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Compile Data Set for Download or QSAR

Found 326 hits with Last Name = 'smith' and Initial = 'em'   
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
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362726
PNG
(CHEMBL1939796)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCC(CN)CC3)c2c1
Show InChI InChI=1S/C19H25N5O/c1-11-8-14(25-3)9-15-17(11)21-19-16(12(2)22-23-19)18(15)24-6-4-13(10-20)5-7-24/h8-9,13H,4-7,10,20H2,1-3H3,(H,21,22,23)
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0.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362722
PNG
(CHEMBL1939800)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(NCc3ccncc3)c2c1
Show InChI InChI=1S/C19H19N5O/c1-11-8-14(25-3)9-15-17(11)22-19-16(12(2)23-24-19)18(15)21-10-13-4-6-20-7-5-13/h4-9H,10H2,1-3H3,(H2,21,22,23,24)
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0.600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362728
PNG
(CHEMBL1939794)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCC(N)CC3)c2c1
Show InChI InChI=1S/C18H23N5O/c1-10-8-13(24-3)9-14-16(10)20-18-15(11(2)21-22-18)17(14)23-6-4-12(19)5-7-23/h8-9,12H,4-7,19H2,1-3H3,(H,20,21,22)
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362725
PNG
(CHEMBL1939797)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCC(CC3)C(N)=O)c2c1
Show InChI InChI=1S/C19H23N5O2/c1-10-8-13(26-3)9-14-16(10)21-19-15(11(2)22-23-19)17(14)24-6-4-12(5-7-24)18(20)25/h8-9,12H,4-7H2,1-3H3,(H2,20,25)(H,21,22,23)
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362711
PNG
(CHEMBL1939812)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(OC3CCOCC3)c2c1
Show InChI InChI=1S/C18H21N3O3/c1-10-8-13(22-3)9-14-16(10)19-18-15(11(2)20-21-18)17(14)24-12-4-6-23-7-5-12/h8-9,12H,4-7H2,1-3H3,(H,19,20,21)
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3.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362730
PNG
(CHEMBL1939792)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCN([C@@H](C)C3)C(N)=O)c2c1 |r|
Show InChI InChI=1S/C19H24N6O2/c1-10-7-13(27-4)8-14-16(10)21-18-15(12(3)22-23-18)17(14)24-5-6-25(19(20)26)11(2)9-24/h7-8,11H,5-6,9H2,1-4H3,(H2,20,26)(H,21,22,23)/t11-/m0/s1
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3.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362733
PNG
(CHEMBL1939789)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCCOCC3)c2c1
Show InChI InChI=1S/C18H22N4O2/c1-11-9-13(23-3)10-14-16(11)19-18-15(12(2)20-21-18)17(14)22-5-4-7-24-8-6-22/h9-10H,4-8H2,1-3H3,(H,19,20,21)
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3.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362716
PNG
(CHEMBL1939807)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(NCC3CNCCO3)c2c1
Show InChI InChI=1S/C18H23N5O2/c1-10-6-12(24-3)7-14-16(10)21-18-15(11(2)22-23-18)17(14)20-9-13-8-19-4-5-25-13/h6-7,13,19H,4-5,8-9H2,1-3H3,(H2,20,21,22,23)
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5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379915
PNG
(CHEMBL2012070)
Show SMILES CC#Cc1cncc(c1)-c1cccc(c1)[C@]1(N=C(N)N(C)C1=O)C1CC1 |r,t:18|
Show InChI InChI=1S/C21H20N4O/c1-3-5-14-10-16(13-23-12-14)15-6-4-7-18(11-15)21(17-8-9-17)19(26)25(2)20(22)24-21/h4,6-7,10-13,17H,8-9H2,1-2H3,(H2,22,24)/t21-/m1/s1
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5.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362721
PNG
(CHEMBL1939801)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(NCc3ccccn3)c2c1
Show InChI InChI=1S/C19H19N5O/c1-11-8-14(25-3)9-15-17(11)22-19-16(12(2)23-24-19)18(15)21-10-13-6-4-5-7-20-13/h4-9H,10H2,1-3H3,(H2,21,22,23,24)
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6n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50379880
PNG
(CHEMBL2012001)
Show SMILES COc1cccc(c1)-c1cccc(c1)C1(N=C(N)N(C)C1=O)C1CC1 |t:17|
Show InChI InChI=1S/C20H21N3O2/c1-23-18(24)20(15-9-10-15,22-19(23)21)16-7-3-5-13(11-16)14-6-4-8-17(12-14)25-2/h3-8,11-12,15H,9-10H2,1-2H3,(H2,21,22)
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7.80n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362729
PNG
(CHEMBL1939793)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCOC(CO)C3)c2c1
Show InChI InChI=1S/C18H22N4O3/c1-10-6-12(24-3)7-14-16(10)19-18-15(11(2)20-21-18)17(14)22-4-5-25-13(8-22)9-23/h6-7,13,23H,4-5,8-9H2,1-3H3,(H,19,20,21)
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9.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50379877
PNG
(CHEMBL2012004)
Show SMILES COc1cncc(c1)-c1cccc(c1)C1(N=C(N)N(C)C1=O)C1CC1 |t:17|
Show InChI InChI=1S/C19H20N4O2/c1-23-17(24)19(14-6-7-14,22-18(23)20)15-5-3-4-12(8-15)13-9-16(25-2)11-21-10-13/h3-5,8-11,14H,6-7H2,1-2H3,(H2,20,22)
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11n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362709
PNG
(CHEMBL1939782)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCNCC3)c2c1
Show InChI InChI=1S/C17H21N5O/c1-10-8-12(23-3)9-13-15(10)19-17-14(11(2)20-21-17)16(13)22-6-4-18-5-7-22/h8-9,18H,4-7H2,1-3H3,(H,19,20,21)
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11n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362710
PNG
(CHEMBL1939803)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(NC3CCOCC3)c2c1
Show InChI InChI=1S/C18H22N4O2/c1-10-8-13(23-3)9-14-16(10)20-18-15(11(2)21-22-18)17(14)19-12-4-6-24-7-5-12/h8-9,12H,4-7H2,1-3H3,(H2,19,20,21,22)
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12n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362727
PNG
(CHEMBL1939795)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCC(O)CC3)c2c1
Show InChI InChI=1S/C18H22N4O2/c1-10-8-13(24-3)9-14-16(10)19-18-15(11(2)20-21-18)17(14)22-6-4-12(23)5-7-22/h8-9,12,23H,4-7H2,1-3H3,(H,19,20,21)
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14n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362731
PNG
(CHEMBL1939791)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCCNCC3)c2c1
Show InChI InChI=1S/C18H23N5O/c1-11-9-13(24-3)10-14-16(11)20-18-15(12(2)21-22-18)17(14)23-7-4-5-19-6-8-23/h9-10,19H,4-8H2,1-3H3,(H,20,21,22)
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15n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362713
PNG
(CHEMBL1939810)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(NCC3CCNCC3)c2c1
Show InChI InChI=1S/C19H25N5O/c1-11-8-14(25-3)9-15-17(11)22-19-16(12(2)23-24-19)18(15)21-10-13-4-6-20-7-5-13/h8-9,13,20H,4-7,10H2,1-3H3,(H2,21,22,23,24)
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15n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379914
PNG
(CHEMBL2011965)
Show SMILES CN1C(N)=N[C@@](C2CC2)(C1=O)c1cccc(c1)-c1cncc(Cl)c1 |r,c:3|
Show InChI InChI=1S/C18H17ClN4O/c1-23-16(24)18(13-5-6-13,22-17(23)20)14-4-2-3-11(7-14)12-8-15(19)10-21-9-12/h2-4,7-10,13H,5-6H2,1H3,(H2,20,22)/t18-/m1/s1
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21n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362734
PNG
(CHEMBL1939788)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCOCC3)c2c1
Show InChI InChI=1S/C17H20N4O2/c1-10-8-12(22-3)9-13-15(10)18-17-14(11(2)19-20-17)16(13)21-4-6-23-7-5-21/h8-9H,4-7H2,1-3H3,(H,18,19,20)
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23n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362724
PNG
(CHEMBL1939798)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCC(CC3)NC(N)=O)c2c1
Show InChI InChI=1S/C19H24N6O2/c1-10-8-13(27-3)9-14-16(10)22-18-15(11(2)23-24-18)17(14)25-6-4-12(5-7-25)21-19(20)26/h8-9,12H,4-7H2,1-3H3,(H3,20,21,26)(H,22,23,24)
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27n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362723
PNG
(CHEMBL1939799)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCCC(CO)C3)c2c1
Show InChI InChI=1S/C19H24N4O2/c1-11-7-14(25-3)8-15-17(11)20-19-16(12(2)21-22-19)18(15)23-6-4-5-13(9-23)10-24/h7-8,13,24H,4-6,9-10H2,1-3H3,(H,20,21,22)
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29n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379912
PNG
(CHEMBL2012000)
Show SMILES CN1C(N)=NC(C2CC2)(C1=O)c1cccc(c1)-c1cc(Cl)cc(Cl)c1 |c:3|
Show InChI InChI=1S/C19H17Cl2N3O/c1-24-17(25)19(13-5-6-13,23-18(24)22)14-4-2-3-11(7-14)12-8-15(20)10-16(21)9-12/h2-4,7-10,13H,5-6H2,1H3,(H2,22,23)
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30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50379881
PNG
(CHEMBL2012002)
Show SMILES CN1C(N)=NC(C2CC2)(C1=O)c1cccc(c1)-c1cccc(c1)C#N |c:3|
Show InChI InChI=1S/C20H18N4O/c1-24-18(25)20(16-8-9-16,23-19(24)22)17-7-3-6-15(11-17)14-5-2-4-13(10-14)12-21/h2-7,10-11,16H,8-9H2,1H3,(H2,22,23)
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30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362737
PNG
(CHEMBL1939785)
Show SMILES Cc1n[nH]c2nc3c(C)cc(Cl)cc3c(N3CCNCC3)c12
Show InChI InChI=1S/C16H18ClN5/c1-9-7-11(17)8-12-14(9)19-16-13(10(2)20-21-16)15(12)22-5-3-18-4-6-22/h7-8,18H,3-6H2,1-2H3,(H,19,20,21)
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35n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362712
PNG
(CHEMBL1939811)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(N(C)C3CCOCC3)c2c1
Show InChI InChI=1S/C19H24N4O2/c1-11-9-14(24-4)10-15-17(11)20-19-16(12(2)21-22-19)18(15)23(3)13-5-7-25-8-6-13/h9-10,13H,5-8H2,1-4H3,(H,20,21,22)
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41n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379902
PNG
(CHEMBL2011988)
Show SMILES CN1C(N)=NC(C2CC2)(C1=O)c1cccc(c1)-c1cccc(Cl)c1 |c:3|
Show InChI InChI=1S/C19H18ClN3O/c1-23-17(24)19(14-8-9-14,22-18(23)21)15-6-2-4-12(10-15)13-5-3-7-16(20)11-13/h2-7,10-11,14H,8-9H2,1H3,(H2,21,22)
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47n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362719
PNG
(CHEMBL1939804)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(NCC3CCOCC3)c2c1
Show InChI InChI=1S/C19H24N4O2/c1-11-8-14(24-3)9-15-17(11)21-19-16(12(2)22-23-19)18(15)20-10-13-4-6-25-7-5-13/h8-9,13H,4-7,10H2,1-3H3,(H2,20,21,22,23)
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52n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362714
PNG
(CHEMBL1939809)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(NC3CCNCC3)c2c1
Show InChI InChI=1S/C18H23N5O/c1-10-8-13(24-3)9-14-16(10)21-18-15(11(2)22-23-18)17(14)20-12-4-6-19-7-5-12/h8-9,12,19H,4-7H2,1-3H3,(H2,20,21,22,23)
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55n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379913
PNG
(CHEMBL2012069)
Show SMILES CN1C(N)=NC(C2CC2)(C1=O)c1cccc(c1)-c1cncc(Cl)c1 |c:3|
Show InChI InChI=1S/C18H17ClN4O/c1-23-16(24)18(13-5-6-13,22-17(23)20)14-4-2-3-11(7-14)12-8-15(19)10-21-9-12/h2-4,7-10,13H,5-6H2,1H3,(H2,20,22)
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59n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50379875
PNG
(CHEMBL2011964)
Show SMILES CN1C(N)=NC(C2CC2)(C1=O)c1cccc(c1)-c1cncc(C)c1 |c:3|
Show InChI InChI=1S/C19H20N4O/c1-12-8-14(11-21-10-12)13-4-3-5-16(9-13)19(15-6-7-15)17(24)23(2)18(20)22-19/h3-5,8-11,15H,6-7H2,1-2H3,(H2,20,22)
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68n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362720
PNG
(CHEMBL1939802)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(NCCc3ccncc3)c2c1
Show InChI InChI=1S/C20H21N5O/c1-12-10-15(26-3)11-16-18(12)23-20-17(13(2)24-25-20)19(16)22-9-6-14-4-7-21-8-5-14/h4-5,7-8,10-11H,6,9H2,1-3H3,(H2,22,23,24,25)
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70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379896
PNG
(CHEMBL2011981)
Show SMILES COc1cccc(c1)-c1cccc(c1)[C@]1(N=C(N)N(C)C1=O)c1ccccc1 |r,t:17|
Show InChI InChI=1S/C23H21N3O2/c1-26-21(27)23(25-22(26)24,18-10-4-3-5-11-18)19-12-6-8-16(14-19)17-9-7-13-20(15-17)28-2/h3-15H,1-2H3,(H2,24,25)/t23-/m1/s1
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80n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379895
PNG
(CHEMBL2011980)
Show SMILES CN1C(N)=NC(C1=O)(c1ccccc1)c1cccc(c1)-c1cncc(Cl)c1 |c:3|
Show InChI InChI=1S/C21H17ClN4O/c1-26-19(27)21(25-20(26)23,16-7-3-2-4-8-16)17-9-5-6-14(10-17)15-11-18(22)13-24-12-15/h2-13H,1H3,(H2,23,25)
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90n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379880
PNG
(CHEMBL2012001)
Show SMILES COc1cccc(c1)-c1cccc(c1)C1(N=C(N)N(C)C1=O)C1CC1 |t:17|
Show InChI InChI=1S/C20H21N3O2/c1-23-18(24)20(15-9-10-15,22-19(23)21)16-7-3-5-13(11-16)14-6-4-8-17(12-14)25-2/h3-8,11-12,15H,9-10H2,1-2H3,(H2,21,22)
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99n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379877
PNG
(CHEMBL2012004)
Show SMILES COc1cncc(c1)-c1cccc(c1)C1(N=C(N)N(C)C1=O)C1CC1 |t:17|
Show InChI InChI=1S/C19H20N4O2/c1-23-17(24)19(14-6-7-14,22-18(23)20)15-5-3-4-12(8-15)13-9-16(25-2)11-21-10-13/h3-5,8-11,14H,6-7H2,1-2H3,(H2,20,22)
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100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379903
PNG
(CHEMBL2011989)
Show SMILES CN1C(N)=NC(C2CCC2)(C1=O)c1cccc(c1)-c1cccc(Cl)c1 |c:3|
Show InChI InChI=1S/C20H20ClN3O/c1-24-18(25)20(23-19(24)22,15-7-4-8-15)16-9-2-5-13(11-16)14-6-3-10-17(21)12-14/h2-3,5-6,9-12,15H,4,7-8H2,1H3,(H2,22,23)
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110n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379898
PNG
(CHEMBL2011983)
Show SMILES CN1C(N)=N[C@](C1=O)(c1ccccc1)c1cccc(c1)-c1cccnc1 |r,c:3|
Show InChI InChI=1S/C21H18N4O/c1-25-19(26)21(24-20(25)22,17-9-3-2-4-10-17)18-11-5-7-15(13-18)16-8-6-12-23-14-16/h2-14H,1H3,(H2,22,24)/t21-/m1/s1
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110n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362717
PNG
(CHEMBL1939806)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(NCC3CCCCO3)c2c1
Show InChI InChI=1S/C19H24N4O2/c1-11-8-14(24-3)9-15-17(11)21-19-16(12(2)22-23-19)18(15)20-10-13-6-4-5-7-25-13/h8-9,13H,4-7,10H2,1-3H3,(H2,20,21,22,23)
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130n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379881
PNG
(CHEMBL2012002)
Show SMILES CN1C(N)=NC(C2CC2)(C1=O)c1cccc(c1)-c1cccc(c1)C#N |c:3|
Show InChI InChI=1S/C20H18N4O/c1-24-18(25)20(16-8-9-16,23-19(24)22)17-7-3-6-15(11-17)14-5-2-4-13(10-14)12-21/h2-7,10-11,16H,8-9H2,1H3,(H2,22,23)
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130n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50379876
PNG
(CHEMBL2012006)
Show SMILES CN1C(N)=NC(C2CC2)(C1=O)c1cccc(c1)-c1cncc(F)c1 |c:3|
Show InChI InChI=1S/C18H17FN4O/c1-23-16(24)18(13-5-6-13,22-17(23)20)14-4-2-3-11(7-14)12-8-15(19)10-21-9-12/h2-4,7-10,13H,5-6H2,1H3,(H2,20,22)
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139n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379876
PNG
(CHEMBL2012006)
Show SMILES CN1C(N)=NC(C2CC2)(C1=O)c1cccc(c1)-c1cncc(F)c1 |c:3|
Show InChI InChI=1S/C18H17FN4O/c1-23-16(24)18(13-5-6-13,22-17(23)20)14-4-2-3-11(7-14)12-8-15(19)10-21-9-12/h2-4,7-10,13H,5-6H2,1H3,(H2,20,22)
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160n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50379878
PNG
(CHEMBL2012005)
Show SMILES CN1C(N)=NC(C2CC2)(C1=O)c1cccc(c1)-c1cncc(c1)C#N |c:3|
Show InChI InChI=1S/C19H17N5O/c1-24-17(25)19(15-5-6-15,23-18(24)21)16-4-2-3-13(8-16)14-7-12(9-20)10-22-11-14/h2-4,7-8,10-11,15H,5-6H2,1H3,(H2,21,23)
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170n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379871
PNG
(CHEMBL2011995)
Show SMILES CN1C(N)=NC(C1=O)(c1cccnc1)c1cccc(c1)-c1cccc(Cl)c1 |c:3|
Show InChI InChI=1S/C21H17ClN4O/c1-26-19(27)21(25-20(26)23,17-8-4-10-24-13-17)16-7-2-5-14(11-16)15-6-3-9-18(22)12-15/h2-13H,1H3,(H2,23,25)
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170n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379906
PNG
(CHEMBL2011992)
Show SMILES CN1C(N)=NC(C1=O)(c1cccc(c1)-c1cccc(Cl)c1)C1(C)CC1 |c:3|
Show InChI InChI=1S/C20H20ClN3O/c1-19(9-10-19)20(17(25)24(2)18(22)23-20)15-7-3-5-13(11-15)14-6-4-8-16(21)12-14/h3-8,11-12H,9-10H2,1-2H3,(H2,22,23)
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190n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379882
PNG
(CHEMBL2011967)
Show SMILES COc1cccc(c1)-c1cccc(c1)C1(N=C(N)N(C)C1=O)c1ccccc1 |t:17|
Show InChI InChI=1S/C23H21N3O2/c1-26-21(27)23(25-22(26)24,18-10-4-3-5-11-18)19-12-6-8-16(14-19)17-9-7-13-20(15-17)28-2/h3-15H,1-2H3,(H2,24,25)
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190n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362732
PNG
(CHEMBL1939790)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCSCC3)c2c1
Show InChI InChI=1S/C17H20N4OS/c1-10-8-12(22-3)9-13-15(10)18-17-14(11(2)19-20-17)16(13)21-4-6-23-7-5-21/h8-9H,4-7H2,1-3H3,(H,18,19,20)
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196n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379875
PNG
(CHEMBL2011964)
Show SMILES CN1C(N)=NC(C2CC2)(C1=O)c1cccc(c1)-c1cncc(C)c1 |c:3|
Show InChI InChI=1S/C19H20N4O/c1-12-8-14(11-21-10-12)13-4-3-5-16(9-13)19(15-6-7-15)17(24)23(2)18(20)22-19/h3-5,8-11,15H,6-7H2,1-2H3,(H2,20,22)
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250n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379879
PNG
(CHEMBL2012003)
Show SMILES CN1C(N)=NC(C2CC2)(C1=O)c1cccc(c1)-c1cccnc1 |c:3|
Show InChI InChI=1S/C18H18N4O/c1-22-16(23)18(14-7-8-14,21-17(22)19)15-6-2-4-12(10-15)13-5-3-9-20-11-13/h2-6,9-11,14H,7-8H2,1H3,(H2,19,21)
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270n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379878
PNG
(CHEMBL2012005)
Show SMILES CN1C(N)=NC(C2CC2)(C1=O)c1cccc(c1)-c1cncc(c1)C#N |c:3|
Show InChI InChI=1S/C19H17N5O/c1-24-17(25)19(15-5-6-15,23-18(24)21)16-4-2-3-13(8-16)14-7-12(9-20)10-22-11-14/h2-4,7-8,10-11,15H,5-6H2,1H3,(H2,21,23)
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270n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
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