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Compile Data Set for Download or QSAR

Found 43 hits with Last Name = 'wu' and Initial = 'wy'   
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
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50165355
PNG
((2R,4S)-3-(acetylamino)-4-{[(E)-amino(imino)methyl...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |c:6|
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6?,8?,9+,10+/m0/s1
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n/an/a 0.770n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against neuraminidase of influenza A/Mem/Bel/71 (H3N1) virus starin; (n=5)


J Med Chem 48: 2964-71 (2005)


Article DOI: 10.1021/jm040891b
BindingDB Entry DOI: 10.7270/Q2CJ8D10
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50165355
PNG
((2R,4S)-3-(acetylamino)-4-{[(E)-amino(imino)methyl...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |c:6|
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6?,8?,9+,10+/m0/s1
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n/an/a 2.48n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against neuraminidase of influenza A/PR/8/34 (H1N1) virus starin; (n=5)


J Med Chem 48: 2964-71 (2005)


Article DOI: 10.1021/jm040891b
BindingDB Entry DOI: 10.7270/Q2CJ8D10
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50165355
PNG
((2R,4S)-3-(acetylamino)-4-{[(E)-amino(imino)methyl...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |c:6|
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6?,8?,9+,10+/m0/s1
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n/an/a 3.25n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against neuraminidase of influenza A/Chicken/Vietnam/8/2004(H5N1) virus starin; (n=5)


J Med Chem 48: 2964-71 (2005)


Article DOI: 10.1021/jm040891b
BindingDB Entry DOI: 10.7270/Q2CJ8D10
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50165356
PNG
((2R,4S)-4-carbamimidamido-2-[(1R)-1-({[12-({[(1R)-...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6]-1-[#6@@H](-[#8]-[#6](=[#6]-[#6@@H]-1\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O)-[#6@H](-[#8]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#8]-[#6@H](-[#6](-[#8])-[#6]-[#8])-[#6@@H]-1-[#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](\[#7])-[#7])-[#6]-1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)-[#6](-[#8])-[#6]-[#8] |c:7,46|
Show InChI InChI=1S/C38H64N10O16/c1-19(51)45-27-21(47-35(39)40)15-25(33(55)56)61-31(27)29(23(53)17-49)63-37(59)43-13-11-9-7-5-3-4-6-8-10-12-14-44-38(60)64-30(24(54)18-50)32-28(46-20(2)52)22(48-36(41)42)16-26(62-32)34(57)58/h15-16,21-24,27-32,49-50,53-54H,3-14,17-18H2,1-2H3,(H,43,59)(H,44,60)(H,45,51)(H,46,52)(H,55,56)(H,57,58)(H4,39,40,47)(H4,41,42,48)/t21-,22-,23?,24?,27?,28?,29+,30+,31+,32+/m0/s1
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n/an/a 7.86n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against neuraminidase of influenza A/Mem/Bel/71 (H3N1) virus starin; (n=5)


J Med Chem 48: 2964-71 (2005)


Article DOI: 10.1021/jm040891b
BindingDB Entry DOI: 10.7270/Q2CJ8D10
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50165356
PNG
((2R,4S)-4-carbamimidamido-2-[(1R)-1-({[12-({[(1R)-...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6]-1-[#6@@H](-[#8]-[#6](=[#6]-[#6@@H]-1\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O)-[#6@H](-[#8]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#8]-[#6@H](-[#6](-[#8])-[#6]-[#8])-[#6@@H]-1-[#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](\[#7])-[#7])-[#6]-1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)-[#6](-[#8])-[#6]-[#8] |c:7,46|
Show InChI InChI=1S/C38H64N10O16/c1-19(51)45-27-21(47-35(39)40)15-25(33(55)56)61-31(27)29(23(53)17-49)63-37(59)43-13-11-9-7-5-3-4-6-8-10-12-14-44-38(60)64-30(24(54)18-50)32-28(46-20(2)52)22(48-36(41)42)16-26(62-32)34(57)58/h15-16,21-24,27-32,49-50,53-54H,3-14,17-18H2,1-2H3,(H,43,59)(H,44,60)(H,45,51)(H,46,52)(H,55,56)(H,57,58)(H4,39,40,47)(H4,41,42,48)/t21-,22-,23?,24?,27?,28?,29+,30+,31+,32+/m0/s1
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n/an/a 21.7n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against neuraminidase of influenza A/PR/8/34 (H1N1) virus starin; (n=5)


J Med Chem 48: 2964-71 (2005)


Article DOI: 10.1021/jm040891b
BindingDB Entry DOI: 10.7270/Q2CJ8D10
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50165356
PNG
((2R,4S)-4-carbamimidamido-2-[(1R)-1-({[12-({[(1R)-...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6]-1-[#6@@H](-[#8]-[#6](=[#6]-[#6@@H]-1\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O)-[#6@H](-[#8]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#8]-[#6@H](-[#6](-[#8])-[#6]-[#8])-[#6@@H]-1-[#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](\[#7])-[#7])-[#6]-1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)-[#6](-[#8])-[#6]-[#8] |c:7,46|
Show InChI InChI=1S/C38H64N10O16/c1-19(51)45-27-21(47-35(39)40)15-25(33(55)56)61-31(27)29(23(53)17-49)63-37(59)43-13-11-9-7-5-3-4-6-8-10-12-14-44-38(60)64-30(24(54)18-50)32-28(46-20(2)52)22(48-36(41)42)16-26(62-32)34(57)58/h15-16,21-24,27-32,49-50,53-54H,3-14,17-18H2,1-2H3,(H,43,59)(H,44,60)(H,45,51)(H,46,52)(H,55,56)(H,57,58)(H4,39,40,47)(H4,41,42,48)/t21-,22-,23?,24?,27?,28?,29+,30+,31+,32+/m0/s1
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n/an/a 61n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against neuraminidase of influenza A/Chicken/Vietnam/8/2004(H5N1) virus starin; (n=5)


J Med Chem 48: 2964-71 (2005)


Article DOI: 10.1021/jm040891b
BindingDB Entry DOI: 10.7270/Q2CJ8D10
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50516150
PNG
(CHEMBL4534367)
Show SMILES COc1ccc(cc1OC)-c1cccc(c1)C1(N=C(N)N(C)C1=O)c1ccccc1 |t:19|
Show InChI InChI=1S/C24H23N3O3/c1-27-22(28)24(26-23(27)25,18-9-5-4-6-10-18)19-11-7-8-16(14-19)17-12-13-20(29-2)21(15-17)30-3/h4-15H,1-3H3,(H2,25,26)
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n/an/a 119n/an/an/an/an/an/a



Nanjing University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-quencher as substrate measured after ...


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126772
BindingDB Entry DOI: 10.7270/Q2959MX3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50516152
PNG
(CHEMBL4474090)
Show SMILES CN1C(N)=NC(C1=O)(c1ccccc1)c1cccc(c1)-c1ccc(C)cc1F |c:3|
Show InChI InChI=1S/C23H20FN3O/c1-15-11-12-19(20(24)13-15)16-7-6-10-18(14-16)23(17-8-4-3-5-9-17)21(28)27(2)22(25)26-23/h3-14H,1-2H3,(H2,25,26)
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n/an/a 141n/an/an/an/an/an/a



Nanjing University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-quencher as substrate measured after ...


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126772
BindingDB Entry DOI: 10.7270/Q2959MX3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50516167
PNG
(CHEMBL4463504)
Show SMILES COc1ccc(F)cc1-c1cccc(c1)C1(N=C(N)N(C)C1=O)c1ccccc1 |t:18|
Show InChI InChI=1S/C23H20FN3O2/c1-27-21(28)23(26-22(27)25,16-8-4-3-5-9-16)17-10-6-7-15(13-17)19-14-18(24)11-12-20(19)29-2/h3-14H,1-2H3,(H2,25,26)
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n/an/a 174n/an/an/an/an/an/a



Nanjing University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-quencher as substrate measured after ...


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126772
BindingDB Entry DOI: 10.7270/Q2959MX3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50516164
PNG
(CHEMBL4550145)
Show SMILES COc1ccc(OC)c(c1)-c1cccc(c1)C1(N=C(N)N(C)C1=O)c1ccccc1 |t:19|
Show InChI InChI=1S/C24H23N3O3/c1-27-22(28)24(26-23(27)25,17-9-5-4-6-10-17)18-11-7-8-16(14-18)20-15-19(29-2)12-13-21(20)30-3/h4-15H,1-3H3,(H2,25,26)
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n/an/a 195n/an/an/an/an/an/a



Nanjing University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-quencher as substrate measured after ...


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126772
BindingDB Entry DOI: 10.7270/Q2959MX3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50516160
PNG
(CHEMBL4445450)
Show SMILES COc1cccc(-c2cccc(c2)C2(N=C(N)N(C)C2=O)c2ccccc2)c1F |t:15|
Show InChI InChI=1S/C23H20FN3O2/c1-27-21(28)23(26-22(27)25,16-9-4-3-5-10-16)17-11-6-8-15(14-17)18-12-7-13-19(29-2)20(18)24/h3-14H,1-2H3,(H2,25,26)
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n/an/a 220n/an/an/an/an/an/a



Nanjing University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-quencher as substrate measured after ...


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126772
BindingDB Entry DOI: 10.7270/Q2959MX3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50012632
PNG
(CHEMBL2333941)
Show SMILES C[C@]1(CCSC(N)=N1)c1cc(c(F)cc1F)-c1cncnc1 |r,c:6|
Show InChI InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1
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n/an/a 269n/an/an/an/an/an/a



Nanjing University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-quencher as substrate measured after ...


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126772
BindingDB Entry DOI: 10.7270/Q2959MX3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50516166
PNG
(CHEMBL4434956)
Show SMILES CN1C(N)=NC(C1=O)(c1ccccc1)c1cccc(c1)-c1cc(F)ccc1C |c:3|
Show InChI InChI=1S/C23H20FN3O/c1-15-11-12-19(24)14-20(15)16-7-6-10-18(13-16)23(17-8-4-3-5-9-17)21(28)27(2)22(25)26-23/h3-14H,1-2H3,(H2,25,26)
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Nanjing University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-quencher as substrate measured after ...


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126772
BindingDB Entry DOI: 10.7270/Q2959MX3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50516156
PNG
(CHEMBL4547714)
Show SMILES CN1C(N)=NC(C1=O)(c1ccccc1)c1cccc(c1)-c1ccc(C)c(C)c1 |c:3|
Show InChI InChI=1S/C24H23N3O/c1-16-12-13-19(14-17(16)2)18-8-7-11-21(15-18)24(20-9-5-4-6-10-20)22(28)27(3)23(25)26-24/h4-15H,1-3H3,(H2,25,26)
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Nanjing University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-quencher as substrate measured after ...


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126772
BindingDB Entry DOI: 10.7270/Q2959MX3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50516147
PNG
(CHEMBL4453649)
Show SMILES CN1C(N)=NC(C1=O)(c1ccccc1)c1cccc(c1)-c1ccc(F)cc1C |c:3|
Show InChI InChI=1S/C23H20FN3O/c1-15-13-19(24)11-12-20(15)16-7-6-10-18(14-16)23(17-8-4-3-5-9-17)21(28)27(2)22(25)26-23/h3-14H,1-2H3,(H2,25,26)
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Nanjing University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-quencher as substrate measured after ...


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126772
BindingDB Entry DOI: 10.7270/Q2959MX3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50516153
PNG
(CHEMBL4463101)
Show SMILES COc1cccc(OC)c1-c1cccc(c1)C1(N=C(N)N(C)C1=O)c1ccccc1 |t:19|
Show InChI InChI=1S/C24H23N3O3/c1-27-22(28)24(26-23(27)25,17-10-5-4-6-11-17)18-12-7-9-16(15-18)21-19(29-2)13-8-14-20(21)30-3/h4-15H,1-3H3,(H2,25,26)
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UniChem
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n/an/a 721n/an/an/an/an/an/a



Nanjing University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-quencher as substrate measured after ...


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126772
BindingDB Entry DOI: 10.7270/Q2959MX3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50516149
PNG
(CHEMBL4537971)
Show SMILES COc1cc(OC)cc(c1)-c1cccc(c1)C1(N=C(N)N(C)C1=O)c1ccccc1 |t:19|
Show InChI InChI=1S/C24H23N3O3/c1-27-22(28)24(26-23(27)25,18-9-5-4-6-10-18)19-11-7-8-16(12-19)17-13-20(29-2)15-21(14-17)30-3/h4-15H,1-3H3,(H2,25,26)
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n/an/a 851n/an/an/an/an/an/a



Nanjing University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-quencher as substrate measured after ...


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126772
BindingDB Entry DOI: 10.7270/Q2959MX3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50516157
PNG
(CHEMBL4443833)
Show SMILES COc1cccc(-c2cccc(c2)C2(N=C(N)N(C)C2=O)c2ccccc2)c1OC |t:15|
Show InChI InChI=1S/C24H23N3O3/c1-27-22(28)24(26-23(27)25,17-10-5-4-6-11-17)18-12-7-9-16(15-18)19-13-8-14-20(29-2)21(19)30-3/h4-15H,1-3H3,(H2,25,26)
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n/an/a 1.11E+3n/an/an/an/an/an/a



Nanjing University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-quencher as substrate measured after ...


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126772
BindingDB Entry DOI: 10.7270/Q2959MX3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50516146
PNG
(CHEMBL4543671)
Show SMILES COc1ccc(c(OC)c1)-c1cccc(c1)C1(N=C(N)N(C)C1=O)c1ccccc1 |t:19|
Show InChI InChI=1S/C24H23N3O3/c1-27-22(28)24(26-23(27)25,17-9-5-4-6-10-17)18-11-7-8-16(14-18)20-13-12-19(29-2)15-21(20)30-3/h4-15H,1-3H3,(H2,25,26)
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n/an/a 1.58E+3n/an/an/an/an/an/a



Nanjing University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-quencher as substrate measured after ...


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126772
BindingDB Entry DOI: 10.7270/Q2959MX3
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50584761
PNG
(BUFALIN | Bufalin | CHEBI:517248)
Show SMILES [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)c3ccc(=O)oc3)[C@@]1(C)CC[C@H](O)C2 |r|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50300229
PNG
(1-methyl-4,4-diphenyl-4,5-dihydro-1H-imidazol-2-am...)
Show SMILES CN1C(N)=NC(C1=O)(c1ccccc1)c1ccccc1 |c:3|
Show InChI InChI=1S/C16H15N3O/c1-19-14(20)16(18-15(19)17,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3,(H2,17,18)
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n/an/a 3.48E+3n/an/an/an/an/an/a



Nanjing University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-quencher as substrate measured after ...


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126772
BindingDB Entry DOI: 10.7270/Q2959MX3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50516163
PNG
(CHEMBL4587978)
Show SMILES CN1C(N)=NC(C1=O)(c1ccccc1)c1cccc(c1)-c1cc(C)ccc1C |c:3|
Show InChI InChI=1S/C24H23N3O/c1-16-12-13-17(2)21(14-16)18-8-7-11-20(15-18)24(19-9-5-4-6-10-19)22(28)27(3)23(25)26-24/h4-15H,1-3H3,(H2,25,26)
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Nanjing University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-quencher as substrate measured after ...


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126772
BindingDB Entry DOI: 10.7270/Q2959MX3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50516162
PNG
(CHEMBL4471803)
Show SMILES CCc1ccc(cc1)-c1cccc(c1)C1(N=C(N)N(C)C1=O)c1ccccc1 |t:17|
Show InChI InChI=1S/C24H23N3O/c1-3-17-12-14-18(15-13-17)19-8-7-11-21(16-19)24(20-9-5-4-6-10-20)22(28)27(2)23(25)26-24/h4-16H,3H2,1-2H3,(H2,25,26)
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Nanjing University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-quencher as substrate measured after ...


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126772
BindingDB Entry DOI: 10.7270/Q2959MX3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50516154
PNG
(CHEMBL4468332)
Show SMILES CN1C(N)=NC(C1=O)(c1ccccc1)c1cccc(c1)-c1c(C)cccc1C |c:3|
Show InChI InChI=1S/C24H23N3O/c1-16-9-7-10-17(2)21(16)18-11-8-14-20(15-18)24(19-12-5-4-6-13-19)22(28)27(3)23(25)26-24/h4-15H,1-3H3,(H2,25,26)
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Nanjing University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-quencher as substrate measured after ...


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126772
BindingDB Entry DOI: 10.7270/Q2959MX3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50516155
PNG
(CHEMBL4519732)
Show SMILES CN1C(N)=NC(C1=O)(c1ccccc1)c1cccc(c1)-c1cc(C)cc(C)c1 |c:3|
Show InChI InChI=1S/C24H23N3O/c1-16-12-17(2)14-19(13-16)18-8-7-11-21(15-18)24(20-9-5-4-6-10-20)22(28)27(3)23(25)26-24/h4-15H,1-3H3,(H2,25,26)
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Nanjing University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-quencher as substrate measured after ...


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126772
BindingDB Entry DOI: 10.7270/Q2959MX3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50516161
PNG
(CHEMBL4451087)
Show SMILES CN1C(N)=NC(C1=O)(c1ccccc1)c1cccc(c1)-c1c(C)cc(C)cc1C |c:3|
Show InChI InChI=1S/C25H25N3O/c1-16-13-17(2)22(18(3)14-16)19-9-8-12-21(15-19)25(20-10-6-5-7-11-20)23(29)28(4)24(26)27-25/h5-15H,1-4H3,(H2,26,27)
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Nanjing University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-quencher as substrate measured after ...


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126772
BindingDB Entry DOI: 10.7270/Q2959MX3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50516158
PNG
(CHEMBL4573307)
Show SMILES CN1C(N)=NC(C1=O)(c1ccccc1)c1cccc(c1)-c1ccc(C)cc1C |c:3|
Show InChI InChI=1S/C24H23N3O/c1-16-12-13-21(17(2)14-16)18-8-7-11-20(15-18)24(19-9-5-4-6-10-19)22(28)27(3)23(25)26-24/h4-15H,1-3H3,(H2,25,26)
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Nanjing University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-quencher as substrate measured after ...


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126772
BindingDB Entry DOI: 10.7270/Q2959MX3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50516151
PNG
(CHEMBL4453759)
Show SMILES CN1C(N)=NC(C1=O)(c1ccccc1)c1cccc(c1)-c1ccc(cc1)C(C)(C)C |c:3|
Show InChI InChI=1S/C26H27N3O/c1-25(2,3)20-15-13-18(14-16-20)19-9-8-12-22(17-19)26(21-10-6-5-7-11-21)23(30)29(4)24(27)28-26/h5-17H,1-4H3,(H2,27,28)
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Nanjing University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-quencher as substrate measured after ...


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126772
BindingDB Entry DOI: 10.7270/Q2959MX3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50516165
PNG
(CHEMBL4476191)
Show SMILES CN1C(N)=NC(C1=O)(c1ccccc1)c1cccc(c1)-c1cccc(c1)-c1ccccc1 |c:3|
Show InChI InChI=1S/C28H23N3O/c1-31-26(32)28(30-27(31)29,24-15-6-3-7-16-24)25-17-9-14-23(19-25)22-13-8-12-21(18-22)20-10-4-2-5-11-20/h2-19H,1H3,(H2,29,30)
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Nanjing University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-quencher as substrate measured after ...


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126772
BindingDB Entry DOI: 10.7270/Q2959MX3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50516148
PNG
(CHEMBL4513532)
Show SMILES CN1C(N)=NC(C1=O)(c1ccccc1)c1cccc(c1)-c1ccc(cc1)-c1ccccc1 |c:3|
Show InChI InChI=1S/C28H23N3O/c1-31-26(32)28(30-27(31)29,24-12-6-3-7-13-24)25-14-8-11-23(19-25)22-17-15-21(16-18-22)20-9-4-2-5-10-20/h2-19H,1H3,(H2,29,30)
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Nanjing University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-quencher as substrate measured after ...


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126772
BindingDB Entry DOI: 10.7270/Q2959MX3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50516159
PNG
(CHEMBL4441458)
Show SMILES CN1C(N)=NC(C1=O)(c1ccccc1)c1cccc(c1)-c1ccc(OCc2ccccc2)cc1 |c:3|
Show InChI InChI=1S/C29H25N3O2/c1-32-27(33)29(31-28(32)30,24-12-6-3-7-13-24)25-14-8-11-23(19-25)22-15-17-26(18-16-22)34-20-21-9-4-2-5-10-21/h2-19H,20H2,1H3,(H2,30,31)
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Nanjing University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-quencher as substrate measured after ...


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126772
BindingDB Entry DOI: 10.7270/Q2959MX3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50516145
PNG
(CHEMBL4521033)
Show SMILES CN1C(N)=NC(C1=O)(c1ccccc1)c1cccc(Br)c1 |c:3|
Show InChI InChI=1S/C16H14BrN3O/c1-20-14(21)16(19-15(20)18,11-6-3-2-4-7-11)12-8-5-9-13(17)10-12/h2-10H,1H3,(H2,18,19)
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Nanjing University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-quencher as substrate measured after ...


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126772
BindingDB Entry DOI: 10.7270/Q2959MX3
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50611942
PNG
(CHEMBL5272266)
Show SMILES C[C@]12CCC3C(CCC4C[C@@H](O)CC[C@]34C)C1=CC[C@@H]2c1ccc(=O)oc1 |r,c:19|
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Citation and Details
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50611941
PNG
(CHEMBL5267239)
Show SMILES C[C@]12CCC3C(CCC4C[C@@H](O)CC[C@]34C)=C1CC[C@@H]2c1ccc(=O)oc1 |r,c:17|
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Citation and Details
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-2/subunit beta-1/subunit gamma-1


(Homo sapiens (Human))
BDBM50450908
PNG
(CHEBI:77152 | Ginsenoside Rb2)
Show SMILES [H][C@@]1([#6]-[#6][C@]2([#6])[C@]1([H])[#6@H](-[#8])-[#6][C@]1([H])[C@@]3([#6])[#6]-[#6]-[#6@H](-[#8][C@]4([H])[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]4-[#8][C@]4([H])[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]4-[#8])C([#6])([#6])[C@]3([H])[#6]-[#6][C@@]21[#6])[C@]([#6])([#6]-[#6]\[#6]=[#6](\[#6])-[#6])[#8]-[#6@@H]-1-[#8]-[#6@H](-[#6]-[#8]-[#6@@H]-2-[#8]-[#6]-[#6@H](-[#8])-[#6@H](-[#8])-[#6@H]-2-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-1-[#8] |r|
Show InChI InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26-,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,50-,51+,52+,53-/m0/s1
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n/an/an/an/a 17n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Activation of recombinant AMPKalpha2beta1gamma1 (unknown origin) expressed in Escherichia coli BL21 in presence of CaMKKbeta (unknown origin) incubat...


J Nat Prod 80: 899-908 (2017)


Article DOI: 10.1021/acs.jnatprod.6b00789
BindingDB Entry DOI: 10.7270/Q2NV9MV6
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-2/subunit beta-1/subunit gamma-1


(Homo sapiens (Human))
BDBM50317539
PNG
(CHEMBL473659 | Ginsenoside Rd | ginsenoside-Rd)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6][C@]([#6])([#8]-[#6@@H]-1-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-1-[#8])[#6@H]-1-[#6]-[#6][C@]2([#6])[#6@@H]-1-[#6@H](-[#8])-[#6]-[#6@@H]1[C@@]3([#6])[#6]-[#6]-[#6@H](-[#8]-[#6@@H]-4-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-4-[#8]-[#6@@H]-4-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-4-[#8])C([#6])([#6])[#6@@H]3-[#6]-[#6][C@@]21[#6] |r|
Show InChI InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-42-39(60)36(57)33(54)26(20-50)62-42)23-11-16-47(7)31(23)24(52)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,45-,46+,47+,48-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 17n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Activation of recombinant AMPKalpha2beta1gamma1 (unknown origin) expressed in Escherichia coli BL21 in presence of CaMKKbeta (unknown origin) incubat...


J Nat Prod 80: 899-908 (2017)


Article DOI: 10.1021/acs.jnatprod.6b00789
BindingDB Entry DOI: 10.7270/Q2NV9MV6
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-2/subunit beta-1/subunit gamma-1


(Homo sapiens (Human))
BDBM50450905
PNG
(CHEMBL4202821)
Show SMILES [H][C@@]1([#6]-[#6][C@]2([#6])[C@]1([H])[#6@H](-[#8])-[#6][C@]1([H])[C@@]3([#6])[#6]-[#6]-[#6@H](-[#8][C@]4([H])[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]4-[#8][C@]4([H])[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8]-[#6](=O)-[#6]-[#6](-[#8])=O)-[#6@H](-[#8])-[#6@H]4-[#8])C([#6])([#6])[C@]3([H])[#6]-[#6][C@@]21[#6])[C@]([#6])([#6]-[#6]\[#6]=[#6](\[#6])-[#6])[#8]-[#6@@H]-1-[#8]-[#6@H](-[#6]-[#8]-[#6@@H]-2-[#8]-[#6]-[#6@H](-[#8])-[#6@H](-[#8])-[#6@H]-2-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-1-[#8] |r|
Show InChI InChI=1S/C56H92O25/c1-24(2)10-9-14-56(8,81-50-44(71)40(67)39(66)30(77-50)23-74-48-43(70)37(64)27(60)22-73-48)25-11-16-55(7)36(25)26(59)18-32-53(5)15-13-33(52(3,4)31(53)12-17-54(32,55)6)78-51-47(41(68)38(65)28(20-57)75-51)80-49-45(72)42(69)46(29(21-58)76-49)79-35(63)19-34(61)62/h10,25-33,36-51,57-60,64-72H,9,11-23H2,1-8H3,(H,61,62)/t25-,26+,27-,28+,29+,30+,31-,32+,33-,36-,37-,38+,39+,40-,41-,42+,43+,44+,45+,46+,47+,48-,49-,50-,51-,53-,54+,55+,56-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 17n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Activation of recombinant AMPKalpha2beta1gamma1 (unknown origin) expressed in Escherichia coli BL21 in presence of CaMKKbeta (unknown origin) incubat...


J Nat Prod 80: 899-908 (2017)


Article DOI: 10.1021/acs.jnatprod.6b00789
BindingDB Entry DOI: 10.7270/Q2NV9MV6
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-2/subunit beta-1/subunit gamma-1


(Homo sapiens (Human))
BDBM50450909
PNG
(CHEMBL4203353)
Show SMILES [H][C@@]1([#6]-[#6][C@]2([#6])[C@]1([H])[#6@H](-[#8])-[#6][C@]1([H])[C@@]3([#6])[#6]-[#6]-[#6@H](-[#8][C@]4([H])[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]4-[#8][C@]4([H])[#8]-[#6@H](-[#6]-[#8]-[#6](=O)-[#6]-[#6](-[#8])=O)-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]4-[#8])C([#6])([#6])[C@]3([H])[#6]-[#6][C@@]21[#6])[C@]([#6])([#6]-[#6]\[#6]=[#6](\[#6])-[#6])[#8][C@]1([H])[#8]-[#6@H](-[#6]-[#8]-[#6@@H]-2-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-2-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]1-[#8] |r|
Show InChI InChI=1S/C57H94O26/c1-24(2)10-9-14-57(8,83-51-47(74)43(70)40(67)30(80-51)23-76-49-45(72)41(68)37(64)27(20-58)77-49)25-11-16-56(7)36(25)26(60)18-32-54(5)15-13-33(53(3,4)31(54)12-17-55(32,56)6)81-52-48(44(71)38(65)28(21-59)78-52)82-50-46(73)42(69)39(66)29(79-50)22-75-35(63)19-34(61)62/h10,25-33,36-52,58-60,64-74H,9,11-23H2,1-8H3,(H,61,62)/t25-,26+,27+,28+,29+,30+,31-,32+,33-,36-,37+,38+,39+,40+,41-,42-,43-,44-,45+,46+,47+,48+,49+,50-,51-,52-,54-,55+,56+,57-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 17n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Activation of recombinant AMPKalpha2beta1gamma1 (unknown origin) expressed in Escherichia coli BL21 in presence of CaMKKbeta (unknown origin) incubat...


J Nat Prod 80: 899-908 (2017)


Article DOI: 10.1021/acs.jnatprod.6b00789
BindingDB Entry DOI: 10.7270/Q2NV9MV6
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-2/subunit beta-1/subunit gamma-1


(Homo sapiens (Human))
BDBM50450906
PNG
(CHEMBL4215013)
Show SMILES [H][C@@]1([#6]-[#6][C@]2([#6])[C@]1([H])[#6@H](-[#8])-[#6][C@]1([H])[C@@]3([#6])[#6]-[#6]-[#6@H](-[#8][C@]4([H])[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]4-[#8][C@]4([H])[#8]-[#6@H](-[#6]-[#8]-[#6](=O)-[#6]-[#6](-[#8])=O)-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]4-[#8])C([#6])([#6])[C@]3([H])[#6]-[#6][C@@]21[#6])[C@]([#6])([#6]-[#6]\[#6]=[#6](\[#6])-[#6])[#8][C@]1([H])[#8]-[#6@H](-[#6]-[#8]-[#6@@H]-2-[#8]-[#6@@H](-[#6]-[#8])-[#6@H](-[#8])-[#6@H]-2-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]1-[#8] |r|
Show InChI InChI=1S/C56H92O25/c1-24(2)10-9-14-56(8,81-50-46(72)42(68)40(66)30(78-50)23-74-48-44(70)38(64)28(21-58)75-48)25-11-16-55(7)36(25)26(59)18-32-53(5)15-13-33(52(3,4)31(53)12-17-54(32,55)6)79-51-47(43(69)37(63)27(20-57)76-51)80-49-45(71)41(67)39(65)29(77-49)22-73-35(62)19-34(60)61/h10,25-33,36-51,57-59,63-72H,9,11-23H2,1-8H3,(H,60,61)/t25-,26+,27+,28-,29+,30+,31-,32+,33-,36-,37+,38-,39+,40+,41-,42-,43-,44+,45+,46+,47+,48+,49-,50-,51-,53-,54+,55+,56-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
Purchase

MCE
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 17n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Activation of recombinant AMPKalpha2beta1gamma1 (unknown origin) expressed in Escherichia coli BL21 in presence of CaMKKbeta (unknown origin) incubat...


J Nat Prod 80: 899-908 (2017)


Article DOI: 10.1021/acs.jnatprod.6b00789
BindingDB Entry DOI: 10.7270/Q2NV9MV6
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-2/subunit beta-1/subunit gamma-1


(Homo sapiens (Human))
BDBM50450903
PNG
(CHEMBL4206229)
Show SMILES [H][C@@]1([#6]-[#6][C@]2([#6])[C@]1([H])[#6@H](-[#8])-[#6][C@]1([H])[C@@]3([#6])[#6]-[#6]-[#6@H](-[#8][C@]4([H])[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]4-[#8][C@]4([H])[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]4-[#8])C([#6])([#6])[C@]3([H])[#6]-[#6][C@@]21[#6])[C@]([#6])([#6]-[#6]\[#6]=[#6](\[#6])-[#6])[#8]-[#6@@H]-1-[#8]-[#6@H](-[#6]-[#8]-[#6@@H]-2-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8]-[#6](=O)-[#6]-[#6](-[#8])=O)-[#6@H](-[#8])-[#6@H]-2-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-1-[#8] |r|
Show InChI InChI=1S/C57H94O26/c1-24(2)10-9-14-57(8,83-51-45(73)41(69)39(67)30(79-51)23-75-49-46(74)43(71)47(29(22-60)78-49)81-35(64)19-34(62)63)25-11-16-56(7)36(25)26(61)18-32-54(5)15-13-33(53(3,4)31(54)12-17-55(32,56)6)80-52-48(42(70)38(66)28(21-59)77-52)82-50-44(72)40(68)37(65)27(20-58)76-50/h10,25-33,36-52,58-61,65-74H,9,11-23H2,1-8H3,(H,62,63)/t25-,26+,27+,28+,29+,30+,31-,32+,33-,36-,37+,38+,39+,40-,41-,42-,43+,44+,45+,46+,47+,48+,49+,50-,51-,52-,54-,55+,56+,57-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 17n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Activation of recombinant AMPKalpha2beta1gamma1 (unknown origin) expressed in Escherichia coli BL21 in presence of CaMKKbeta (unknown origin) incubat...


J Nat Prod 80: 899-908 (2017)


Article DOI: 10.1021/acs.jnatprod.6b00789
BindingDB Entry DOI: 10.7270/Q2NV9MV6
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-2/subunit beta-1/subunit gamma-1


(Homo sapiens (Human))
BDBM50317541
PNG
(CHEMBL501515 | Ginsenoside Rb1 | ginsenoside-Rb1)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6][C@]([#6])([#8]-[#6@@H]-1-[#8]-[#6@H](-[#6]-[#8]-[#6@@H]-2-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-2-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-1-[#8])[#6@H]-1-[#6]-[#6][C@]2([#6])[#6@@H]-1-[#6@H](-[#8])-[#6]-[#6@@H]1[C@@]3([#6])[#6]-[#6]-[#6@H](-[#8]-[#6@@H]-4-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-4-[#8]-[#6@@H]-4-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-4-[#8])C([#6])([#6])[#6@@H]3-[#6]-[#6][C@@]21[#6] |r|
Show InChI InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 17n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Activation of recombinant AMPKalpha2beta1gamma1 (unknown origin) expressed in Escherichia coli BL21 in presence of CaMKKbeta (unknown origin) incubat...


J Nat Prod 80: 899-908 (2017)


Article DOI: 10.1021/acs.jnatprod.6b00789
BindingDB Entry DOI: 10.7270/Q2NV9MV6
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-2/subunit beta-1/subunit gamma-1


(Homo sapiens (Human))
BDBM50450907
PNG
(CHEMBL4209166)
Show SMILES [H][C@@]1([#6]-[#6][C@]2([#6])[C@]1([H])[#6@H](-[#8])-[#6][C@]1([H])[C@@]3([#6])[#6]-[#6]-[#6@H](-[#8][C@]4([H])[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]4-[#8][C@]4([H])[#8]-[#6@H](-[#6]-[#8]-[#6](=O)-[#6]-[#6](-[#8])=O)-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]4-[#8])C([#6])([#6])[C@]3([H])[#6]-[#6][C@@]21[#6])[C@]([#6])([#6]-[#6]\[#6]=[#6](\[#6])-[#6])[#8][C@]1([H])[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]1-[#8] |r|
Show InChI InChI=1S/C51H84O21/c1-23(2)10-9-14-51(8,72-45-42(65)38(61)35(58)26(20-52)67-45)24-11-16-50(7)34(24)25(54)18-30-48(5)15-13-31(47(3,4)29(48)12-17-49(30,50)6)70-46-43(40(63)36(59)27(21-53)68-46)71-44-41(64)39(62)37(60)28(69-44)22-66-33(57)19-32(55)56/h10,24-31,34-46,52-54,58-65H,9,11-22H2,1-8H3,(H,55,56)/t24-,25+,26+,27+,28+,29-,30+,31-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44-,45-,46-,48-,49+,50+,51-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 17n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Activation of recombinant AMPKalpha2beta1gamma1 (unknown origin) expressed in Escherichia coli BL21 in presence of CaMKKbeta (unknown origin) incubat...


J Nat Prod 80: 899-908 (2017)


Article DOI: 10.1021/acs.jnatprod.6b00789
BindingDB Entry DOI: 10.7270/Q2NV9MV6
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-2/subunit beta-1/subunit gamma-1


(Homo sapiens (Human))
BDBM50450904
PNG
(CHEMBL4207697)
Show SMILES [H][C@@]1([#6]-[#6][C@]2([#6])[C@]1([H])[#6@H](-[#8])-[#6][C@]1([H])[C@@]3([#6])[#6]-[#6]-[#6@H](-[#8][C@]4([H])[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]4-[#8][C@]4([H])[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8]-[#6](=O)-[#6]-[#6](-[#8])=O)-[#6@H](-[#8])-[#6@H]4-[#8])C([#6])([#6])[C@]3([H])[#6]-[#6][C@@]21[#6])[C@]([#6])([#6]-[#6]\[#6]=[#6](\[#6])-[#6])[#8]-[#6@@H]-1-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-1-[#8] |r|
Show InChI InChI=1S/C51H84O21/c1-23(2)10-9-14-51(8,72-45-40(64)37(61)35(59)26(20-52)66-45)24-11-16-50(7)34(24)25(55)18-30-48(5)15-13-31(47(3,4)29(48)12-17-49(30,50)6)69-46-43(38(62)36(60)27(21-53)67-46)71-44-41(65)39(63)42(28(22-54)68-44)70-33(58)19-32(56)57/h10,24-31,34-46,52-55,59-65H,9,11-22H2,1-8H3,(H,56,57)/t24-,25+,26+,27+,28+,29-,30+,31-,34-,35+,36+,37-,38-,39+,40+,41+,42+,43+,44-,45-,46-,48-,49+,50+,51-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 17n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Activation of recombinant AMPKalpha2beta1gamma1 (unknown origin) expressed in Escherichia coli BL21 in presence of CaMKKbeta (unknown origin) incubat...


J Nat Prod 80: 899-908 (2017)


Article DOI: 10.1021/acs.jnatprod.6b00789
BindingDB Entry DOI: 10.7270/Q2NV9MV6
More data for this
Ligand-Target Pair