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5'-AMP-activated protein kinase subunit beta-1


(Homo sapiens (Human))
BDBM50380246
PNG
(CHEMBL2017214)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCNCC1
Show InChI InChI=1S/C21H26N8S/c1-30-16-5-3-2-4-15(16)26-20-17-18(19(25-13-24-17)23-12-14-6-7-14)27-21(28-20)29-10-8-22-9-11-29/h2-5,13-14,22H,6-12H2,1H3,(H,23,24,25)(H,26,27,28)
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n/an/a>4.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of AMPKB1


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase subunit beta-1


(Homo sapiens (Human))
BDBM50195479
PNG
(CHEMBL3950376)
Show SMILES OC(=O)c1c[nH]c2ccc(cc12)-c1ccc(cc1)-c1c(O)cccc1O
Show InChI InChI=1S/C21H15NO4/c23-18-2-1-3-19(24)20(18)13-6-4-12(5-7-13)14-8-9-17-15(10-14)16(11-22-17)21(25)26/h1-11,22-24H,(H,25,26)
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n/an/an/an/a<500n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of human recombinant AMPK beta1 expressed in African green monkey COS7 cells or baculovirus infected insect cells assessed as increase in ...


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
5'-AMP-activated protein kinase subunit beta-1


(Homo sapiens (Human))
BDBM50195477
PNG
(CHEMBL3979403)
Show SMILES COc1cc(on1)C(O)=C1C(=O)Nc2cc(Cl)c(cc12)-c1ccc2n(C)ccc2c1
Show InChI InChI=1S/C22H16ClN3O4/c1-26-6-5-12-7-11(3-4-17(12)26)13-8-14-16(9-15(13)23)24-22(28)20(14)21(27)18-10-19(29-2)25-30-18/h3-10,27H,1-2H3,(H,24,28)/b21-20+
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n/an/an/an/a 0.700n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of recombinant human His-tagged AMPK alpha2 (2 to 552 residues)/beta1 (2 to 270 residues)/gamma2 (2 to 569 residues) expressed in baculovi...


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
5'-AMP-activated protein kinase subunit beta-1


(Rattus norvegicus)
BDBM50600527
PNG
(CHEMBL5201587)
Show SMILES OC1=C(C#N)C(=O)NC2SC=C(C12)c1ccc(cc1)-c1ccccc1O |c:1,10|
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n/an/an/an/a 800n/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128769
BindingDB Entry DOI: 10.7270/Q2DJ5KPR
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase subunit beta-1


(Homo sapiens (Human))
BDBM50246120
PNG
(CHEMBL4082745)
Show SMILES Cc1ccc(Oc2nc3cc(c(Cl)cc3[nH]2)-c2ccc(cc2)-c2ccccc2)cc1C(O)=O
Show InChI InChI=1S/C27H19ClN2O3/c1-16-7-12-20(13-21(16)26(31)32)33-27-29-24-14-22(23(28)15-25(24)30-27)19-10-8-18(9-11-19)17-5-3-2-4-6-17/h2-15H,1H3,(H,29,30)(H,31,32)
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n/an/an/an/a 26n/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant phosphorylated AMPK complex 9 alpha2/beta1/gamma3 expressed in baculovirus infected Sf21 cells assessed as phos...


J Med Chem 60: 9040-9052 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01344
BindingDB Entry DOI: 10.7270/Q2V69N0Q
More data for this
Ligand-Target Pair