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Compile Data Set for Download or QSAR

Found 41 hits of ec50 data for polymerid = 50003128,8119   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
5'-AMP-activated protein kinase catalytic subunit alpha-1


(Homo sapiens (Human))
BDBM192505
PNG
(US9187477, 1)
Show SMILES CCCC(=O)NC1CCN(CC1)c1ccc(cc1)-c1nc2[nH]c(O[C@@H]3COC4[C@H](O)COC34)nc2cc1Cl
Show InChI InChI=1S/C27H32ClN5O5/c1-2-3-22(35)29-16-8-10-33(11-9-16)17-6-4-15(5-7-17)23-18(28)12-19-26(31-23)32-27(30-19)38-21-14-37-24-20(34)13-36-25(21)24/h4-7,12,16,20-21,24-25,34H,2-3,8-11,13-14H2,1H3,(H,29,35)(H,30,31,32)/t20-,21-,24?,25?/m1/s1
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n/an/an/an/a 1.20n/an/a7.0n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Activated AMPK complex 1 (containing alphal betalgammal ) was obtained from baculovirus expression system. The gene encoding AMPK alphal was cloned i...


Citation and Details
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1


(Homo sapiens (Human))
BDBM201005
PNG
(US9540364, example 15)
Show SMILES OC[C@H]1OC[C@@H](Oc2nc3c(F)c(c(F)cc3[nH]2)-c2ccc(cc2)-c2ccc(cc2)-c2nccc(O)n2)[C@@H]1O
Show InChI InChI=1S/C28H22F2N4O5/c29-18-11-19-25(34-28(32-19)39-21-13-38-20(12-35)26(21)37)24(30)23(18)16-5-1-14(2-6-16)15-3-7-17(8-4-15)27-31-10-9-22(36)33-27/h1-11,20-21,26,35,37H,12-13H2,(H,32,34)(H,31,33,36)/t20-,21-,26-/m1/s1
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n/an/an/an/a 3n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The in vitro AMPK activation assay is performed in a volume of 30 μl in a 384-well plate. Enzyme reactions were assembled in the microtiter plat...


US Patent US9540364 (2017)

More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1


(Homo sapiens (Human))
BDBM201004
PNG
(US9540364, example 14)
Show SMILES CNC(=O)c1ccc(cc1)-c1ccc(cc1)-c1c(F)cc2[nH]c(O[C@@H]3CO[C@H](CO)[C@H]3O)nc2c1F
Show InChI InChI=1S/C26H23F2N3O5/c1-29-25(34)16-8-4-14(5-9-16)13-2-6-15(7-3-13)21-17(27)10-18-23(22(21)28)31-26(30-18)36-20-12-35-19(11-32)24(20)33/h2-10,19-20,24,32-33H,11-12H2,1H3,(H,29,34)(H,30,31)/t19-,20-,24-/m1/s1
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n/an/an/an/a 4n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The in vitro AMPK activation assay is performed in a volume of 30 μl in a 384-well plate. Enzyme reactions were assembled in the microtiter plat...


US Patent US9540364 (2017)

More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1


(Homo sapiens (Human))
BDBM200996
PNG
(US9540364, example 8)
Show SMILES CC(CO)(CO)c1ccc(cc1)-c1ccc(cc1)-c1cc2nc(O[C@@H]3CO[C@H](CO)[C@H]3O)[nH]c2cc1Cl
Show InChI InChI=1S/C28H29ClN2O6/c1-28(14-33,15-34)19-8-6-17(7-9-19)16-2-4-18(5-3-16)20-10-22-23(11-21(20)29)31-27(30-22)37-25-13-36-24(12-32)26(25)35/h2-11,24-26,32-35H,12-15H2,1H3,(H,30,31)/t24-,25-,26-/m1/s1
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n/an/an/an/a 5n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The in vitro AMPK activation assay is performed in a volume of 30 μl in a 384-well plate. Enzyme reactions were assembled in the microtiter plat...


US Patent US9540364 (2017)

More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1


(Homo sapiens (Human))
BDBM201001
PNG
(US9540364, example 13)
Show SMILES OC[C@H]1OC[C@@H](Oc2nc3c(F)c(c(F)cc3[nH]2)-c2ccc(cc2)-c2ccc(cc2)-n2ccnn2)[C@@H]1O
Show InChI InChI=1S/C26H21F2N5O4/c27-18-11-19-24(31-26(30-19)37-21-13-36-20(12-34)25(21)35)23(28)22(18)16-3-1-14(2-4-16)15-5-7-17(8-6-15)33-10-9-29-32-33/h1-11,20-21,25,34-35H,12-13H2,(H,30,31)/t20-,21-,25-/m1/s1
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n/an/an/an/a 5n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The in vitro AMPK activation assay is performed in a volume of 30 μl in a 384-well plate. Enzyme reactions were assembled in the microtiter plat...


US Patent US9540364 (2017)

More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1


(Homo sapiens (Human))
BDBM192510
PNG
(US9187477, 6)
Show SMILES O[C@@H]1COC2[C@@H](COC12)Oc1nc2cc(Cl)c(nc2[nH]1)-c1ccc(cc1)[C@H]1CC[C@@H](CC1)OC(=O)N1CCOCC1
Show InChI InChI=1S/C29H33ClN4O7/c30-20-13-21-27(33-28(31-21)41-23-15-39-25-22(35)14-38-26(23)25)32-24(20)18-3-1-16(2-4-18)17-5-7-19(8-6-17)40-29(36)34-9-11-37-12-10-34/h1-4,13,17,19,22-23,25-26,35H,5-12,14-15H2,(H,31,32,33)/t17-,19-,22-,23-,25?,26?/m1/s1
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n/an/an/an/a 6n/an/a7.0n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Activated AMPK complex 1 (containing alphal betalgammal ) was obtained from baculovirus expression system. The gene encoding AMPK alphal was cloned i...


Citation and Details
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1


(Homo sapiens (Human))
BDBM201006
PNG
(US9540364, example 16)
Show SMILES CC(CO)(CO)c1ccc(cc1)-c1ccc(cc1)-c1c(F)cc2[nH]c(O[C@@H]3CO[C@H](CO)[C@H]3O)nc2c1F
Show InChI InChI=1S/C28H28F2N2O6/c1-28(13-34,14-35)18-8-6-16(7-9-18)15-2-4-17(5-3-15)23-19(29)10-20-25(24(23)30)32-27(31-20)38-22-12-37-21(11-33)26(22)36/h2-10,21-22,26,33-36H,11-14H2,1H3,(H,31,32)/t21-,22-,26-/m1/s1
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n/an/an/an/a 6n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The in vitro AMPK activation assay is performed in a volume of 30 μl in a 384-well plate. Enzyme reactions were assembled in the microtiter plat...


US Patent US9540364 (2017)

More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1


(Homo sapiens (Human))
BDBM200995
PNG
(US9540364, example 7)
Show SMILES OC[C@H]1OC[C@@H](Oc2nc3cc(c(Cl)cc3[nH]2)-c2ccc(cc2)-c2ccc(cc2)-n2ccnn2)[C@@H]1O
Show InChI InChI=1S/C26H22ClN5O4/c27-20-12-22-21(29-26(30-22)36-24-14-35-23(13-33)25(24)34)11-19(20)17-3-1-15(2-4-17)16-5-7-18(8-6-16)32-10-9-28-31-32/h1-12,23-25,33-34H,13-14H2,(H,29,30)/t23-,24-,25-/m1/s1
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n/an/an/an/a 8n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The in vitro AMPK activation assay is performed in a volume of 30 μl in a 384-well plate. Enzyme reactions were assembled in the microtiter plat...


US Patent US9540364 (2017)

More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1


(Homo sapiens (Human))
BDBM200992
PNG
(US9540364, example 3)
Show SMILES CNC(=O)c1ccc(cc1)-c1ccc(cc1)-c1cc2nc(O[C@@H]3CO[C@H](CO)[C@H]3O)[nH]c2cc1Cl
Show InChI InChI=1S/C26H24ClN3O5/c1-28-25(33)17-8-4-15(5-9-17)14-2-6-16(7-3-14)18-10-20-21(11-19(18)27)30-26(29-20)35-23-13-34-22(12-31)24(23)32/h2-11,22-24,31-32H,12-13H2,1H3,(H,28,33)(H,29,30)/t22-,23-,24-/m1/s1
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n/an/an/an/a 8n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The in vitro AMPK activation assay is performed in a volume of 30 μl in a 384-well plate. Enzyme reactions were assembled in the microtiter plat...


US Patent US9540364 (2017)

More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1


(Homo sapiens (Human))
BDBM192508
PNG
(US9187477, 16 | US9187477, 4)
Show SMILES CC(C)OC(=O)NC1CCN(CC1)c1ccc(cc1)-c1nc2[nH]c(O[C@@H]3COC4[C@H](O)COC34)nc2cc1Cl
Show InChI InChI=1S/C27H32ClN5O6/c1-14(2)38-27(35)29-16-7-9-33(10-8-16)17-5-3-15(4-6-17)22-18(28)11-19-25(31-22)32-26(30-19)39-21-13-37-23-20(34)12-36-24(21)23/h3-6,11,14,16,20-21,23-24,34H,7-10,12-13H2,1-2H3,(H,29,35)(H,30,31,32)/t20-,21-,23?,24?/m1/s1
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n/an/an/an/a 12n/an/a7.0n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Activated AMPK complex 1 (containing alphal betalgammal ) was obtained from baculovirus expression system. The gene encoding AMPK alphal was cloned i...


Citation and Details
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1


(Homo sapiens (Human))
BDBM192513
PNG
(US9187477, 9)
Show SMILES O[C@@H]1COC2[C@@H](COC12)Oc1nc2cc(Cl)c(nc2[nH]1)-c1ccc(cc1)[C@H]1CC[C@@H](CC1)OC(=O)N1CCCC1
Show InChI InChI=1S/C29H33ClN4O6/c30-20-13-21-27(33-28(31-21)40-23-15-38-25-22(35)14-37-26(23)25)32-24(20)18-5-3-16(4-6-18)17-7-9-19(10-8-17)39-29(36)34-11-1-2-12-34/h3-6,13,17,19,22-23,25-26,35H,1-2,7-12,14-15H2,(H,31,32,33)/t17-,19-,22-,23-,25?,26?/m1/s1
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n/an/an/an/a 17n/an/a7.0n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Activated AMPK complex 1 (containing alphal betalgammal ) was obtained from baculovirus expression system. The gene encoding AMPK alphal was cloned i...


Citation and Details
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1


(Homo sapiens (Human))
BDBM201007
PNG
(US9540364, example 17)
Show SMILES OC[C@H]1OC[C@@H](Oc2nc3c(F)c(c(F)cc3[nH]2)-c2ccc(cc2)-c2ccc(cc2)-n2cccn2)[C@@H]1O
Show InChI InChI=1S/C27H22F2N4O4/c28-19-12-20-25(32-27(31-20)37-22-14-36-21(13-34)26(22)35)24(29)23(19)17-4-2-15(3-5-17)16-6-8-18(9-7-16)33-11-1-10-30-33/h1-12,21-22,26,34-35H,13-14H2,(H,31,32)/t21-,22-,26-/m1/s1
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n/an/an/an/a 20n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The in vitro AMPK activation assay is performed in a volume of 30 μl in a 384-well plate. Enzyme reactions were assembled in the microtiter plat...


US Patent US9540364 (2017)

More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1


(Homo sapiens (Human))
BDBM192514
PNG
(US9187477, 10)
Show SMILES CCNC(=O)O[C@H]1CC[C@H](CC1)c1ccc(cc1)-c1nc2[nH]c(O[C@@H]3COC4[C@H](O)COC34)nc2cc1Cl
Show InChI InChI=1S/C27H31ClN4O6/c1-2-29-27(34)37-17-9-7-15(8-10-17)14-3-5-16(6-4-14)22-18(28)11-19-25(31-22)32-26(30-19)38-21-13-36-23-20(33)12-35-24(21)23/h3-6,11,15,17,20-21,23-24,33H,2,7-10,12-13H2,1H3,(H,29,34)(H,30,31,32)/t15-,17+,20-,21-,23?,24?/m1/s1
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n/an/an/an/a 26n/an/a7.0n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Activated AMPK complex 1 (containing alphal betalgammal ) was obtained from baculovirus expression system. The gene encoding AMPK alphal was cloned i...


Citation and Details
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1


(Homo sapiens (Human))
BDBM192506
PNG
(US9187477, 2)
Show SMILES CN(C)C(=O)OC1CCN(CC1)c1ccc(cc1)-c1nc2[nH]c(O[C@@H]3COC4[C@H](O)COC34)nc2cc1Cl
Show InChI InChI=1S/C26H30ClN5O6/c1-31(2)26(34)37-16-7-9-32(10-8-16)15-5-3-14(4-6-15)21-17(27)11-18-24(29-21)30-25(28-18)38-20-13-36-22-19(33)12-35-23(20)22/h3-6,11,16,19-20,22-23,33H,7-10,12-13H2,1-2H3,(H,28,29,30)/t19-,20-,22?,23?/m1/s1
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n/an/an/an/a 32n/an/a7.0n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Activated AMPK complex 1 (containing alphal betalgammal ) was obtained from baculovirus expression system. The gene encoding AMPK alphal was cloned i...


Citation and Details
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1


(Homo sapiens (Human))
BDBM200997
PNG
(US9540364, example 9)
Show SMILES OC[C@H]1OC[C@@H](Oc2nc3cc(c(Cl)cc3[nH]2)-c2ccc(cc2)-c2ccc(cc2)-n2cccn2)[C@@H]1O
Show InChI InChI=1S/C27H23ClN4O4/c28-21-13-23-22(30-27(31-23)36-25-15-35-24(14-33)26(25)34)12-20(21)18-4-2-16(3-5-18)17-6-8-19(9-7-17)32-11-1-10-29-32/h1-13,24-26,33-34H,14-15H2,(H,30,31)/t24-,25-,26-/m1/s1
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n/an/an/an/a 33n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The in vitro AMPK activation assay is performed in a volume of 30 μl in a 384-well plate. Enzyme reactions were assembled in the microtiter plat...


US Patent US9540364 (2017)

More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1


(Homo sapiens (Human))
BDBM201008
PNG
(US9540364, example 18)
Show SMILES OC[C@H]1OC[C@@H](Oc2nc3c(F)c(c(F)cc3[nH]2)-c2ccc(cc2)-c2ccc(cc2)C2CNCCO2)[C@@H]1O
Show InChI InChI=1S/C28H27F2N3O5/c29-19-11-20-26(33-28(32-20)38-23-14-37-22(13-34)27(23)35)25(30)24(19)18-7-3-16(4-8-18)15-1-5-17(6-2-15)21-12-31-9-10-36-21/h1-8,11,21-23,27,31,34-35H,9-10,12-14H2,(H,32,33)/t21?,22-,23-,27-/m1/s1
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n/an/an/an/a 34n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The in vitro AMPK activation assay is performed in a volume of 30 μl in a 384-well plate. Enzyme reactions were assembled in the microtiter plat...


US Patent US9540364 (2017)

More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1


(Homo sapiens (Human))
BDBM200998
PNG
(US9540364, example 10)
Show SMILES OC[C@H]1OC[C@@H](Oc2nc3cc(c(Cl)cc3[nH]2)-c2ccc(cc2)-c2ccc(cc2)C2CNCCO2)[C@@H]1O
Show InChI InChI=1S/C28H28ClN3O5/c29-21-12-23-22(31-28(32-23)37-26-15-36-25(14-33)27(26)34)11-20(21)18-5-1-16(2-6-18)17-3-7-19(8-4-17)24-13-30-9-10-35-24/h1-8,11-12,24-27,30,33-34H,9-10,13-15H2,(H,31,32)/t24?,25-,26-,27-/m1/s1
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n/an/an/an/a 34n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The in vitro AMPK activation assay is performed in a volume of 30 μl in a 384-well plate. Enzyme reactions were assembled in the microtiter plat...


US Patent US9540364 (2017)

More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1


(Homo sapiens (Human))
BDBM192515
PNG
(US9187477, 11)
Show SMILES CC(C)NC(=O)O[C@H]1CC[C@H](CC1)c1ccc(cc1)-c1nc2[nH]c(O[C@@H]3COC4[C@H](O)COC34)nc2cc1Cl
Show InChI InChI=1S/C28H33ClN4O6/c1-14(2)30-28(35)38-18-9-7-16(8-10-18)15-3-5-17(6-4-15)23-19(29)11-20-26(32-23)33-27(31-20)39-22-13-37-24-21(34)12-36-25(22)24/h3-6,11,14,16,18,21-22,24-25,34H,7-10,12-13H2,1-2H3,(H,30,35)(H,31,32,33)/t16-,18+,21-,22-,24?,25?/m1/s1
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n/an/an/an/a 35n/an/a7.0n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Activated AMPK complex 1 (containing alphal betalgammal ) was obtained from baculovirus expression system. The gene encoding AMPK alphal was cloned i...


Citation and Details
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1


(Homo sapiens (Human))
BDBM201011
PNG
(US9540364, example 21)
Show SMILES OC[C@H]1OC[C@@H](Oc2nc3c(F)c(c(F)cc3[nH]2)-c2ccc(cc2)-c2ccc(cc2F)C#N)[C@@H]1O
Show InChI InChI=1S/C25H18F3N3O4/c26-16-7-12(9-29)1-6-15(16)13-2-4-14(5-3-13)21-17(27)8-18-23(22(21)28)31-25(30-18)35-20-11-34-19(10-32)24(20)33/h1-8,19-20,24,32-33H,10-11H2,(H,30,31)/t19-,20-,24-/m1/s1
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n/an/an/an/a 38n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The in vitro AMPK activation assay is performed in a volume of 30 μl in a 384-well plate. Enzyme reactions were assembled in the microtiter plat...


US Patent US9540364 (2017)

More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1


(Homo sapiens (Human))
BDBM201010
PNG
(US9540364, example 20)
Show SMILES Cc1cc([nH]n1)-c1ccc(cc1)-c1ccc(cc1)-c1c(F)cc2[nH]c(O[C@@H]3CO[C@H](CO)[C@H]3O)nc2c1F
Show InChI InChI=1S/C28H22F2N4O4/c1-14-10-20(34-33-14)17-6-2-15(3-7-17)16-4-8-18(9-5-16)24-19(29)11-21-26(25(24)30)32-28(31-21)38-23-13-37-22(12-35)27(23)36/h2-11,22-23,27,35-36H,12-13H2,1H3/b16-15-,20-17-,24-18+/t22-,23-,27-/m1/s1
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n/an/an/an/a 50n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The in vitro AMPK activation assay is performed in a volume of 30 μl in a 384-well plate. Enzyme reactions were assembled in the microtiter plat...


US Patent US9540364 (2017)

More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1


(Homo sapiens (Human))
BDBM201009
PNG
(US9540364, example 19)
Show SMILES OC[C@H]1OC[C@@H](Oc2nc3c(F)c(c(F)cc3[nH]2)-c2ccc(cc2)-c2ccc(cc2)-c2nccs2)[C@@H]1O
Show InChI InChI=1S/C27H21F2N3O4S/c28-18-11-19-24(32-27(31-19)36-21-13-35-20(12-33)25(21)34)23(29)22(18)16-5-1-14(2-6-16)15-3-7-17(8-4-15)26-30-9-10-37-26/h1-11,20-21,25,33-34H,12-13H2,(H,31,32)/t20-,21-,25-/m1/s1
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n/an/an/an/a 67n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The in vitro AMPK activation assay is performed in a volume of 30 μl in a 384-well plate. Enzyme reactions were assembled in the microtiter plat...


US Patent US9540364 (2017)

More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1


(Homo sapiens (Human))
BDBM200999
PNG
(US9540364, example 12)
Show SMILES OC[C@H]1OC[C@@H](Oc2nc3cc(c(Cl)cc3[nH]2)-c2ccc(cc2)-c2ccc(cc2)-c2nccs2)[C@@H]1O
Show InChI InChI=1S/C27H22ClN3O4S/c28-20-12-22-21(30-27(31-22)35-24-14-34-23(13-32)25(24)33)11-19(20)17-5-1-15(2-6-17)16-3-7-18(8-4-16)26-29-9-10-36-26/h1-12,23-25,32-33H,13-14H2,(H,30,31)/t23-,24-,25-/m1/s1
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n/an/an/an/a 76n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The in vitro AMPK activation assay is performed in a volume of 30 μl in a 384-well plate. Enzyme reactions were assembled in the microtiter plat...


US Patent US9540364 (2017)

More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1


(Homo sapiens (Human))
BDBM200993
PNG
(US9540364, example 4)
Show SMILES Cc1cc([nH]n1)-c1ccc(cc1)-c1ccc(cc1)-c1cc2nc(O[C@@H]3CO[C@H](CO)[C@H]3O)[nH]c2cc1Cl
Show InChI InChI=1S/C28H23ClN4O4/c1-15-10-22(33-32-15)19-8-4-17(5-9-19)16-2-6-18(7-3-16)20-11-23-24(12-21(20)29)31-28(30-23)37-26-14-36-25(13-34)27(26)35/h2-12,25-27,34-35H,13-14H2,1H3/b17-16-,20-18-,22-19-/t25-,26-,27-/m1/s1
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n/an/an/an/a 104n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The in vitro AMPK activation assay is performed in a volume of 30 μl in a 384-well plate. Enzyme reactions were assembled in the microtiter plat...


US Patent US9540364 (2017)

More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1


(Homo sapiens (Human))
BDBM192507
PNG
(US9187477, 3)
Show SMILES O[C@@H]1COC2[C@@H](COC12)Oc1nc2cc(Cl)c(nc2[nH]1)-c1ccc(cc1)[C@@H]1CC[C@@H](CC1)NC(=O)OC1CCCC1
Show InChI InChI=1S/C30H35ClN4O6/c31-21-13-22-28(35-29(33-22)41-24-15-39-26-23(36)14-38-27(24)26)34-25(21)18-7-5-16(6-8-18)17-9-11-19(12-10-17)32-30(37)40-20-3-1-2-4-20/h5-8,13,17,19-20,23-24,26-27,36H,1-4,9-12,14-15H2,(H,32,37)(H,33,34,35)/t17-,19+,23-,24-,26?,27?/m1/s1
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n/an/an/an/a 108n/an/a7.0n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Activated AMPK complex 1 (containing alphal betalgammal ) was obtained from baculovirus expression system. The gene encoding AMPK alphal was cloned i...


Citation and Details
More data for this
Ligand-Target Pair
AMP-activated protein kinase, alpha-1 subunit


(Rattus norvegicus)
BDBM50242401
PNG
(4-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-6-oxo-6,7-di...)
Show SMILES Oc1ccccc1-c1ccc(cc1)-c1csc2[nH]c(=O)c(C#N)c(O)c12
Show InChI InChI=1S/C20H12N2O3S/c21-9-14-18(24)17-15(10-26-20(17)22-19(14)25)12-7-5-11(6-8-12)13-3-1-2-4-16(13)23/h1-8,10,23H,(H2,22,24,25)
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n/an/an/an/a 116n/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Activation of rat AMPKalpha1alpha2beta1gamma1 kinase


J Biol Chem 282: 32549-60 (2007)

More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1


(Homo sapiens (Human))
BDBM192509
PNG
(US9187477, 5)
Show SMILES O[C@@H]1COC2[C@@H](COC12)Oc1nc2cc(Cl)c(nc2[nH]1)-c1ccc(cc1)[C@@H]1CC[C@@H](CC1)NC(=O)OC1CCOCC1
Show InChI InChI=1S/C30H35ClN4O7/c31-21-13-22-28(35-29(33-22)42-24-15-40-26-23(36)14-39-27(24)26)34-25(21)18-3-1-16(2-4-18)17-5-7-19(8-6-17)32-30(37)41-20-9-11-38-12-10-20/h1-4,13,17,19-20,23-24,26-27,36H,5-12,14-15H2,(H,32,37)(H,33,34,35)/t17-,19+,23-,24-,26?,27?/m1/s1
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n/an/an/an/a 119n/an/a7.0n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Activated AMPK complex 1 (containing alphal betalgammal ) was obtained from baculovirus expression system. The gene encoding AMPK alphal was cloned i...


Citation and Details
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1


(Homo sapiens (Human))
BDBM192519
PNG
(US9187477, 15)
Show SMILES O[C@@H]1COC2[C@@H](COC12)Oc1nc2cc(Cl)c(nc2[nH]1)-c1ccc(cc1)N1CCC(CC1)OC(=O)N1CCOCC1
Show InChI InChI=1S/C28H32ClN5O7/c29-19-13-20-26(32-27(30-20)41-22-15-39-24-21(35)14-38-25(22)24)31-23(19)16-1-3-17(4-2-16)33-7-5-18(6-8-33)40-28(36)34-9-11-37-12-10-34/h1-4,13,18,21-22,24-25,35H,5-12,14-15H2,(H,30,31,32)/t21-,22-,24?,25?/m1/s1
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n/an/an/an/a 133n/an/a7.0n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Activated AMPK complex 1 (containing alphal betalgammal ) was obtained from baculovirus expression system. The gene encoding AMPK alphal was cloned i...


Citation and Details
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1


(Homo sapiens (Human))
BDBM200994
PNG
(US9540364, example 5)
Show SMILES OC[C@H]1OC[C@@H](Oc2nc3cc(c(Cl)cc3[nH]2)-c2ccc(cc2)-c2ccc(cc2F)C#N)[C@@H]1O
Show InChI InChI=1S/C25H19ClFN3O4/c26-18-9-21-20(29-25(30-21)34-23-12-33-22(11-31)24(23)32)8-17(18)15-4-2-14(3-5-15)16-6-1-13(10-28)7-19(16)27/h1-9,22-24,31-32H,11-12H2,(H,29,30)/t22-,23-,24-/m1/s1
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n/an/an/an/a 209n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The in vitro AMPK activation assay is performed in a volume of 30 μl in a 384-well plate. Enzyme reactions were assembled in the microtiter plat...


US Patent US9540364 (2017)

More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1


(Homo sapiens (Human))
BDBM200907
PNG
(US9540364, example 1)
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n/an/an/an/a 216n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The in vitro AMPK activation assay is performed in a volume of 30 μl in a 384-well plate. Enzyme reactions were assembled in the microtiter plat...


US Patent US9540364 (2017)

More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1


(Homo sapiens (Human))
BDBM192508
PNG
(US9187477, 16 | US9187477, 4)
Show SMILES CC(C)OC(=O)NC1CCN(CC1)c1ccc(cc1)-c1nc2[nH]c(O[C@@H]3COC4[C@H](O)COC34)nc2cc1Cl
Show InChI InChI=1S/C27H32ClN5O6/c1-14(2)38-27(35)29-16-7-9-33(10-8-16)17-5-3-15(4-6-17)22-18(28)11-19-25(31-22)32-26(30-19)39-21-13-37-23-20(34)12-36-24(21)23/h3-6,11,14,16,20-21,23-24,34H,7-10,12-13H2,1-2H3,(H,29,35)(H,30,31,32)/t20-,21-,23?,24?/m1/s1
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n/an/an/an/a 290n/an/a7.0n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Activated AMPK complex 1 (containing alphal betalgammal ) was obtained from baculovirus expression system. The gene encoding AMPK alphal was cloned i...


Citation and Details
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1


(Homo sapiens (Human))
BDBM192512
PNG
(US9187477, 8)
Show SMILES CC(C)NC(=O)O[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1nc2[nH]c(O[C@@H]3COC4[C@H](O)COC34)nc2cc1Cl
Show InChI InChI=1S/C28H33ClN4O6/c1-14(2)30-28(35)38-18-9-7-16(8-10-18)15-3-5-17(6-4-15)23-19(29)11-20-26(32-23)33-27(31-20)39-22-13-37-24-21(34)12-36-25(22)24/h3-6,11,14,16,18,21-22,24-25,34H,7-10,12-13H2,1-2H3,(H,30,35)(H,31,32,33)/t16-,18-,21-,22-,24?,25?/m1/s1
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n/an/an/an/a 339n/an/a7.0n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Activated AMPK complex 1 (containing alphal betalgammal ) was obtained from baculovirus expression system. The gene encoding AMPK alphal was cloned i...


Citation and Details
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1


(Homo sapiens (Human))
BDBM192511
PNG
(US9187477, 7)
Show SMILES CCNC(=O)O[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1nc2[nH]c(O[C@@H]3COC4[C@H](O)COC34)nc2cc1Cl
Show InChI InChI=1S/C27H31ClN4O6/c1-2-29-27(34)37-17-9-7-15(8-10-17)14-3-5-16(6-4-14)22-18(28)11-19-25(31-22)32-26(30-19)38-21-13-36-23-20(33)12-35-24(21)23/h3-6,11,15,17,20-21,23-24,33H,2,7-10,12-13H2,1H3,(H,29,34)(H,30,31,32)/t15-,17-,20-,21-,23?,24?/m1/s1
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n/an/an/an/a 468n/an/a7.0n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Activated AMPK complex 1 (containing alphal betalgammal ) was obtained from baculovirus expression system. The gene encoding AMPK alphal was cloned i...


Citation and Details
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1


(Homo sapiens (Human))
BDBM192518
PNG
(US9187477, 14)
Show SMILES CC(C)NC(=O)OC1CCN(CC1)c1ccc(cc1)-c1nc2[nH]c(O[C@@H]3COC4[C@H](O)COC34)nc2cc1Cl
Show InChI InChI=1S/C27H32ClN5O6/c1-14(2)29-27(35)38-17-7-9-33(10-8-17)16-5-3-15(4-6-16)22-18(28)11-19-25(31-22)32-26(30-19)39-21-13-37-23-20(34)12-36-24(21)23/h3-6,11,14,17,20-21,23-24,34H,7-10,12-13H2,1-2H3,(H,29,35)(H,30,31,32)/t20-,21-,23?,24?/m1/s1
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n/an/an/an/a 578n/an/a7.0n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Activated AMPK complex 1 (containing alphal betalgammal ) was obtained from baculovirus expression system. The gene encoding AMPK alphal was cloned i...


Citation and Details
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1


(Homo sapiens (Human))
BDBM192516
PNG
(US9187477, 12)
Show SMILES O[C@@H]1COC2[C@@H](COC12)Oc1nc2cc(Cl)c(nc2[nH]1)-c1ccc(cc1)[C@@H]1CC[C@@H](CC1)OC(=O)N1CCOCC1
Show InChI InChI=1S/C29H33ClN4O7/c30-20-13-21-27(33-28(31-21)41-23-15-39-25-22(35)14-38-26(23)25)32-24(20)18-3-1-16(2-4-18)17-5-7-19(8-6-17)40-29(36)34-9-11-37-12-10-34/h1-4,13,17,19,22-23,25-26,35H,5-12,14-15H2,(H,31,32,33)/t17-,19+,22-,23-,25?,26?/m1/s1
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n/an/an/an/a 1.31E+3n/an/a7.0n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Activated AMPK complex 1 (containing alphal betalgammal ) was obtained from baculovirus expression system. The gene encoding AMPK alphal was cloned i...


Citation and Details
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1


(Homo sapiens (Human))
BDBM192517
PNG
(US9187477, 13)
Show SMILES O[C@@H]1COC2[C@@H](COC12)Oc1nc2cc(Cl)c(nc2[nH]1)-c1ccc(cc1)[C@@H]1CC[C@@H](CC1)OC(=O)N1CCCC1
Show InChI InChI=1S/C29H33ClN4O6/c30-20-13-21-27(33-28(31-21)40-23-15-38-25-22(35)14-37-26(23)25)32-24(20)18-5-3-16(4-6-18)17-7-9-19(10-8-17)39-29(36)34-11-1-2-12-34/h3-6,13,17,19,22-23,25-26,35H,1-2,7-12,14-15H2,(H,31,32,33)/t17-,19+,22-,23-,25?,26?/m1/s1
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n/an/an/an/a 2.04E+3n/an/a7.0n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Activated AMPK complex 1 (containing alphal betalgammal ) was obtained from baculovirus expression system. The gene encoding AMPK alphal was cloned i...


Citation and Details
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1


(Homo sapiens (Human))
BDBM50434271
PNG
(CHEMBL2385951)
Show SMILES OC(=O)c1cccc(CN2C(=O)\C(=C\c3ccc(o3)-c3cccc(c3)[N+]([O-])=O)c3ccccc23)c1
Show InChI InChI=1S/C27H18N2O6/c30-26-23(15-21-11-12-25(35-21)18-6-4-8-20(14-18)29(33)34)22-9-1-2-10-24(22)28(26)16-17-5-3-7-19(13-17)27(31)32/h1-15H,16H2,(H,31,32)/b23-15+
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n/an/an/an/a 2.10E+3n/an/an/an/a


TBA

Assay Description
Activation of recombinant AMPK alpha1 (1 to 394) (unknown origin) after 2 hrs by scintillation proximity assay


Citation and Details
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1


(Homo sapiens (Human))
BDBM200991
PNG
(US9540364, example 2)
Show SMILES OC[C@H]1OC[C@@H](Oc2nc3cc(c(Cl)cc3[nH]2)-c2ccc(cc2)-c2cccc(F)c2)[C@@H]1O
Show InChI InChI=1S/C24H20ClFN2O4/c25-18-10-20-19(27-24(28-20)32-22-12-31-21(11-29)23(22)30)9-17(18)14-6-4-13(5-7-14)15-2-1-3-16(26)8-15/h1-10,21-23,29-30H,11-12H2,(H,27,28)/t21-,22-,23-/m1/s1
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n/an/an/an/a 4.29E+3n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The in vitro AMPK activation assay is performed in a volume of 30 μl in a 384-well plate. Enzyme reactions were assembled in the microtiter plat...


US Patent US9540364 (2017)

More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1


(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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n/an/an/an/a 8.00E+3n/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Activation of human recombinant AMPK alpha1 subunit


J Med Chem 58: 2-29 (2015)

More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1


(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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n/an/an/an/a 8.00E+3n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of human recombinant AMPK alpha1 (1 to 394 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL using SAMS peptide after 10 m...


Citation and Details
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1


(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-
PDB

UniProtKB/SwissProt

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PC sid
UniChem

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Article
PubMed
n/an/an/an/a 9.00E+3n/an/an/an/a


TBA

Assay Description
Activation of human AMPK alpha1 (1 to 394) expressed in African green monkey COS7 cells


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More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1


(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-
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 9.60E+3n/an/an/an/a


TBA

Assay Description
Activation of recombinant AMPK alpha1 (1 to 394) (unknown origin) after 2 hrs by scintillation proximity assay


Citation and Details
More data for this
Ligand-Target Pair