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Compile Data Set for Download or QSAR

Found 23 hits of ec50 data for polymerid = 50003129,8886   
Target
(Institution)
LigandTarget
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
AMPK subunit alpha-2


(Homo sapiens (Human))
BDBM244234
PNG
(US9428501, 58)
Show SMILES CCOc1cnc(CN2CCC(CC2)n2cc3cc(ccc3n2)C(=O)N2CCN(Cc3ccc(cc3)C(F)(F)F)CC2)cn1
Show InChI InChI=1S/C32H36F3N7O2/c1-2-44-30-19-36-27(18-37-30)22-39-11-9-28(10-12-39)42-21-25-17-24(5-8-29(25)38-42)31(43)41-15-13-40(14-16-41)20-23-3-6-26(7-4-23)32(33,34)35/h3-8,17-19,21,28H,2,9-16,20,22H2,1H3
PDB

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n/an/an/an/a 0.860n/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
In order to make MDA-MB-453 cell become 15000 cells per well, each 36 μl was seeded in Leibovitz's L-15 medium including 10% fetal bovine serum (m...


US Patent US9428501 (2016)

More data for this
Ligand-Target Pair
AMPK subunit alpha-2


(Homo sapiens (Human))
BDBM244236
PNG
(US9428501, 69)
Show SMILES CCOc1cnc(CN2CCC(CC2)c2ccc3cc(C(=O)N4CCN(Cc5ccc(cc5)C#N)CC4)n(C)c3c2)cn1
Show InChI InChI=1S/C34H39N7O2/c1-3-43-33-22-36-30(21-37-33)24-39-12-10-27(11-13-39)28-8-9-29-19-32(38(2)31(29)18-28)34(42)41-16-14-40(15-17-41)23-26-6-4-25(20-35)5-7-26/h4-9,18-19,21-22,27H,3,10-17,23-24H2,1-2H3
PDB

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n/an/an/an/a 1.80n/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
In order to make MDA-MB-453 cell become 15000 cells per well, each 36 μl was seeded in Leibovitz's L-15 medium including 10% fetal bovine serum (m...


US Patent US9428501 (2016)

More data for this
Ligand-Target Pair
AMPK subunit alpha-2


(Homo sapiens (Human))
BDBM244233
PNG
(US9428501, 57)
Show SMILES COc1ccc(CN2CCC(CC2)n2cc3cc(ccc3n2)C(=O)N2CCN(Cc3ccc(cc3)C(F)(F)F)CC2)cn1
Show InChI InChI=1S/C32H35F3N6O2/c1-43-30-9-4-24(19-36-30)21-38-12-10-28(11-13-38)41-22-26-18-25(5-8-29(26)37-41)31(42)40-16-14-39(15-17-40)20-23-2-6-27(7-3-23)32(33,34)35/h2-9,18-19,22,28H,10-17,20-21H2,1H3
PDB

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n/an/an/an/a 1.80n/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
In order to make MDA-MB-453 cell become 15000 cells per well, each 36 μl was seeded in Leibovitz's L-15 medium including 10% fetal bovine serum (m...


US Patent US9428501 (2016)

More data for this
Ligand-Target Pair
AMPK subunit alpha-2


(Homo sapiens (Human))
BDBM244235
PNG
(US9428501, 66)
Show SMILES CCOc1cnc(CN2CCC(CC2)c2ccc3n(C)c(cc3c2)C(=O)N2CCN(Cc3ccc(cc3)C#N)CC2)cn1
Show InChI InChI=1S/C34H39N7O2/c1-3-43-33-22-36-30(21-37-33)24-39-12-10-27(11-13-39)28-8-9-31-29(18-28)19-32(38(31)2)34(42)41-16-14-40(15-17-41)23-26-6-4-25(20-35)5-7-26/h4-9,18-19,21-22,27H,3,10-17,23-24H2,1-2H3
PDB

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n/an/an/an/a 2.80n/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
In order to make MDA-MB-453 cell become 15000 cells per well, each 36 μl was seeded in Leibovitz's L-15 medium including 10% fetal bovine serum (m...


US Patent US9428501 (2016)

More data for this
Ligand-Target Pair
AMPK subunit alpha-2


(Homo sapiens (Human))
BDBM244223
PNG
(US9428501, 18)
Show SMILES COc1ccc(CN2CCC(CC2)c2ccc3nc(C(=O)N4CCN(Cc5ccc(cc5)C(F)(F)F)CC4)n(C)c3c2)cn1
Show InChI InChI=1S/C33H37F3N6O2/c1-39-29-19-26(25-11-13-40(14-12-25)22-24-5-10-30(44-2)37-20-24)6-9-28(29)38-31(39)32(43)42-17-15-41(16-18-42)21-23-3-7-27(8-4-23)33(34,35)36/h3-10,19-20,25H,11-18,21-22H2,1-2H3
PDB

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n/an/an/an/a 3n/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
In order to make MDA-MB-453 cell become 15000 cells per well, each 36 μl was seeded in Leibovitz's L-15 medium including 10% fetal bovine serum (m...


US Patent US9428501 (2016)

More data for this
Ligand-Target Pair
AMPK subunit alpha-2


(Homo sapiens (Human))
BDBM244237
PNG
(US9428501, 79)
Show SMILES COc1cnc(CN2CCC(CC2)c2ccc3n(C)c(cc3c2)C(=O)N2CCN(Cc3ccc(cc3)C#N)CC2)cn1
Show InChI InChI=1S/C33H37N7O2/c1-37-30-8-7-27(26-9-11-38(12-10-26)23-29-20-36-32(42-2)21-35-29)17-28(30)18-31(37)33(41)40-15-13-39(14-16-40)22-25-5-3-24(19-34)4-6-25/h3-8,17-18,20-21,26H,9-16,22-23H2,1-2H3
PDB

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n/an/an/an/a 3.30n/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
In order to make MDA-MB-453 cell become 15000 cells per well, each 36 μl was seeded in Leibovitz's L-15 medium including 10% fetal bovine serum (m...


US Patent US9428501 (2016)

More data for this
Ligand-Target Pair
AMPK subunit alpha-2


(Homo sapiens (Human))
BDBM244226
PNG
(US9428501, 35)
Show SMILES COc1ccc(CN2CCC(CC2)c2ccc3nc(cn3c2)C(=O)N2CCN(Cc3ccc(cc3)C(F)(F)F)CC2)cn1
Show InChI InChI=1S/C32H35F3N6O2/c1-43-30-9-4-24(18-36-30)20-38-12-10-25(11-13-38)26-5-8-29-37-28(22-41(29)21-26)31(42)40-16-14-39(15-17-40)19-23-2-6-27(7-3-23)32(33,34)35/h2-9,18,21-22,25H,10-17,19-20H2,1H3
PDB

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n/an/an/an/a 3.60n/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
In order to make MDA-MB-453 cell become 15000 cells per well, each 36 μl was seeded in Leibovitz's L-15 medium including 10% fetal bovine serum (m...


US Patent US9428501 (2016)

More data for this
Ligand-Target Pair
AMPK subunit alpha-2


(Homo sapiens (Human))
BDBM244227
PNG
(US9428501, 36)
Show SMILES COc1ccc(CN2CCC(CC2)c2ccn3cc(nc3c2)C(=O)N2CCN(Cc3ccc(cc3)C(F)(F)F)CC2)cn1
Show InChI InChI=1S/C32H35F3N6O2/c1-43-30-7-4-24(19-36-30)21-38-11-8-25(9-12-38)26-10-13-41-22-28(37-29(41)18-26)31(42)40-16-14-39(15-17-40)20-23-2-5-27(6-3-23)32(33,34)35/h2-7,10,13,18-19,22,25H,8-9,11-12,14-17,20-21H2,1H3
PDB

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n/an/an/an/a 5.10n/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
In order to make MDA-MB-453 cell become 15000 cells per well, each 36 μl was seeded in Leibovitz's L-15 medium including 10% fetal bovine serum (m...


US Patent US9428501 (2016)

More data for this
Ligand-Target Pair
AMPK subunit alpha-2


(Homo sapiens (Human))
BDBM244230
PNG
(US9428501, 44)
Show SMILES COc1ccc(CN2CCC(CC2)c2cc3cc(C(=O)N4CCN(Cc5ccc(cc5)C(F)(F)F)CC4)n(C)c3cn2)cn1
Show InChI InChI=1S/C33H37F3N6O2/c1-39-29(32(43)42-15-13-41(14-16-42)21-23-3-6-27(7-4-23)33(34,35)36)18-26-17-28(37-20-30(26)39)25-9-11-40(12-10-25)22-24-5-8-31(44-2)38-19-24/h3-8,17-20,25H,9-16,21-22H2,1-2H3
PDB

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n/an/an/an/a 5.20n/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
In order to make MDA-MB-453 cell become 15000 cells per well, each 36 μl was seeded in Leibovitz's L-15 medium including 10% fetal bovine serum (m...


US Patent US9428501 (2016)

More data for this
Ligand-Target Pair
AMPK subunit alpha-2


(Homo sapiens (Human))
BDBM244231
PNG
(US9428501, 49)
Show SMILES COc1ccc(CN2CCC(CC2)c2ccn3nc(cc3c2)C(=O)N2CCN(Cc3ccc(cc3)C(F)(F)F)CC2)cn1
Show InChI InChI=1S/C32H35F3N6O2/c1-43-30-7-4-24(20-36-30)22-38-11-8-25(9-12-38)26-10-13-41-28(18-26)19-29(37-41)31(42)40-16-14-39(15-17-40)21-23-2-5-27(6-3-23)32(33,34)35/h2-7,10,13,18-20,25H,8-9,11-12,14-17,21-22H2,1H3
PDB

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n/an/an/an/a 6.5n/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
In order to make MDA-MB-453 cell become 15000 cells per well, each 36 μl was seeded in Leibovitz's L-15 medium including 10% fetal bovine serum (m...


US Patent US9428501 (2016)

More data for this
Ligand-Target Pair
AMPK subunit alpha-2


(Homo sapiens (Human))
BDBM244220
PNG
(US9428501, 7)
Show SMILES COc1cnc(CN2CCC(CC2)c2ccc3[nH]c(nc3c2)C(=O)N2CCN(Cc3ccc(cc3)C(F)(F)F)CC2)cn1
Show InChI InChI=1S/C31H34F3N7O2/c1-43-28-18-35-25(17-36-28)20-39-10-8-22(9-11-39)23-4-7-26-27(16-23)38-29(37-26)30(42)41-14-12-40(13-15-41)19-21-2-5-24(6-3-21)31(32,33)34/h2-7,16-18,22H,8-15,19-20H2,1H3,(H,37,38)
PDB

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n/an/an/an/a 8.30n/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
In order to make MDA-MB-453 cell become 15000 cells per well, each 36 μl was seeded in Leibovitz's L-15 medium including 10% fetal bovine serum (m...


US Patent US9428501 (2016)

More data for this
Ligand-Target Pair
AMPK subunit alpha-2


(Homo sapiens (Human))
BDBM244224
PNG
(US9428501, 19)
Show SMILES COc1ccc(CN2CCC(CC2)c2ccc3n(C)c(nc3c2)C(=O)N2CCN(Cc3ccc(cc3)C(F)(F)F)CC2)cn1
Show InChI InChI=1S/C33H37F3N6O2/c1-39-29-9-6-26(25-11-13-40(14-12-25)22-24-5-10-30(44-2)37-20-24)19-28(29)38-31(39)32(43)42-17-15-41(16-18-42)21-23-3-7-27(8-4-23)33(34,35)36/h3-10,19-20,25H,11-18,21-22H2,1-2H3
PDB

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n/an/an/an/a 10n/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
In order to make MDA-MB-453 cell become 15000 cells per well, each 36 μl was seeded in Leibovitz's L-15 medium including 10% fetal bovine serum (m...


US Patent US9428501 (2016)

More data for this
Ligand-Target Pair
AMPK subunit alpha-2


(Homo sapiens (Human))
BDBM244228
PNG
(US9428501, 37)
Show SMILES COc1ccc(CN2CCC(CC2)c2ccc3nc([nH]c3c2)C(=O)N2CCN(Cc3ccc4OC(F)(F)Oc4c3)CC2)cn1
Show InChI InChI=1S/C32H34F2N6O4/c1-42-29-7-3-22(18-35-29)20-38-10-8-23(9-11-38)24-4-5-25-26(17-24)37-30(36-25)31(41)40-14-12-39(13-15-40)19-21-2-6-27-28(16-21)44-32(33,34)43-27/h2-7,16-18,23H,8-15,19-20H2,1H3,(H,36,37)
PDB

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n/an/an/an/a 10n/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
In order to make MDA-MB-453 cell become 15000 cells per well, each 36 μl was seeded in Leibovitz's L-15 medium including 10% fetal bovine serum (m...


US Patent US9428501 (2016)

More data for this
Ligand-Target Pair
AMPK subunit alpha-2


(Homo sapiens (Human))
BDBM244229
PNG
(US9428501, 38)
Show SMILES COc1ccc(CN2CCC(CC2)c2ccc3nc([nH]c3c2)C(=O)N2CCN(Cc3ccc(cc3F)C(F)(F)F)CC2)cn1
Show InChI InChI=1S/C32H34F4N6O2/c1-44-29-7-2-21(18-37-29)19-40-10-8-22(9-11-40)23-4-6-27-28(16-23)39-30(38-27)31(43)42-14-12-41(13-15-42)20-24-3-5-25(17-26(24)33)32(34,35)36/h2-7,16-18,22H,8-15,19-20H2,1H3,(H,38,39)
PDB

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n/an/an/an/a 13n/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
In order to make MDA-MB-453 cell become 15000 cells per well, each 36 μl was seeded in Leibovitz's L-15 medium including 10% fetal bovine serum (m...


US Patent US9428501 (2016)

More data for this
Ligand-Target Pair
AMPK subunit alpha-2


(Homo sapiens (Human))
BDBM244221
PNG
(US9428501, 8)
Show SMILES COc1cnc(CN2CCC(CC2)c2ccc3nc([nH]c3c2)C(=O)N2CCN(Cc3ccc(cc3)C(F)(F)F)CC2)cn1
Show InChI InChI=1S/C31H34F3N7O2/c1-43-28-18-35-25(17-36-28)20-39-10-8-22(9-11-39)23-4-7-26-27(16-23)38-29(37-26)30(42)41-14-12-40(13-15-41)19-21-2-5-24(6-3-21)31(32,33)34/h2-7,16-18,22H,8-15,19-20H2,1H3,(H,37,38)
PDB

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n/an/an/an/a 13n/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
In order to make MDA-MB-453 cell become 15000 cells per well, each 36 μl was seeded in Leibovitz's L-15 medium including 10% fetal bovine serum (m...


US Patent US9428501 (2016)

More data for this
Ligand-Target Pair
AMPK subunit alpha-2


(Homo sapiens (Human))
BDBM244232
PNG
(US9428501, 50)
Show SMILES COc1cnc(CN2CCC(CC2)c2ccn3nc(cc3c2)C(=O)N2CCN(Cc3ccc(cc3)C(F)(F)F)CC2)cn1
Show InChI InChI=1S/C31H34F3N7O2/c1-43-29-19-35-26(18-36-29)21-38-9-6-23(7-10-38)24-8-11-41-27(16-24)17-28(37-41)30(42)40-14-12-39(13-15-40)20-22-2-4-25(5-3-22)31(32,33)34/h2-5,8,11,16-19,23H,6-7,9-10,12-15,20-21H2,1H3
PDB

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n/an/an/an/a 14n/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
In order to make MDA-MB-453 cell become 15000 cells per well, each 36 μl was seeded in Leibovitz's L-15 medium including 10% fetal bovine serum (m...


US Patent US9428501 (2016)

More data for this
Ligand-Target Pair
AMPK subunit alpha-2


(Homo sapiens (Human))
BDBM244225
PNG
(US9428501, 23)
Show SMILES COc1ccc(CN2CCC(CC2)c2ccc3nc([nH]c3c2)C(=O)N2CCN(Cc3ccc(cc3)C#N)CC2)cn1
Show InChI InChI=1S/C32H35N7O2/c1-41-30-9-6-25(20-34-30)22-37-12-10-26(11-13-37)27-7-8-28-29(18-27)36-31(35-28)32(40)39-16-14-38(15-17-39)21-24-4-2-23(19-33)3-5-24/h2-9,18,20,26H,10-17,21-22H2,1H3,(H,35,36)
PDB

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n/an/an/an/a 19n/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
In order to make MDA-MB-453 cell become 15000 cells per well, each 36 μl was seeded in Leibovitz's L-15 medium including 10% fetal bovine serum (m...


US Patent US9428501 (2016)

More data for this
Ligand-Target Pair
AMPK subunit alpha-2


(Homo sapiens (Human))
BDBM244219
PNG
(US9428501, 1)
Show SMILES COc1ccc(CN2CCC(CC2)c2ccc3[nH]c(nc3c2)C(=O)N2CCN(Cc3ccc(cc3)C(F)(F)F)CC2)cn1
Show InChI InChI=1S/C32H35F3N6O2/c1-43-29-9-4-23(19-36-29)21-39-12-10-24(11-13-39)25-5-8-27-28(18-25)38-30(37-27)31(42)41-16-14-40(15-17-41)20-22-2-6-26(7-3-22)32(33,34)35/h2-9,18-19,24H,10-17,20-21H2,1H3,(H,37,38)
PDB

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n/an/an/an/a 24n/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
In order to make MDA-MB-453 cell become 15000 cells per well, each 36 μl was seeded in Leibovitz's L-15 medium including 10% fetal bovine serum (m...


US Patent US9428501 (2016)

More data for this
Ligand-Target Pair
AMPK subunit alpha-2


(Homo sapiens (Human))
BDBM244222
PNG
(US9428501, 14)
Show SMILES COc1ccc(CN2CCC(CC2)c2ccc3nc([nH]c3c2)C(=O)N2CCN(Cc3ccc(cc3)C(F)(F)F)CC2)cc1
Show InChI InChI=1S/C33H36F3N5O2/c1-43-28-9-4-24(5-10-28)21-39-14-12-25(13-15-39)26-6-11-29-30(20-26)38-31(37-29)32(42)41-18-16-40(17-19-41)22-23-2-7-27(8-3-23)33(34,35)36/h2-11,20,25H,12-19,21-22H2,1H3,(H,37,38)
PDB

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n/an/an/an/a 34n/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
In order to make MDA-MB-453 cell become 15000 cells per well, each 36 μl was seeded in Leibovitz's L-15 medium including 10% fetal bovine serum (m...


US Patent US9428501 (2016)

More data for this
Ligand-Target Pair
AMPK subunit alpha-2


(Homo sapiens (Human))
BDBM50434272
PNG
(CHEMBL1242297)
Show SMILES Cc1cc(-c2ccc(\C=C3/S\C(NC3=O)=N/c3ccc(Cl)c(c3)C(O)=O)o2)c(cc1C)[N+]([O-])=O
Show InChI InChI=1S/C23H16ClN3O6S/c1-11-7-16(18(27(31)32)8-12(11)2)19-6-4-14(33-19)10-20-21(28)26-23(34-20)25-13-3-5-17(24)15(9-13)22(29)30/h3-10H,1-2H3,(H,29,30)(H,25,26,28)/b20-10-
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antibodypedia
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n/an/an/an/a 1.20E+4n/an/an/an/a


TBA

Assay Description
Activation of human AMPK alpha2 (1 to 398) expressed in African green monkey COS7 cells


Citation and Details
More data for this
Ligand-Target Pair
AMP-activated protein kinase, alpha-2 subunit


(Rattus norvegicus)
BDBM50436624
PNG
(CHEMBL1522339)
Show SMILES CCc1sc(N)nc1O
Show InChI InChI=1S/C5H8N2OS/c1-2-3-4(8)7-5(6)9-3/h8H,2H2,1H3,(H2,6,7)
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n/an/an/an/a 6.15E+4n/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Activation of AMPK in rat L6 cells assessed as increase of [3H]dGlc uptake after 5 hrs


J Med Chem 56: 5335-50 (2014)

More data for this
Ligand-Target Pair
AMP-activated protein kinase, alpha-2 subunit


(Rattus norvegicus)
BDBM50436623
PNG
(CHEMBL2398100)
Show SMILES Brc1ccc2[nH]c(=O)sc2c1
Show InChI InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
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n/an/an/an/a 7.29E+4n/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Activation of AMPK in rat L6 cells assessed as increase of [3H]dGlc uptake after 5 hrs


J Med Chem 56: 5335-50 (2014)

More data for this
Ligand-Target Pair
AMP-activated protein kinase, alpha-2 subunit


(Rattus norvegicus)
BDBM50436622
PNG
(CHEMBL568708)
Show SMILES CCOc1ccc2nc(S)sc2c1
Show InChI InChI=1S/C9H9NOS2/c1-2-11-6-3-4-7-8(5-6)13-9(12)10-7/h3-5H,2H2,1H3,(H,10,12)
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n/an/an/an/a 7.61E+4n/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Activation of AMPK in rat L6 cells assessed as increase of [3H]dGlc uptake after 5 hrs


J Med Chem 56: 5335-50 (2014)

More data for this
Ligand-Target Pair