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Patent code US10053471

Compile Data Set for Download or QSAR
Found 17 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
5'-AMP-activated protein kinase Complex 1


(Homo sapiens-Homo sapiens (Human))
BDBM247003
PNG
(US10053471, 14 | {4-[4-(2-{[(3R,3aR,6R,6aR)-6-Hydr...)
Show SMILES CS(C)(=O)=Nc1ccc(c(F)c1)-c1ccc(cc1)-c1nc2nc(O[C@@H]3CO[C@@H]4[C@H](O)CO[C@H]34)[nH]c2cc1F
Show InChI InChI=1S/C26H24F2N4O5S/c1-38(2,34)32-15-7-8-16(17(27)9-15)13-3-5-14(6-4-13)22-18(28)10-19-25(30-22)31-26(29-19)37-21-12-36-23-20(33)11-35-24(21)23/h3-10,20-21,23-24,33H,11-12H2,1-2H3,(H,29,30,31)/t20-,21-,23-,24-/m1/s1
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n/an/an/an/a 68n/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and in a first step diluted in DMSO to a concentration of 5 mM, followed b...


US Patent US10053471 (2018)

More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens-Homo sapiens (Human))
BDBM247004
PNG
(({4-[5-(2-{[(3R,3aR,6R,6aR)-6-Hydroxy-hexahydrofur...)
Show SMILES COc1nc(ccc1-c1nc2[nH]c(O[C@@H]3CO[C@@H]4[C@H](O)CO[C@H]34)nc2cc1Cl)-c1ccc(cc1F)N=S(C)(C)=O
Show InChI InChI=1S/C26H25ClFN5O6S/c1-36-25-14(6-7-17(29-25)13-5-4-12(8-16(13)28)33-40(2,3)35)21-15(27)9-18-24(31-21)32-26(30-18)39-20-11-38-22-19(34)10-37-23(20)22/h4-9,19-20,22-23,34H,10-11H2,1-3H3,(H,30,31,32)/t19-,20-,22-,23-/m1/s1
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n/an/an/an/a 344n/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and in a first step diluted in DMSO to a concentration of 5 mM, followed b...


US Patent US10053471 (2018)

More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens-Homo sapiens (Human))
BDBM246998
PNG
(({4-[4-(2-{[(3R,3aR,6R,6aR)-6-Hydroxy-hexahydrofur...)
Show SMILES CS(C)(=O)=Nc1ccc(cc1)-c1ccc(c(F)c1F)-c1nc2[nH]c(O[C@@H]3CO[C@@H]4[C@H](O)CO[C@H]34)nc2cc1Cl
Show InChI InChI=1S/C26H23ClF2N4O5S/c1-39(2,35)33-13-5-3-12(4-6-13)14-7-8-15(21(29)20(14)28)22-16(27)9-17-25(31-22)32-26(30-17)38-19-11-37-23-18(34)10-36-24(19)23/h3-9,18-19,23-24,34H,10-11H2,1-2H3,(H,30,31,32)/t18-,19-,23-,24-/m1/s1
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n/an/an/an/a 282n/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and in a first step diluted in DMSO to a concentration of 5 mM, followed b...


US Patent US10053471 (2018)

More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens-Homo sapiens (Human))
BDBM246999
PNG
(({6-[4-(2-{[(3R,3aR,6R,6aR)-6-Hydroxy-hexahydrofur...)
Show SMILES CS(C)(=O)=Nc1cnc(c(F)c1)-c1ccc(cc1)-c1nc2[nH]c(O[C@@H]3CO[C@@H]4[C@H](O)CO[C@H]34)nc2cc1Cl
Show InChI InChI=1S/C25H23ClFN5O5S/c1-38(2,34)32-14-7-16(27)21(28-9-14)13-5-3-12(4-6-13)20-15(26)8-17-24(30-20)31-25(29-17)37-19-11-36-22-18(33)10-35-23(19)22/h3-9,18-19,22-23,33H,10-11H2,1-2H3,(H,29,30,31)/t18-,19-,22-,23-/m1/s1
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n/an/an/an/a 193n/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and in a first step diluted in DMSO to a concentration of 5 mM, followed b...


US Patent US10053471 (2018)

More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens-Homo sapiens (Human))
BDBM246992
PNG
(({4-[4-(2-{[(3R,3aR,6R,6aR)-6-Hydroxy-hexahydrofur...)
Show SMILES CS(C)(=O)=Nc1cc(F)c(cc1F)-c1ccc(cc1)-c1nc2[nH]c(O[C@@H]3CO[C@@H]4[C@H](O)CO[C@H]34)nc2cc1Cl
Show InChI InChI=1S/C26H23ClF2N4O5S/c1-39(2,35)33-18-9-16(28)14(7-17(18)29)12-3-5-13(6-4-12)22-15(27)8-19-25(31-22)32-26(30-19)38-21-11-37-23-20(34)10-36-24(21)23/h3-9,20-21,23-24,34H,10-11H2,1-2H3,(H,30,31,32)/t20-,21-,23-,24-/m1/s1
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n/an/an/an/a 302n/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and in a first step diluted in DMSO to a concentration of 5 mM, followed b...


US Patent US10053471 (2018)

More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens-Homo sapiens (Human))
BDBM246997
PNG
(({4-[4-(2-{[(3R,3aR,6R,6aR)-6-Hydroxy-hexahydrofur...)
Show SMILES CS(C)(=O)=Nc1ccc(cc1)-c1ccc(cc1F)-c1nc2[nH]c(O[C@@H]3CO[C@@H]4[C@H](O)CO[C@H]34)nc2cc1Cl
Show InChI InChI=1S/C26H24ClFN4O5S/c1-38(2,34)32-15-6-3-13(4-7-15)16-8-5-14(9-18(16)28)22-17(27)10-19-25(30-22)31-26(29-19)37-21-12-36-23-20(33)11-35-24(21)23/h3-10,20-21,23-24,33H,11-12H2,1-2H3,(H,29,30,31)/t20-,21-,23-,24-/m1/s1
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n/an/an/an/a 255n/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and in a first step diluted in DMSO to a concentration of 5 mM, followed b...


US Patent US10053471 (2018)

More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens-Homo sapiens (Human))
BDBM247000
PNG
(({4-[5-(2-{[(3R,3aR,6R,6aR)-6-Hydroxy-hexahydrofur...)
Show SMILES COc1nc(ccc1-c1nc2[nH]c(O[C@@H]3CO[C@@H]4[C@H](O)CO[C@H]34)nc2cc1Cl)-c1ccc(cc1)N=S(C)(C)=O
Show InChI InChI=1S/C26H26ClN5O6S/c1-35-25-15(8-9-17(28-25)13-4-6-14(7-5-13)32-39(2,3)34)21-16(27)10-18-24(30-21)31-26(29-18)38-20-12-37-22-19(33)11-36-23(20)22/h4-10,19-20,22-23,33H,11-12H2,1-3H3,(H,29,30,31)/t19-,20-,22-,23-/m1/s1
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n/an/an/an/a 1.20E+3n/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and in a first step diluted in DMSO to a concentration of 5 mM, followed b...


US Patent US10053471 (2018)

More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens-Homo sapiens (Human))
BDBM247005
PNG
(({4-[4-(2-{[(3R,3aR,6R,6aR)-6-Hydroxy-hexahydrofur...)
Show SMILES CS(C)(=O)=Nc1ccc(cc1)-c1cc(F)c(c(F)c1)-c1nc2nc(O[C@@H]3CO[C@@H]4[C@H](O)CO[C@H]34)[nH]c2cc1F
Show InChI InChI=1S/C26H23F3N4O5S/c1-39(2,35)33-14-5-3-12(4-6-14)13-7-15(27)21(16(28)8-13)22-17(29)9-18-25(31-22)32-26(30-18)38-20-11-37-23-19(34)10-36-24(20)23/h3-9,19-20,23-24,34H,10-11H2,1-2H3,(H,30,31,32)/t19-,20-,23-,24-/m1/s1
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n/an/an/an/a 74n/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and in a first step diluted in DMSO to a concentration of 5 mM, followed b...


US Patent US10053471 (2018)

More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens-Homo sapiens (Human))
BDBM246895
PNG
(({4-[4-(2-{[(3R,3aR,6R,6aR)-6-Hydroxy-hexahydrofur...)
Show SMILES CS(C)(=O)=Nc1cc(F)c(c(F)c1)-c1ccc(cc1)-c1nc2[nH]c(O[C@@H]3CO[C@@H]4[C@H](O)CO[C@H]34)nc2cc1Cl
Show InChI InChI=1S/C26H23ClF2N4O5S/c1-39(2,35)33-14-7-16(28)21(17(29)8-14)12-3-5-13(6-4-12)22-15(27)9-18-25(31-22)32-26(30-18)38-20-11-37-23-19(34)10-36-24(20)23/h3-9,19-20,23-24,34H,10-11H2,1-2H3,(H,30,31,32)/t19-,20-,23-,24-/m1/s1
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n/an/an/an/a 115n/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and in a first step diluted in DMSO to a concentration of 5 mM, followed b...


US Patent US10053471 (2018)

More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens-Homo sapiens (Human))
BDBM246993
PNG
(({4-[4-(2-{[(3R,3aR,6R,6aR)-6-Hydroxy-hexahydrofur...)
Show SMILES CS(C)(=O)=Nc1c(F)cc(cc1F)-c1ccc(cc1)-c1nc2[nH]c(O[C@@H]3CO[C@@H]4[C@H](O)CO[C@H]34)nc2cc1Cl
Show InChI InChI=1S/C26H23ClF2N4O5S/c1-39(2,35)33-22-16(28)7-14(8-17(22)29)12-3-5-13(6-4-12)21-15(27)9-18-25(31-21)32-26(30-18)38-20-11-37-23-19(34)10-36-24(20)23/h3-9,19-20,23-24,34H,10-11H2,1-2H3,(H,30,31,32)/t19-,20-,23-,24-/m1/s1
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n/an/an/an/a 3.56E+3n/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and in a first step diluted in DMSO to a concentration of 5 mM, followed b...


US Patent US10053471 (2018)

More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens-Homo sapiens (Human))
BDBM247001
PNG
(({4-[5-(2-{[(3R,3aR,6R,6aR)-6-Hydroxy-hexahydrofur...)
Show SMILES CS(C)(=O)=Nc1ccc(cc1)-c1ccc(cc1)-c1nc2nc(O[C@@H]3CO[C@@H]4[C@H](O)CO[C@H]34)[nH]c2cc1F
Show InChI InChI=1S/C26H25FN4O5S/c1-37(2,33)31-17-9-7-15(8-10-17)14-3-5-16(6-4-14)22-18(27)11-19-25(29-22)30-26(28-19)36-21-13-35-23-20(32)12-34-24(21)23/h3-11,20-21,23-24,32H,12-13H2,1-2H3,(H,28,29,30)/t20-,21-,23-,24-/m1/s1
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n/an/an/an/a 109n/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and in a first step diluted in DMSO to a concentration of 5 mM, followed b...


US Patent US10053471 (2018)

More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens-Homo sapiens (Human))
BDBM246996
PNG
(({4-[4-(2-{[(3R,3aR,6R,6aR)-6-Hydroxy-hexahydrofur...)
Show SMILES CS(C)(=O)=Nc1ccc(cc1)-c1ccc(c(F)c1)-c1nc2[nH]c(O[C@@H]3CO[C@@H]4[C@H](O)CO[C@H]34)nc2cc1Cl
Show InChI InChI=1S/C26H24ClFN4O5S/c1-38(2,34)32-15-6-3-13(4-7-15)14-5-8-16(18(28)9-14)22-17(27)10-19-25(30-22)31-26(29-19)37-21-12-36-23-20(33)11-35-24(21)23/h3-10,20-21,23-24,33H,11-12H2,1-2H3,(H,29,30,31)/t20-,21-,23-,24-/m1/s1
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n/an/an/an/a 125n/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and in a first step diluted in DMSO to a concentration of 5 mM, followed b...


US Patent US10053471 (2018)

More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens-Homo sapiens (Human))
BDBM246994
PNG
(({4-[4-(2-{[(3R,3aR,6R,6aR)-6-Hydroxy-hexahydrofur...)
Show SMILES CS(C)(=O)=Nc1ccc(c(F)c1)-c1ccc(cc1)-c1nc2[nH]c(O[C@@H]3CO[C@@H]4[C@H](O)CO[C@H]34)nc2cc1Cl
Show InChI InChI=1S/C26H24ClFN4O5S/c1-38(2,34)32-15-7-8-16(18(28)9-15)13-3-5-14(6-4-13)22-17(27)10-19-25(30-22)31-26(29-19)37-21-12-36-23-20(33)11-35-24(21)23/h3-10,20-21,23-24,33H,11-12H2,1-2H3,(H,29,30,31)/t20-,21-,23-,24-/m1/s1
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n/an/an/an/a 60n/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and in a first step diluted in DMSO to a concentration of 5 mM, followed b...


US Patent US10053471 (2018)

More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens-Homo sapiens (Human))
BDBM246995
PNG
(({4-[4-(2-{[(3R,3aR,6R,6aR)-6-Hydroxy-hexahydrofur...)
Show SMILES CS(C)(=O)=Nc1ccc(c(F)c1F)-c1ccc(cc1)-c1nc2[nH]c(O[C@@H]3CO[C@@H]4[C@H](O)CO[C@H]34)nc2cc1Cl
Show InChI InChI=1S/C26H23ClF2N4O5S/c1-39(2,35)33-16-8-7-14(20(28)21(16)29)12-3-5-13(6-4-12)22-15(27)9-17-25(31-22)32-26(30-17)38-19-11-37-23-18(34)10-36-24(19)23/h3-9,18-19,23-24,34H,10-11H2,1-2H3,(H,30,31,32)/t18-,19-,23-,24-/m1/s1
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n/an/an/an/a 450n/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and in a first step diluted in DMSO to a concentration of 5 mM, followed b...


US Patent US10053471 (2018)

More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens-Homo sapiens (Human))
BDBM246890
PNG
((3R,3aR,6R,6aR)-6-(6-Chloro-5-iodo-3-(2-trimethyls...)
Show SMILES CS(C)(=O)=Nc1ccc(cc1F)-c1ccc(cc1)-c1nc2[nH]c(O[C@@H]3CO[C@@H]4[C@H](O)CO[C@H]34)nc2cc1Cl
Show InChI InChI=1S/C26H24ClFN4O5S/c1-38(2,34)32-18-8-7-15(9-17(18)28)13-3-5-14(6-4-13)22-16(27)10-19-25(30-22)31-26(29-19)37-21-12-36-23-20(33)11-35-24(21)23/h3-10,20-21,23-24,33H,11-12H2,1-2H3,(H,29,30,31)/t20-,21-,23-,24-/m1/s1
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n/an/an/an/a 284n/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and in a first step diluted in DMSO to a concentration of 5 mM, followed b...


US Patent US10053471 (2018)

More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens-Homo sapiens (Human))
BDBM247002
PNG
(({4-[4-(2-{[(3R,3aR,6R,6aR)-6-Hydroxy-hexahydrofur...)
Show SMILES CS(=N)(=O)c1ccc(c(F)c1)-c1ccc(cc1)-c1nc2[nH]c(O[C@@H]3CO[C@@H]4[C@H](O)CO[C@H]34)nc2cc1Cl
Show InChI InChI=1S/C25H22ClFN4O5S/c1-37(28,33)14-6-7-15(17(27)8-14)12-2-4-13(5-3-12)21-16(26)9-18-24(30-21)31-25(29-18)36-20-11-35-22-19(32)10-34-23(20)22/h2-9,19-20,22-23,28,32H,10-11H2,1H3,(H,29,30,31)/t19-,20-,22-,23-,37?/m1/s1
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n/an/an/an/a 71n/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and in a first step diluted in DMSO to a concentration of 5 mM, followed b...


US Patent US10053471 (2018)

More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens-Homo sapiens (Human))
BDBM247006
PNG
(({4-[4-(2-{[(3R,3aR,6R,6aR)-6-Hydroxy-hexahydrofur...)
Show SMILES CS(C)(=O)=Nc1ccc(cc1)-c1cc(F)c(c(F)c1)-c1nc2nc(O[C@@H]3CO[C@@H]4[C@H](O)CO[C@H]34)[nH]c2cc1Cl
Show InChI InChI=1S/C26H23ClF2N4O5S/c1-39(2,35)33-14-5-3-12(4-6-14)13-7-16(28)21(17(29)8-13)22-15(27)9-18-25(31-22)32-26(30-18)38-20-11-37-23-19(34)10-36-24(20)23/h3-9,19-20,23-24,34H,10-11H2,1-2H3,(H,30,31,32)/t19-,20-,23-,24-/m1/s1
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n/an/an/an/a 84n/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The test compounds were dissolved in 100% DMSO at a concentration of 10 mM and in a first step diluted in DMSO to a concentration of 5 mM, followed b...


US Patent US10053471 (2018)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%