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Compile Data Set for Download or QSAR

Found 41 hits of ic50 for UniProtKB: A0A024RBN1   
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
AMP-activated protein kinase (AMPK)


(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
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 Complex 1


(Homo sapiens (Human))
BDBM50536679
PNG
(CHEMBL4568087)
Show SMILES Cn1cc(cn1)-c1cnc2c(cnn2c1)-c1csc(c1)C(=O)N[C@@H]1CCCC[C@@H]1N
Show InChI InChI=1S/C21H23N7OS/c1-27-10-15(8-24-27)14-7-23-20-16(9-25-28(20)11-14)13-6-19(30-12-13)21(29)26-18-5-3-2-4-17(18)22/h6-12,17-18H,2-5,22H2,1H3,(H,26,29)/t17-,18+/m0/s1
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n/an/a 4.60n/an/an/an/an/an/a



Merck and Co.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human GST and His-tagged AMPK alpha1/beta1/gamma1 expressed in baculovirus expression system by LanthaScreen as...


Bioorg Med Chem Lett 26: 4362-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.003
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM50536675
PNG
(CHEMBL4569508)
Show SMILES FC(F)(F)CNC(=O)c1cc(cs1)-c1cnn2cc(cnc12)-c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C26H26F3N5O2S/c27-26(28,29)17-31-25(35)23-12-19(16-37-23)22-14-32-34-15-20(13-30-24(22)34)18-4-6-21(7-5-18)36-11-10-33-8-2-1-3-9-33/h4-7,12-16H,1-3,8-11,17H2,(H,31,35)
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n/an/a<10n/an/an/an/an/an/a



Merck and Co.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human GST and His-tagged AMPK alpha1/beta1/gamma1 expressed in baculovirus expression system by LanthaScreen as...


Bioorg Med Chem Lett 26: 4362-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.003
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM50536678
PNG
(CHEMBL4550702)
Show SMILES Cn1cc(cn1)-c1cnc2c(cnn2c1)-c1csc(c1)C(=O)NCC(F)(F)F
Show InChI InChI=1S/C17H13F3N6OS/c1-25-6-12(4-23-25)11-3-21-15-13(5-24-26(15)7-11)10-2-14(28-8-10)16(27)22-9-17(18,19)20/h2-8H,9H2,1H3,(H,22,27)
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n/an/a 26n/an/an/an/an/an/a



Merck and Co.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human GST and His-tagged AMPK alpha1/beta1/gamma1 expressed in baculovirus expression system by LanthaScreen as...


Bioorg Med Chem Lett 26: 4362-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.003
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 Complex 1


(Homo sapiens (Human))
BDBM50536681
PNG
(CHEMBL4552628)
Show SMILES Cc1sc(cc1-c1cnn2cc(Cl)cnc12)C(=O)N[C@@H]1[C@H](N)CCCC1(F)F
Show InChI InChI=1S/C18H18ClF2N5OS/c1-9-11(12-7-24-26-8-10(19)6-23-16(12)26)5-14(28-9)17(27)25-15-13(22)3-2-4-18(15,20)21/h5-8,13,15H,2-4,22H2,1H3,(H,25,27)/t13-,15-/m1/s1
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n/an/a 53n/an/an/an/an/an/a



Merck and Co.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human GST and His-tagged AMPK alpha1/beta1/gamma1 expressed in baculovirus expression system by LanthaScreen as...


Bioorg Med Chem Lett 26: 4362-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.003
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 Complex 1


(Homo sapiens (Human))
BDBM50208911
PNG
(CHEMBL3884319)
Show SMILES CC1(C)C(=O)N([C@H]2CCc3c2cccc3O)c2nc(Nc3ccccc3)ncc12
Show InChI InChI=1S/C23H22N4O2/c1-23(2)17-13-24-22(25-14-7-4-3-5-8-14)26-20(17)27(21(23)29)18-12-11-16-15(18)9-6-10-19(16)28/h3-10,13,18,28H,11-12H2,1-2H3,(H,24,25,26)/t18-/m0/s1
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n/an/a 98n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length N-terminal GST/N-terminal His-tagged AMPK alpha1/beta1/gamma1 expressed in baculovirus expression system


Bioorg Med Chem Lett 27: 114-120 (2017)


Article DOI: 10.1016/j.bmcl.2016.08.068
BindingDB Entry DOI: 10.7270/Q2N018JC
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM50524300
PNG
(LY2606368 | PREXASERTIB | Prexasertib)
Show SMILES COc1cccc(OCCCN)c1-c1cc(Nc2cnc(cn2)C#N)n[nH]1
Show InChI InChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25)
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n/an/a 102n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of AMPKalpha1beta1gamma1 (unknown origin) using biotin-labelled STK substrate-1 as substrate incubated for 60 mins by HTRF assay


Eur J Med Chem 173: 44-62 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.062
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM50524298
PNG
(CHEMBL4577258)
Show SMILES CC(O)=O.CNc1nc(Nc2cnc(C#N)c(O[C@@H]3CCCNC3)c2)ncc1-c1cnn(C)c1
Show InChI InChI=1S/C20H23N9O.C2H4O2/c1-22-19-16(13-8-26-29(2)12-13)11-25-20(28-19)27-14-6-18(17(7-21)24-9-14)30-15-4-3-5-23-10-15;1-2(3)4/h6,8-9,11-12,15,23H,3-5,10H2,1-2H3,(H2,22,25,27,28);1H3,(H,3,4)/t15-;/m1./s1
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n/an/a 108n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of AMPKalpha1beta1gamma1 (unknown origin) using biotin-labelled STK substrate-1 as substrate incubated for 60 mins by HTRF assay


Eur J Med Chem 173: 44-62 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.062
More data for this
Ligand-Target Pair
AMPK alpha2/beta1/gamma1


(Homo sapiens (Human))
BDBM50208911
PNG
(CHEMBL3884319)
Show SMILES CC1(C)C(=O)N([C@H]2CCc3c2cccc3O)c2nc(Nc3ccccc3)ncc12
Show InChI InChI=1S/C23H22N4O2/c1-23(2)17-13-24-22(25-14-7-4-3-5-8-14)26-20(17)27(21(23)29)18-12-11-16-15(18)9-6-10-19(16)28/h3-10,13,18,28H,11-12H2,1-2H3,(H,24,25,26)/t18-/m0/s1
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n/an/a 206n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length N-terminal GST/N-terminal His-tagged AMPK alpha2/beta1/gamma1 expressed in baculovirus expression system


Bioorg Med Chem Lett 27: 114-120 (2017)


Article DOI: 10.1016/j.bmcl.2016.08.068
BindingDB Entry DOI: 10.7270/Q2N018JC
More data for this
Ligand-Target Pair
AMP-activated protein kinase (AMPK)


(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
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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US Patent
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))
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
AMP-activated protein kinase (AMPK)


(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))
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 Complex 1


(Homo sapiens (Human))
BDBM50431029
PNG
(CHEMBL574646)
Show SMILES O=C1\C(CNC\C1=C/c1ccccn1)=C\c1ccccn1
Show InChI InChI=1S/C17H15N3O/c21-17-13(9-15-5-1-3-7-19-15)11-18-12-14(17)10-16-6-2-4-8-20-16/h1-10,18H,11-12H2/b13-9+,14-10+
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n/an/a 1.50E+3n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of recombinant AMPK A1/B1/G1 (unknown origin) by FRET-based Z'-LYTE assay


J Med Chem 56: 3456-66 (2013)


Article DOI: 10.1021/jm4002692
BindingDB Entry DOI: 10.7270/Q2SB473Z
More data for this
Ligand-Target Pair
AMP-activated protein kinase (AMPK)


(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))
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 Complex 1


(Homo sapiens (Human))
BDBM50431028
PNG
(CHEMBL2338333)
Show SMILES CN1C\C(=C/c2ccccn2)C(=O)\C(C1)=C\c1ccccn1
Show InChI InChI=1S/C18H17N3O/c1-21-12-14(10-16-6-2-4-8-19-16)18(22)15(13-21)11-17-7-3-5-9-20-17/h2-11H,12-13H2,1H3/b14-10+,15-11+
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n/an/a 2.50E+3n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of recombinant AMPK A1/B1/G1 (unknown origin) by FRET-based Z'-LYTE assay


J Med Chem 56: 3456-66 (2013)


Article DOI: 10.1021/jm4002692
BindingDB Entry DOI: 10.7270/Q2SB473Z
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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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
AMP-activated protein kinase (AMPK)


(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
AMP-activated protein kinase (AMPK)


(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 Inc

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 Complex 1


(Homo sapiens (Human))
BDBM50389320
PNG
(CHEMBL2063926)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCN(CC1)C1CCNCC1
Show InChI InChI=1S/C26H35N9S/c1-36-21-5-3-2-4-20(21)31-25-22-23(24(30-17-29-22)28-16-18-6-7-18)32-26(33-25)35-14-12-34(13-15-35)19-8-10-27-11-9-19/h2-5,17-19,27H,6-16H2,1H3,(H,28,29,30)(H,31,32,33)
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n/an/a<1.00E+4n/an/an/an/an/an/a



Janssen Pharmaceutical Companies of Johnson & Johnson L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of AMPK A1/B1/G1 by FRET assay


Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM50431025
PNG
(CHEMBL2338335)
Show SMILES CN1C[C@H](Cc2ccccn2)C(=O)C(C1)=Cc1ccccn1
Show InChI InChI=1S/C18H19N3O/c1-21-12-14(10-16-6-2-4-8-19-16)18(22)15(13-21)11-17-7-3-5-9-20-17/h2-10,15H,11-13H2,1H3/t15-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of recombinant AMPK A1/B1/G1 (unknown origin) by FRET-based Z'-LYTE assay


J Med Chem 56: 3456-66 (2013)


Article DOI: 10.1021/jm4002692
BindingDB Entry DOI: 10.7270/Q2SB473Z
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM50431026
PNG
(CHEMBL2338334)
Show SMILES CN1C[C@@H](Cc2ccccn2)C(=O)C(C1)=Cc1ccccn1
Show InChI InChI=1S/C18H19N3O/c1-21-12-14(10-16-6-2-4-8-19-16)18(22)15(13-21)11-17-7-3-5-9-20-17/h2-10,15H,11-13H2,1H3/t15-/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of recombinant AMPK A1/B1/G1 (unknown origin) by FRET-based Z'-LYTE assay


J Med Chem 56: 3456-66 (2013)


Article DOI: 10.1021/jm4002692
BindingDB Entry DOI: 10.7270/Q2SB473Z
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
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
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 Complex 1


(Homo sapiens (Human))
BDBM50431027
PNG
(CHEMBL2036343)
Show SMILES O=C1\C(CSC\C1=C/c1ccccn1)=C\c1ccccn1
Show InChI InChI=1S/C17H14N2OS/c20-17-13(9-15-5-1-3-7-18-15)11-21-12-14(17)10-16-6-2-4-8-19-16/h1-10H,11-12H2/b13-9+,14-10+
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Article
PubMed
n/an/a 2.60E+4n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of recombinant AMPK A1/B1/G1 (unknown origin) by FRET-based Z'-LYTE assay


J Med Chem 56: 3456-66 (2013)


Article DOI: 10.1021/jm4002692
BindingDB Entry DOI: 10.7270/Q2SB473Z
More data for this
Ligand-Target Pair
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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Article
PubMed
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 Complex 1


(Homo sapiens (Human))
BDBM50431030
PNG
(CHEMBL379849)
Show SMILES Fc1ccccc1\C=C1/CNC\C(=C/c2ccccc2F)C1=O
Show InChI InChI=1S/C19H15F2NO/c20-17-7-3-1-5-13(17)9-15-11-22-12-16(19(15)23)10-14-6-2-4-8-18(14)21/h1-10,22H,11-12H2/b15-9+,16-10+
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n/an/a 4.60E+4n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of recombinant AMPK A1/B1/G1 (unknown origin) by FRET-based Z'-LYTE assay


J Med Chem 56: 3456-66 (2013)


Article DOI: 10.1021/jm4002692
BindingDB Entry DOI: 10.7270/Q2SB473Z
More data for this
Ligand-Target Pair