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Compile Data Set for Download or QSAR

Found 49 hits with Last Name = 'reyes' and Initial = 'ar'   
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
Phosphodiesterase 3


(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 1.40E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of PDE3A (unknown origin)


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
5'-AMP-activated protein kinase Complex 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/an/an/a 12n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Allosteric activation of human AMPK alpha1/beta1/gamma1 by TR-FRET assay


J Med Chem 61: 2372-2383 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01641
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM18137
PNG
(AMP | CHEMBL752 | [(2R,3S,4R,5R)-5-adenin-9-yl-3,4...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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n/an/an/a 3.70E+3n/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


(Homo sapiens (Human))
BDBM237921
PNG
(US9394285, 2)
Show SMILES OCc1ccc(cc1)-c1cc2c(c[nH]c2cc1Cl)C(O)=O
Show InChI InChI=1S/C16H12ClNO3/c17-14-6-15-12(13(7-18-15)16(20)21)5-11(14)10-3-1-9(8-19)2-4-10/h1-7,18-19H,8H2,(H,20,21)
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n/an/an/a 150n/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
5'-AMP-activated protein kinase catalytic subunit alpha-1/beta-1/gamma-1


(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)
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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


(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/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


(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/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


(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/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)
5'-AMP-activated protein kinase Complex 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/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


(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/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)
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM60978
PNG
(6-Chloro-5-(4-methoxyphenyl)-1H-indazole-3-carboxy...)
Show SMILES COc1ccc(cc1)-c1cc2c(n[nH]c2cc1Cl)C(O)=O
Show InChI InChI=1S/C15H11ClN2O3/c1-21-9-4-2-8(3-5-9)10-6-11-13(7-12(10)16)17-18-14(11)15(19)20/h2-7H,1H3,(H,17,18)(H,19,20)
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n/an/an/an/a 323n/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
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM237952
PNG
(US9394285, 33)
Show SMILES COc1ccc(cc1)-c1cc2c(c[nH]c2cc1Cl)C(O)=O
Show InChI InChI=1S/C16H12ClNO3/c1-21-10-4-2-9(3-5-10)11-6-12-13(16(19)20)8-18-15(12)7-14(11)17/h2-8,18H,1H3,(H,19,20)
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n/an/an/an/a 80n/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
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM237921
PNG
(US9394285, 2)
Show SMILES OCc1ccc(cc1)-c1cc2c(c[nH]c2cc1Cl)C(O)=O
Show InChI InChI=1S/C16H12ClNO3/c17-14-6-15-12(13(7-18-15)16(20)21)5-11(14)10-3-1-9(8-19)2-4-10/h1-7,18-19H,8H2,(H,20,21)
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n/an/an/an/a 53n/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
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM50191352
PNG
(CHEMBL3936376)
Show SMILES COc1ccc(cc1)-c1ccc2[nH]nc(C(O)=O)c2c1
Show InChI InChI=1S/C15H12N2O3/c1-20-11-5-2-9(3-6-11)10-4-7-13-12(8-10)14(15(18)19)17-16-13/h2-8H,1H3,(H,16,17)(H,18,19)
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n/an/an/a 9.95E+3n/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
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM237952
PNG
(US9394285, 33)
Show SMILES COc1ccc(cc1)-c1cc2c(c[nH]c2cc1Cl)C(O)=O
Show InChI InChI=1S/C16H12ClNO3/c1-21-10-4-2-9(3-5-10)11-6-12-13(16(19)20)8-18-15(12)7-14(11)17/h2-8,18H,1H3,(H,19,20)
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n/an/an/a 90n/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
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM237984
PNG
(US9394285, 67)
Show SMILES OC(=O)c1c[nH]c2cc(Cl)c(cc12)-c1ccc(cc1)-c1ccccc1O
Show InChI InChI=1S/C21H14ClNO3/c22-18-10-19-16(17(11-23-19)21(25)26)9-15(18)13-7-5-12(6-8-13)14-3-1-2-4-20(14)24/h1-11,23-24H,(H,25,26)
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n/an/an/a 23n/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
AMPK alpha2/beta1/gamma1


(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/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)
AMPK alpha2/beta2/gamma3


(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/an/an/a>4.00E+4n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of recombinant human AMPK alpha2/beta2/gamma3 by 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
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM50191352
PNG
(CHEMBL3936376)
Show SMILES COc1ccc(cc1)-c1ccc2[nH]nc(C(O)=O)c2c1
Show InChI InChI=1S/C15H12N2O3/c1-20-11-5-2-9(3-6-11)10-4-7-13-12(8-10)14(15(18)19)17-16-13/h2-8H,1H3,(H,16,17)(H,18,19)
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n/an/an/an/a 3.39E+3n/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
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM60978
PNG
(6-Chloro-5-(4-methoxyphenyl)-1H-indazole-3-carboxy...)
Show SMILES COc1ccc(cc1)-c1cc2c(n[nH]c2cc1Cl)C(O)=O
Show InChI InChI=1S/C15H11ClN2O3/c1-21-9-4-2-8(3-5-9)10-6-11-13(7-12(10)16)17-18-14(11)15(19)20/h2-7H,1H3,(H,17,18)(H,19,20)
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n/an/an/a 1.78E+3n/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
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM237984
PNG
(US9394285, 67)
Show SMILES OC(=O)c1c[nH]c2cc(Cl)c(cc12)-c1ccc(cc1)-c1ccccc1O
Show InChI InChI=1S/C21H14ClNO3/c22-18-10-19-16(17(11-23-19)21(25)26)9-15(18)13-7-5-12(6-8-13)14-3-1-2-4-20(14)24/h1-11,23-24H,(H,25,26)
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n/an/an/an/a 1.30n/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 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
5'-AMP-activated protein kinase Complex 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/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)
Serotonin receptor (2b and 2c)


(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/an/an/a>3.00E+4n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant 5-HT2b receptor expressed in CHO cells measured after 30 mins by HTRF 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
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM237923
PNG
(US9394285, 4)
Show SMILES OC(=O)c1c[nH]c2cc(F)c(cc12)-c1ccc(cc1)C1(O)CCC1
Show InChI InChI=1S/C19H16FNO3/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/an/a 48n/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human BAP-tagged AMPK alpha1/beta1/gamma1 by SPR assay


J Med Chem 61: 2372-2383 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01641
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM237925
PNG
(US9394285, 6)
Show SMILES OC(=O)c1c[nH]c2cc(F)c(-c3ccc(cc3)C3(O)CCC3)c(F)c12
Show InChI InChI=1S/C19H15F2NO3/c20-13-8-14-16(12(9-22-14)18(23)24)17(21)15(13)10-2-4-11(5-3-10)19(25)6-1-7-19/h2-5,8-9,22,25H,1,6-7H2,(H,23,24)
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n/an/an/a 20n/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human BAP-tagged AMPK alpha1/beta1/gamma1 by SPR assay


J Med Chem 61: 2372-2383 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01641
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM238084
PNG
(US9394285, 178 | US9394285, 179)
Show SMILES OC(=O)c1c[nH]c2cc(Cl)c(cc12)-c1ccc(cc1)C1CCCCO1
Show InChI InChI=1/C20H18ClNO3/c21-17-10-18-15(16(11-22-18)20(23)24)9-14(17)12-4-6-13(7-5-12)19-3-1-2-8-25-19/h4-7,9-11,19,22H,1-3,8H2,(H,23,24)
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n/an/an/a 14n/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human BAP-tagged AMPK alpha1/beta1/gamma1 by SPR assay


J Med Chem 61: 2372-2383 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01641
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM50244636
PNG
(CHEMBL4087189)
Show SMILES COc1ccc(cn1)-c1cc2c(c[nH]c2cc1Cl)C(O)=O
Show InChI InChI=1S/C15H11ClN2O3/c1-21-14-3-2-8(6-18-14)9-4-10-11(15(19)20)7-17-13(10)5-12(9)16/h2-7,17H,1H3,(H,19,20)
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n/an/an/a 1.70E+3n/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human BAP-tagged AMPK alpha1/beta1/gamma1 by SPR assay


J Med Chem 61: 2372-2383 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01641
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM50244665
PNG
(CHEMBL4097332)
Show SMILES CN(C)c1ccc(cn1)-c1cc2c(c[nH]c2cc1Cl)C(O)=O
Show InChI InChI=1S/C16H14ClN3O2/c1-20(2)15-4-3-9(7-19-15)10-5-11-12(16(21)22)8-18-14(11)6-13(10)17/h3-8,18H,1-2H3,(H,21,22)
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n/an/an/a 410n/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human BAP-tagged AMPK alpha1/beta1/gamma1 by SPR assay


J Med Chem 61: 2372-2383 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01641
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 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/an/a 9n/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human BAP-tagged AMPK alpha1/beta1/gamma1 by SPR assay


J Med Chem 61: 2372-2383 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01641
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM50244667
PNG
(CHEMBL4105032)
Show SMILES OC(=O)c1c[nH]c2cc(F)c(-c3ccc(cc3)[C@@H]3CCCCO3)c(F)c12
Show InChI InChI=1/C20H17F2NO3/c21-14-9-15-18(13(10-23-15)20(24)25)19(22)17(14)12-6-4-11(5-7-12)16-3-1-2-8-26-16/h4-7,9-10,16,23H,1-3,8H2,(H,24,25)/t16-/s2
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n/an/an/a 14n/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human BAP-tagged AMPK alpha1/beta1/gamma1 by SPR assay


J Med Chem 61: 2372-2383 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01641
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM50244665
PNG
(CHEMBL4097332)
Show SMILES CN(C)c1ccc(cn1)-c1cc2c(c[nH]c2cc1Cl)C(O)=O
Show InChI InChI=1S/C16H14ClN3O2/c1-20(2)15-4-3-9(7-19-15)10-5-11-12(16(21)22)8-18-14(11)6-13(10)17/h3-8,18H,1-2H3,(H,21,22)
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n/an/an/an/a 270n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Allosteric activation of human AMPK alpha1/beta1/gamma1 by TR-FRET assay


J Med Chem 61: 2372-2383 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01641
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM50244668
PNG
(CHEMBL4059813)
Show SMILES OC(=O)c1c[nH]c2cc(F)c(-c3ccc(cc3)[C@H]3CCCCO3)c(F)c12
Show InChI InChI=1/C20H17F2NO3/c21-14-9-15-18(13(10-23-15)20(24)25)19(22)17(14)12-6-4-11(5-7-12)16-3-1-2-8-26-16/h4-7,9-10,16,23H,1-3,8H2,(H,24,25)/t16-/s2
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n/an/an/an/a 62n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Allosteric activation of human AMPK alpha1/beta1/gamma1 by TR-FRET assay


J Med Chem 61: 2372-2383 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01641
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM238084
PNG
(US9394285, 178 | US9394285, 179)
Show SMILES OC(=O)c1c[nH]c2cc(Cl)c(cc12)-c1ccc(cc1)C1CCCCO1
Show InChI InChI=1/C20H18ClNO3/c21-17-10-18-15(16(11-22-18)20(23)24)9-14(17)12-4-6-13(7-5-12)19-3-1-2-8-25-19/h4-7,9-11,19,22H,1-3,8H2,(H,23,24)
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n/an/an/an/a 24n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Allosteric activation of human AMPK alpha1/beta1/gamma1 by TR-FRET assay


J Med Chem 61: 2372-2383 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01641
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM237958
PNG
(US9394285, 39)
Show SMILES OC(=O)c1c[nH]c2cc(Cl)c(cc12)-c1ccc(OCCCN2CCOCC2)cc1
Show InChI InChI=1S/C22H23ClN2O4/c23-20-13-21-18(19(14-24-21)22(26)27)12-17(20)15-2-4-16(5-3-15)29-9-1-6-25-7-10-28-11-8-25/h2-5,12-14,24H,1,6-11H2,(H,26,27)
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n/an/an/an/a 43n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Allosteric activation of human AMPK alpha1/beta1/gamma1 by TR-FRET assay


J Med Chem 61: 2372-2383 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01641
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM238051
PNG
(US9394285, 139)
Show SMILES OCCOc1ccc(cc1)-c1cc2c(c[nH]c2cc1Cl)C(O)=O
Show InChI InChI=1S/C17H14ClNO4/c18-15-8-16-13(14(9-19-16)17(21)22)7-12(15)10-1-3-11(4-2-10)23-6-5-20/h1-4,7-9,19-20H,5-6H2,(H,21,22)
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n/an/an/an/a 47n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Allosteric activation of human AMPK alpha1/beta1/gamma1 by TR-FRET assay


J Med Chem 61: 2372-2383 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01641
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM237925
PNG
(US9394285, 6)
Show SMILES OC(=O)c1c[nH]c2cc(F)c(-c3ccc(cc3)C3(O)CCC3)c(F)c12
Show InChI InChI=1S/C19H15F2NO3/c20-13-8-14-16(12(9-22-14)18(23)24)17(21)15(13)10-2-4-11(5-3-10)19(25)6-1-7-19/h2-5,8-9,22,25H,1,6-7H2,(H,23,24)
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n/an/an/an/a 35n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Allosteric activation of human AMPK alpha1/beta1/gamma1 by TR-FRET assay


J Med Chem 61: 2372-2383 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01641
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM237931
PNG
(US9394285, 12)
Show SMILES OC(=O)c1c[nH]c2cc(C#N)c(cc12)-c1ccc(cc1)C1(O)CCC1
Show InChI InChI=1S/C20H16N2O3/c21-10-13-8-18-16(17(11-22-18)19(23)24)9-15(13)12-2-4-14(5-3-12)20(25)6-1-7-20/h2-5,8-9,11,22,25H,1,6-7H2,(H,23,24)
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n/an/an/an/a 100n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Allosteric activation of human AMPK alpha1/beta1/gamma1 by TR-FRET assay


J Med Chem 61: 2372-2383 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01641
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM50244667
PNG
(CHEMBL4105032)
Show SMILES OC(=O)c1c[nH]c2cc(F)c(-c3ccc(cc3)[C@@H]3CCCCO3)c(F)c12
Show InChI InChI=1/C20H17F2NO3/c21-14-9-15-18(13(10-23-15)20(24)25)19(22)17(14)12-6-4-11(5-7-12)16-3-1-2-8-26-16/h4-7,9-10,16,23H,1-3,8H2,(H,24,25)/t16-/s2
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n/an/an/an/a 22n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Allosteric activation of human AMPK alpha1/beta1/gamma1 by TR-FRET assay


J Med Chem 61: 2372-2383 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01641
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 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/an/an/a 5.60n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Allosteric activation of human AMPK alpha1/beta1/gamma1 by TR-FRET assay


J Med Chem 61: 2372-2383 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01641
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM50244669
PNG
(CHEMBL4079303)
Show SMILES COc1ccc(c(OC)n1)-c1cc2c(c[nH]c2cc1Cl)C(O)=O
Show InChI InChI=1S/C16H13ClN2O4/c1-22-14-4-3-8(15(19-14)23-2)9-5-10-11(16(20)21)7-18-13(10)6-12(9)17/h3-7,18H,1-2H3,(H,20,21)
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n/an/an/an/a 1.60E+3n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Allosteric activation of human AMPK alpha1/beta1/gamma1 by TR-FRET assay


J Med Chem 61: 2372-2383 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01641
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM237931
PNG
(US9394285, 12)
Show SMILES OC(=O)c1c[nH]c2cc(C#N)c(cc12)-c1ccc(cc1)C1(O)CCC1
Show InChI InChI=1S/C20H16N2O3/c21-10-13-8-18-16(17(11-22-18)19(23)24)9-15(13)12-2-4-14(5-3-12)20(25)6-1-7-20/h2-5,8-9,11,22,25H,1,6-7H2,(H,23,24)
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n/an/an/a 48n/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human BAP-tagged AMPK alpha1/beta1/gamma1 by SPR assay


J Med Chem 61: 2372-2383 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01641
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM237958
PNG
(US9394285, 39)
Show SMILES OC(=O)c1c[nH]c2cc(Cl)c(cc12)-c1ccc(OCCCN2CCOCC2)cc1
Show InChI InChI=1S/C22H23ClN2O4/c23-20-13-21-18(19(14-24-21)22(26)27)12-17(20)15-2-4-16(5-3-15)29-9-1-6-25-7-10-28-11-8-25/h2-5,12-14,24H,1,6-11H2,(H,26,27)
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n/an/an/a 22n/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human BAP-tagged AMPK alpha1/beta1/gamma1 by SPR assay


J Med Chem 61: 2372-2383 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01641
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM50244669
PNG
(CHEMBL4079303)
Show SMILES COc1ccc(c(OC)n1)-c1cc2c(c[nH]c2cc1Cl)C(O)=O
Show InChI InChI=1S/C16H13ClN2O4/c1-22-14-4-3-8(15(19-14)23-2)9-5-10-11(16(20)21)7-18-13(10)6-12(9)17/h3-7,18H,1-2H3,(H,20,21)
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n/an/an/a 580n/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human BAP-tagged AMPK alpha1/beta1/gamma1 by SPR assay


J Med Chem 61: 2372-2383 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01641
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 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/an/a 14n/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human BAP-tagged AMPK alpha1/beta1/gamma1 by SPR assay


J Med Chem 61: 2372-2383 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01641
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM238086
PNG
(US9394285, 181)
Show SMILES COCCOc1ccc(cc1)-c1cc2c(c[nH]c2cc1Cl)C(O)=O
Show InChI InChI=1S/C18H16ClNO4/c1-23-6-7-24-12-4-2-11(3-5-12)13-8-14-15(18(21)22)10-20-17(14)9-16(13)19/h2-5,8-10,20H,6-7H2,1H3,(H,21,22)
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n/an/an/an/a 57n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Allosteric activation of human AMPK alpha1/beta1/gamma1 by TR-FRET assay


J Med Chem 61: 2372-2383 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01641
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM237923
PNG
(US9394285, 4)
Show SMILES OC(=O)c1c[nH]c2cc(F)c(cc12)-c1ccc(cc1)C1(O)CCC1
Show InChI InChI=1S/C19H16FNO3/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/an/an/a 52n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Allosteric activation of human AMPK alpha1/beta1/gamma1 by TR-FRET assay


J Med Chem 61: 2372-2383 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01641
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM50244636
PNG
(CHEMBL4087189)
Show SMILES COc1ccc(cn1)-c1cc2c(c[nH]c2cc1Cl)C(O)=O
Show InChI InChI=1S/C15H11ClN2O3/c1-21-14-3-2-8(6-18-14)9-4-10-11(15(19)20)7-17-13(10)5-12(9)16/h2-7,17H,1H3,(H,19,20)
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n/an/an/an/a 1.20E+3n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Allosteric activation of human AMPK alpha1/beta1/gamma1 by TR-FRET assay


J Med Chem 61: 2372-2383 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01641
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM18137
PNG
(AMP | CHEMBL752 | [(2R,3S,4R,5R)-5-adenin-9-yl-3,4...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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n/an/an/an/a 1.52E+3n/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 Complex 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/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)