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Compile Data Set for Download or QSAR

Found 1648 hits with Last Name = 'langen' and Initial = 'b'   
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))
BDBM50357868
PNG
(CHEMBL1916128)
Show SMILES COc1cc(OCc2ccccc2)cc2c1nc(C)c1c(C)nc(-c3cccnc3C)n21
Show InChI InChI=1S/C26H24N4O2/c1-16-21(11-8-12-27-16)26-29-18(3)25-17(2)28-24-22(30(25)26)13-20(14-23(24)31-4)32-15-19-9-6-5-7-10-19/h5-14H,15H2,1-4H3
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n/an/a 0.0500n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay


J Med Chem 54: 7621-38 (2011)


Article DOI: 10.1021/jm2009138
BindingDB Entry DOI: 10.7270/Q2125T2B
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50357869
PNG
(CHEMBL1916129)
Show SMILES COc1cc(OC(F)F)cc2c1nc(C)c1c(C)nc(-c3cccnc3C)n21
Show InChI InChI=1S/C20H18F2N4O2/c1-10-14(6-5-7-23-10)19-25-12(3)18-11(2)24-17-15(26(18)19)8-13(28-20(21)22)9-16(17)27-4/h5-9,20H,1-4H3
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n/an/a 0.0600n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay


J Med Chem 54: 7621-38 (2011)


Article DOI: 10.1021/jm2009138
BindingDB Entry DOI: 10.7270/Q2125T2B
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50357870
PNG
(CHEMBL1916130)
Show SMILES COc1cc(cc2c1nc(C)c1c(C)nc(-c3ccncc3C)n21)C(F)(F)F
Show InChI InChI=1S/C20H17F3N4O/c1-10-9-24-6-5-14(10)19-26-12(3)18-11(2)25-17-15(27(18)19)7-13(20(21,22)23)8-16(17)28-4/h5-9H,1-4H3
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n/an/a 0.0900n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay


J Med Chem 54: 7621-38 (2011)


Article DOI: 10.1021/jm2009138
BindingDB Entry DOI: 10.7270/Q2125T2B
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50357867
PNG
(CHEMBL1916127)
Show SMILES COc1cc(cc2c1nc(C)c1c(C)nc(-c3cccnc3C)n21)N1CCOCC1
Show InChI InChI=1S/C23H25N5O2/c1-14-18(6-5-7-24-14)23-26-16(3)22-15(2)25-21-19(28(22)23)12-17(13-20(21)29-4)27-8-10-30-11-9-27/h5-7,12-13H,8-11H2,1-4H3
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n/an/a 0.100n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay


J Med Chem 54: 7621-38 (2011)


Article DOI: 10.1021/jm2009138
BindingDB Entry DOI: 10.7270/Q2125T2B
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50357865
PNG
(CHEMBL1916125)
Show SMILES COc1cc(OC)c2nc(C)c3c(C)nc(-c4cccnc4C)n3c2c1
Show InChI InChI=1S/C20H20N4O2/c1-11-15(7-6-8-21-11)20-23-13(3)19-12(2)22-18-16(24(19)20)9-14(25-4)10-17(18)26-5/h6-10H,1-5H3
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n/an/a 0.140n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay


J Med Chem 54: 7621-38 (2011)


Article DOI: 10.1021/jm2009138
BindingDB Entry DOI: 10.7270/Q2125T2B
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM171943
PNG
(US9085584, 113)
Show SMILES Cc1nc2ccc(nc2n2c(nnc12)-c1cc(ccc1Cl)C1(O)CCCOC1)C1CC1
Show InChI InChI=1S/C23H22ClN5O2/c1-13-20-27-28-21(29(20)22-19(25-13)8-7-18(26-22)14-3-4-14)16-11-15(5-6-17(16)24)23(30)9-2-10-31-12-23/h5-8,11,14,30H,2-4,9-10,12H2,1H3
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n/an/a 0.200n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of PDE 2A or 10 enzyme activity was assessed using IMAP-Phosphodiesterase-cAMP fluorescence labeled substrate (Molecular Devices, Orde...


US Patent US9085584 (2015)


BindingDB Entry DOI: 10.7270/Q27P8X54
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50357864
PNG
(CHEMBL1916124)
Show SMILES COc1cc(OC)c2nc(C)c3c(C)nc(-c4ccncc4C)n3c2c1
Show InChI InChI=1S/C20H20N4O2/c1-11-10-21-7-6-15(11)20-23-13(3)19-12(2)22-18-16(24(19)20)8-14(25-4)9-17(18)26-5/h6-10H,1-5H3
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n/an/a 0.200n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay


J Med Chem 54: 7621-38 (2011)


Article DOI: 10.1021/jm2009138
BindingDB Entry DOI: 10.7270/Q2125T2B
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50390812
PNG
(CHEMBL2069321)
Show SMILES COc1cc(OC)c2nnc3c(C)nc(-c4ccccc4Cl)n3c2c1
Show InChI InChI=1S/C18H15ClN4O2/c1-10-17-22-21-16-14(8-11(24-2)9-15(16)25-3)23(17)18(20-10)12-6-4-5-7-13(12)19/h4-9H,1-3H3
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n/an/a 0.280n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis


Bioorg Med Chem Lett 22: 5876-84 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.076
BindingDB Entry DOI: 10.7270/Q2FB5413
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50357857
PNG
(CHEMBL1916117)
Show SMILES COc1cc(F)cc2c1nc(C)c1c(C)nc(-c3ccccc3C)n21
Show InChI InChI=1S/C20H18FN3O/c1-11-7-5-6-8-15(11)20-23-13(3)19-12(2)22-18-16(24(19)20)9-14(21)10-17(18)25-4/h5-10H,1-4H3
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n/an/a 0.350n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay


J Med Chem 54: 7621-38 (2011)


Article DOI: 10.1021/jm2009138
BindingDB Entry DOI: 10.7270/Q2125T2B
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM396904
PNG
(US9981950, Example 113B)
Show SMILES Nc1nccn1Cc1cn(nn1)-c1ccc(F)c(c1)C(F)F
Show InChI InChI=1S/C13H11F3N6/c14-11-2-1-9(5-10(11)12(15)16)22-7-8(19-20-22)6-21-4-3-18-13(21)17/h1-5,7,12H,6H2,(H2,17,18)
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n/an/a 0.480n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
TBD


Bioorg Med Chem Lett 18: 3168-72 (2008)


BindingDB Entry DOI: 10.7270/Q2JW8H7X
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))
BDBM396904
PNG
(US9981950, Example 113B)
Show SMILES Nc1nccn1Cc1cn(nn1)-c1ccc(F)c(c1)C(F)F
Show InChI InChI=1S/C13H11F3N6/c14-11-2-1-9(5-10(11)12(15)16)22-7-8(19-20-22)6-21-4-3-18-13(21)17/h1-5,7,12H,6H2,(H2,17,18)
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n/an/a 0.480n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
Male Wistar rats (180 to 200 g) were killed by suffocation in a CO2 chamber for two minutes. Whole brains without cerebellum were removed and dissect...


Bioorg Med Chem Lett 18: 3168-72 (2008)


BindingDB Entry DOI: 10.7270/Q2JW8H7X
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM396904
PNG
(US9981950, Example 113B)
Show SMILES Nc1nccn1Cc1cn(nn1)-c1ccc(F)c(c1)C(F)F
Show InChI InChI=1S/C13H11F3N6/c14-11-2-1-9(5-10(11)12(15)16)22-7-8(19-20-22)6-21-4-3-18-13(21)17/h1-5,7,12H,6H2,(H2,17,18)
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n/an/a 0.480n/an/an/an/an/an/a



Anadys Pharmaceuticals



Assay Description
Cells were split 2-3 times weekly between 1:3 and 1:4. For binding assays and membrane preparations the cell culture medium was removed, cells were w...


Bioorg Med Chem Lett 19: 451-8 (2009)


BindingDB Entry DOI: 10.7270/Q2TH8Q1D
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50357863
PNG
(CHEMBL1916123)
Show SMILES COc1cc(OC)c2nc(C)c3c(C)nc(-c4cnccc4C)n3c2c1
Show InChI InChI=1S/C20H20N4O2/c1-11-6-7-21-10-15(11)20-23-13(3)19-12(2)22-18-16(24(19)20)8-14(25-4)9-17(18)26-5/h6-10H,1-5H3
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay


J Med Chem 54: 7621-38 (2011)


Article DOI: 10.1021/jm2009138
BindingDB Entry DOI: 10.7270/Q2125T2B
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM396905
PNG
(US9981950, Example 114)
Show SMILES CC(F)(F)c1cc(ccc1F)-n1cc(Cn2ccnc2N)nn1
Show InChI InChI=1S/C14H13F3N6/c1-14(16,17)11-6-10(2-3-12(11)15)23-8-9(20-21-23)7-22-5-4-19-13(22)18/h2-6,8H,7H2,1H3,(H2,18,19)
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n/an/a 0.510n/an/an/an/an/an/a



Anadys Pharmaceuticals



Assay Description
Cells were split 2-3 times weekly between 1:3 and 1:4. For binding assays and membrane preparations the cell culture medium was removed, cells were w...


Bioorg Med Chem Lett 19: 451-8 (2009)


BindingDB Entry DOI: 10.7270/Q2TH8Q1D
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM398608
PNG
(US10323021, Example 114)
Show SMILES CC(F)(F)c1cc(ccc1Cl)-n1cc(Cn2ccnc2N)nn1
Show InChI InChI=1S/C14H13ClF2N6/c1-14(16,17)11-6-10(2-3-12(11)15)23-8-9(20-21-23)7-22-5-4-19-13(22)18/h2-6,8H,7H2,1H3,(H2,18,19)
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n/an/a 0.510n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
TBD


Bioorg Med Chem Lett 18: 3168-72 (2008)


BindingDB Entry DOI: 10.7270/Q2JW8H7X
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))
BDBM398608
PNG
(US10323021, Example 114)
Show SMILES CC(F)(F)c1cc(ccc1Cl)-n1cc(Cn2ccnc2N)nn1
Show InChI InChI=1S/C14H13ClF2N6/c1-14(16,17)11-6-10(2-3-12(11)15)23-8-9(20-21-23)7-22-5-4-19-13(22)18/h2-6,8H,7H2,1H3,(H2,18,19)
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n/an/a 0.510n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
Male Wistar rats (180 to 200 g) were killed by suffocation in a CO2 chamber for two minutes. Whole brains without cerebellum were removed and dissect...


Bioorg Med Chem Lett 18: 3168-72 (2008)


BindingDB Entry DOI: 10.7270/Q2JW8H7X
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))
BDBM396901
PNG
(US9981950, Example 110)
Show SMILES Nc1nccn1Cc1cn(nn1)-c1ccc(Cl)c(OC(F)F)c1
Show InChI InChI=1S/C13H11ClF2N6O/c14-10-2-1-9(5-11(10)23-12(15)16)22-7-8(19-20-22)6-21-4-3-18-13(21)17/h1-5,7,12H,6H2,(H2,17,18)
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n/an/a 0.520n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
Male Wistar rats (180 to 200 g) were killed by suffocation in a CO2 chamber for two minutes. Whole brains without cerebellum were removed and dissect...


Bioorg Med Chem Lett 18: 3168-72 (2008)


BindingDB Entry DOI: 10.7270/Q2JW8H7X
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM396901
PNG
(US9981950, Example 110)
Show SMILES Nc1nccn1Cc1cn(nn1)-c1ccc(Cl)c(OC(F)F)c1
Show InChI InChI=1S/C13H11ClF2N6O/c14-10-2-1-9(5-11(10)23-12(15)16)22-7-8(19-20-22)6-21-4-3-18-13(21)17/h1-5,7,12H,6H2,(H2,17,18)
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n/an/a 0.520n/an/an/an/an/an/a



Anadys Pharmaceuticals



Assay Description
Cells were split 2-3 times weekly between 1:3 and 1:4. For binding assays and membrane preparations the cell culture medium was removed, cells were w...


Bioorg Med Chem Lett 19: 451-8 (2009)


BindingDB Entry DOI: 10.7270/Q2TH8Q1D
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM396901
PNG
(US9981950, Example 110)
Show SMILES Nc1nccn1Cc1cn(nn1)-c1ccc(Cl)c(OC(F)F)c1
Show InChI InChI=1S/C13H11ClF2N6O/c14-10-2-1-9(5-11(10)23-12(15)16)22-7-8(19-20-22)6-21-4-3-18-13(21)17/h1-5,7,12H,6H2,(H2,17,18)
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n/an/a 0.520n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
TBD


Bioorg Med Chem Lett 18: 3168-72 (2008)


BindingDB Entry DOI: 10.7270/Q2JW8H7X
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50357854
PNG
(CHEMBL1916114)
Show SMILES COc1cc(F)cc2c1nc(C)c1c(C)nc(-c3cccnc3C)n21
Show InChI InChI=1S/C19H17FN4O/c1-10-14(6-5-7-21-10)19-23-12(3)18-11(2)22-17-15(24(18)19)8-13(20)9-16(17)25-4/h5-9H,1-4H3
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n/an/a 0.550n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay


J Med Chem 54: 7621-38 (2011)


Article DOI: 10.1021/jm2009138
BindingDB Entry DOI: 10.7270/Q2125T2B
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))
BDBM396903
PNG
(US9981950, Example 113A)
Show SMILES Nc1nccn1Cc1cn(nn1)-c1ccc(Cl)c(c1)C(F)F
Show InChI InChI=1S/C13H11ClF2N6/c14-11-2-1-9(5-10(11)12(15)16)22-7-8(19-20-22)6-21-4-3-18-13(21)17/h1-5,7,12H,6H2,(H2,17,18)
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n/an/a 0.650n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
Male Wistar rats (180 to 200 g) were killed by suffocation in a CO2 chamber for two minutes. Whole brains without cerebellum were removed and dissect...


Bioorg Med Chem Lett 18: 3168-72 (2008)


BindingDB Entry DOI: 10.7270/Q2JW8H7X
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM396903
PNG
(US9981950, Example 113A)
Show SMILES Nc1nccn1Cc1cn(nn1)-c1ccc(Cl)c(c1)C(F)F
Show InChI InChI=1S/C13H11ClF2N6/c14-11-2-1-9(5-10(11)12(15)16)22-7-8(19-20-22)6-21-4-3-18-13(21)17/h1-5,7,12H,6H2,(H2,17,18)
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n/an/a 0.650n/an/an/an/an/an/a



Anadys Pharmaceuticals



Assay Description
Cells were split 2-3 times weekly between 1:3 and 1:4. For binding assays and membrane preparations the cell culture medium was removed, cells were w...


Bioorg Med Chem Lett 19: 451-8 (2009)


BindingDB Entry DOI: 10.7270/Q2TH8Q1D
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM396903
PNG
(US9981950, Example 113A)
Show SMILES Nc1nccn1Cc1cn(nn1)-c1ccc(Cl)c(c1)C(F)F
Show InChI InChI=1S/C13H11ClF2N6/c14-11-2-1-9(5-10(11)12(15)16)22-7-8(19-20-22)6-21-4-3-18-13(21)17/h1-5,7,12H,6H2,(H2,17,18)
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n/an/a 0.650n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
TBD


Bioorg Med Chem Lett 18: 3168-72 (2008)


BindingDB Entry DOI: 10.7270/Q2JW8H7X
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50357872
PNG
(CHEMBL1916132)
Show SMILES Cc1nc(-c2ccncc2C)n2c1c(C)nc1c(Cl)cc(cc21)C(F)(F)F
Show InChI InChI=1S/C19H14ClF3N4/c1-9-8-24-5-4-13(9)18-26-11(3)17-10(2)25-16-14(20)6-12(19(21,22)23)7-15(16)27(17)18/h4-8H,1-3H3
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n/an/a 0.700n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay


J Med Chem 54: 7621-38 (2011)


Article DOI: 10.1021/jm2009138
BindingDB Entry DOI: 10.7270/Q2125T2B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50357803
PNG
(CHEMBL1916113)
Show SMILES COc1cc(F)cc2c1nc(C)c1c(C)nc(-c3ccncc3C)n21
Show InChI InChI=1S/C19H17FN4O/c1-10-9-21-6-5-14(10)19-23-12(3)18-11(2)22-17-15(24(18)19)7-13(20)8-16(17)25-4/h5-9H,1-4H3
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n/an/a 0.700n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay


J Med Chem 54: 7621-38 (2011)


Article DOI: 10.1021/jm2009138
BindingDB Entry DOI: 10.7270/Q2125T2B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50357871
PNG
(CHEMBL1916131)
Show SMILES COc1cc(Cl)c2nc(C)c3c(C)nc(-c4ccncc4C)n3c2c1
Show InChI InChI=1S/C19H17ClN4O/c1-10-9-21-6-5-14(10)19-23-12(3)18-11(2)22-17-15(20)7-13(25-4)8-16(17)24(18)19/h5-9H,1-4H3
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n/an/a 0.800n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay


J Med Chem 54: 7621-38 (2011)


Article DOI: 10.1021/jm2009138
BindingDB Entry DOI: 10.7270/Q2125T2B
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50357856
PNG
(CHEMBL1916116)
Show SMILES COc1cc(F)cc2c1nc(C)c1c(C)nc(-c3c(C)nn(C)c3C)n21 |(13.56,-14.42,;12.23,-15.2,;12.23,-16.74,;10.9,-17.51,;10.9,-19.05,;9.57,-19.82,;12.23,-19.82,;13.56,-19.05,;13.57,-17.5,;14.9,-16.73,;16.24,-17.5,;17.57,-16.74,;16.24,-19.05,;17.38,-20.09,;18.89,-19.78,;16.75,-21.5,;15.21,-21.33,;14.29,-22.56,;14.74,-24.04,;16.2,-24.54,;13.48,-24.92,;12.25,-23.99,;10.78,-24.44,;12.75,-22.54,;11.87,-21.28,;14.9,-19.82,)|
Show InChI InChI=1S/C19H20FN5O/c1-9-16(12(4)24(5)23-9)19-22-11(3)18-10(2)21-17-14(25(18)19)7-13(20)8-15(17)26-6/h7-8H,1-6H3
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n/an/a 0.850n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay


J Med Chem 54: 7621-38 (2011)


Article DOI: 10.1021/jm2009138
BindingDB Entry DOI: 10.7270/Q2125T2B
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50390818
PNG
(CHEMBL2070655)
Show SMILES COc1cc(cc2c1nnc1c(C)nc(-c3ccccc3Cl)n21)N1CCOCC1
Show InChI InChI=1S/C21H20ClN5O2/c1-13-20-25-24-19-17(27(20)21(23-13)15-5-3-4-6-16(15)22)11-14(12-18(19)28-2)26-7-9-29-10-8-26/h3-6,11-12H,7-10H2,1-2H3
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n/an/a 0.850n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis


Bioorg Med Chem Lett 22: 5876-84 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.076
BindingDB Entry DOI: 10.7270/Q2FB5413
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM171839
PNG
(US9085584, 9)
Show SMILES Cc1nc2ccc(nc2n2c(nnc12)-c1cc(O)ccc1Cl)C1CC1
Show InChI InChI=1S/C18H14ClN5O/c1-9-16-22-23-17(12-8-11(25)4-5-13(12)19)24(16)18-15(20-9)7-6-14(21-18)10-2-3-10/h4-8,10,25H,2-3H2,1H3
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n/an/a 1n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of PDE 2A or 10 enzyme activity was assessed using IMAP-Phosphodiesterase-cAMP fluorescence labeled substrate (Molecular Devices, Orde...


US Patent US9085584 (2015)


BindingDB Entry DOI: 10.7270/Q27P8X54
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM171910
PNG
(US9085584, 69)
Show SMILES Cc1nc2ccc(nc2n2c(nnc12)-c1cc(CCC(C)(C)O)ccc1Cl)C1CC1
Show InChI InChI=1S/C23H24ClN5O/c1-13-20-27-28-21(16-12-14(4-7-17(16)24)10-11-23(2,3)30)29(20)22-19(25-13)9-8-18(26-22)15-5-6-15/h4,7-9,12,15,30H,5-6,10-11H2,1-3H3
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n/an/a 1n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of PDE 2A or 10 enzyme activity was assessed using IMAP-Phosphodiesterase-cAMP fluorescence labeled substrate (Molecular Devices, Orde...


US Patent US9085584 (2015)


BindingDB Entry DOI: 10.7270/Q27P8X54
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM204680
PNG
(1-(2-chloro-phenyl)-4-methyl-7-(quinolin-2-ylmetho...)
Show SMILES Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2n2c(nnc12)-c1ccccc1Cl
Show InChI InChI=1S/C26H18ClN5O/c1-16-25-30-31-26(20-7-3-4-8-21(20)27)32(25)24-13-12-19(14-23(24)28-16)33-15-18-11-10-17-6-2-5-9-22(17)29-18/h2-14H,15H2,1H3
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n/an/a 1n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The DNA of PDE10A1 (AB 020593, 2340 bp) was synthesized and cloned into the vector pCR4. TOPO (Entelechon GmbH, Regensburg, Germany). The gene was th...


US Patent US9540379 (2017)


BindingDB Entry DOI: 10.7270/Q2RB72SP
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM171932
PNG
(US9085584, 91)
Show SMILES CC(C)c1ccc2nc(C)c3nnc(-c4cc(ccc4Cl)C4(O)CCC4)n3c2n1
Show InChI InChI=1S/C22H22ClN5O/c1-12(2)17-7-8-18-21(25-17)28-19(13(3)24-18)26-27-20(28)15-11-14(5-6-16(15)23)22(29)9-4-10-22/h5-8,11-12,29H,4,9-10H2,1-3H3
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n/an/a 1n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of PDE 2A or 10 enzyme activity was assessed using IMAP-Phosphodiesterase-cAMP fluorescence labeled substrate (Molecular Devices, Orde...


US Patent US9085584 (2015)


BindingDB Entry DOI: 10.7270/Q27P8X54
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM171929
PNG
(US9085584, 88)
Show SMILES Cc1nc2ccc(nc2n2c(nnc12)-c1cc(ccc1Cl)C1(O)CCC1)C1CC1
Show InChI InChI=1S/C22H20ClN5O/c1-12-19-26-27-20(15-11-14(5-6-16(15)23)22(29)9-2-10-22)28(19)21-18(24-12)8-7-17(25-21)13-3-4-13/h5-8,11,13,29H,2-4,9-10H2,1H3
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n/an/a 1n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of PDE 2A or 10 enzyme activity was assessed using IMAP-Phosphodiesterase-cAMP fluorescence labeled substrate (Molecular Devices, Orde...


US Patent US9085584 (2015)


BindingDB Entry DOI: 10.7270/Q27P8X54
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM171935
PNG
(US9085584, 94)
Show SMILES Cc1nc2ccc(nc2n2c(nnc12)-c1cc(ccc1Cl)C1(O)CCOCC1)C1CC1
Show InChI InChI=1S/C23H22ClN5O2/c1-13-20-27-28-21(29(20)22-19(25-13)7-6-18(26-22)14-2-3-14)16-12-15(4-5-17(16)24)23(30)8-10-31-11-9-23/h4-7,12,14,30H,2-3,8-11H2,1H3
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n/an/a 1n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of PDE 2A or 10 enzyme activity was assessed using IMAP-Phosphodiesterase-cAMP fluorescence labeled substrate (Molecular Devices, Orde...


US Patent US9085584 (2015)


BindingDB Entry DOI: 10.7270/Q27P8X54
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM171890
PNG
(US9085584, 56 | US9085584, 56a | US9085584, 56b | ...)
Show SMILES Cc1nc2ccc(nc2n2c(nnc12)-c1cc(OC2COCC2O)ccc1Cl)C1CC1
Show InChI InChI=1S/C22H20ClN5O3/c1-11-20-26-27-21(28(20)22-17(24-11)7-6-16(25-22)12-2-3-12)14-8-13(4-5-15(14)23)31-19-10-30-9-18(19)29/h4-8,12,18-19,29H,2-3,9-10H2,1H3
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n/an/a 1n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of PDE 2A or 10 enzyme activity was assessed using IMAP-Phosphodiesterase-cAMP fluorescence labeled substrate (Molecular Devices, Orde...


US Patent US9085584 (2015)


BindingDB Entry DOI: 10.7270/Q27P8X54
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM396886
PNG
(US9981950, Example 93)
Show SMILES Cc1nccn1Cc1cn(nn1)-c1ccc(Cl)c(OC(F)F)c1
Show InChI InChI=1S/C14H12ClF2N5O/c1-9-18-4-5-21(9)7-10-8-22(20-19-10)11-2-3-12(15)13(6-11)23-14(16)17/h2-6,8,14H,7H2,1H3
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n/an/a 1.20n/an/an/an/an/an/a



Anadys Pharmaceuticals



Assay Description
Cells were split 2-3 times weekly between 1:3 and 1:4. For binding assays and membrane preparations the cell culture medium was removed, cells were w...


Bioorg Med Chem Lett 19: 451-8 (2009)


BindingDB Entry DOI: 10.7270/Q2TH8Q1D
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM396887
PNG
(US9981950, Example 94)
Show SMILES FC(F)Oc1cc(ccc1Cl)-n1cc(Cn2ccnc2C2CC2)nn1
Show InChI InChI=1S/C16H14ClF2N5O/c17-13-4-3-12(7-14(13)25-16(18)19)24-9-11(21-22-24)8-23-6-5-20-15(23)10-1-2-10/h3-7,9-10,16H,1-2,8H2
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n/an/a 1.20n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
TBD


Bioorg Med Chem Lett 18: 3168-72 (2008)


BindingDB Entry DOI: 10.7270/Q2JW8H7X
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM31592
PNG
(PF-2545920 | US9138494, MP-10 | substituted pyraz...)
Show SMILES Cn1cc(c(n1)-c1ccc(OCc2ccc3ccccc3n2)cc1)-c1ccncc1
Show InChI InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3
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n/an/a 1.30n/an/an/an/an/an/a



Biotie Therapies GmbH

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillatio...


J Med Chem 53: 4399-411 (2010)


Article DOI: 10.1021/jm1002793
BindingDB Entry DOI: 10.7270/Q2MK6D3N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50319169
PNG
(3,4-Dimethoxy-1-isobutyl-8-methoxy-imidazo[1,5-a]p...)
Show SMILES COc1ccc2nc(C)c3c(C)nc(CC(C)C)n3c2n1
Show InChI InChI=1S/C16H20N4O/c1-9(2)8-13-18-11(4)15-10(3)17-12-6-7-14(21-5)19-16(12)20(13)15/h6-7,9H,8H2,1-5H3
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n/an/a 1.40n/an/an/an/an/an/a



Biotie Therapies GmbH

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillatio...


J Med Chem 53: 4399-411 (2010)


Article DOI: 10.1021/jm1002793
BindingDB Entry DOI: 10.7270/Q2MK6D3N
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50390829
PNG
(CHEMBL2070666)
Show SMILES COc1cc(cc2c1nnc1c(C)nc(-c3ccncc3C)n21)C(F)(F)F
Show InChI InChI=1S/C18H14F3N5O/c1-9-8-22-5-4-12(9)17-23-10(2)16-25-24-15-13(26(16)17)6-11(18(19,20)21)7-14(15)27-3/h4-8H,1-3H3
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n/an/a 1.48n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis


Bioorg Med Chem Lett 22: 5876-84 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.076
BindingDB Entry DOI: 10.7270/Q2FB5413
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50390834
PNG
(CHEMBL2070651)
Show SMILES COc1cc(OC)c2nnc3c(C)nc(-c4cccnc4C)n3c2c1
Show InChI InChI=1S/C18H17N5O2/c1-10-13(6-5-7-19-10)18-20-11(2)17-22-21-16-14(23(17)18)8-12(24-3)9-15(16)25-4/h5-9H,1-4H3
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n/an/a 1.48n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis


Bioorg Med Chem Lett 22: 5876-84 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.076
BindingDB Entry DOI: 10.7270/Q2FB5413
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50357855
PNG
(CHEMBL1916115)
Show SMILES COc1cc(F)cc2c1nc(C)c1c(C)nc(-c3sc(C)nc3C)n21
Show InChI InChI=1S/C18H17FN4OS/c1-8-16-9(2)22-18(17-10(3)20-11(4)25-17)23(16)13-6-12(19)7-14(24-5)15(13)21-8/h6-7H,1-5H3
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n/an/a 1.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay


J Med Chem 54: 7621-38 (2011)


Article DOI: 10.1021/jm2009138
BindingDB Entry DOI: 10.7270/Q2125T2B
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50357875
PNG
(CHEMBL1916135)
Show SMILES COc1cc(F)c2nc(C)c3c(C)nc(-c4cccnc4C)n3c2c1
Show InChI InChI=1S/C19H17FN4O/c1-10-14(6-5-7-21-10)19-23-12(3)18-11(2)22-17-15(20)8-13(25-4)9-16(17)24(18)19/h5-9H,1-4H3
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n/an/a 1.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay


J Med Chem 54: 7621-38 (2011)


Article DOI: 10.1021/jm2009138
BindingDB Entry DOI: 10.7270/Q2125T2B
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50390817
PNG
(CHEMBL2070654)
Show SMILES COc1cc(cc2c1nnc1c(C)nc(-c3ccccc3C)n21)N1CCOCC1
Show InChI InChI=1S/C22H23N5O2/c1-14-6-4-5-7-17(14)22-23-15(2)21-25-24-20-18(27(21)22)12-16(13-19(20)28-3)26-8-10-29-11-9-26/h4-7,12-13H,8-11H2,1-3H3
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n/an/a 1.53n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis


Bioorg Med Chem Lett 22: 5876-84 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.076
BindingDB Entry DOI: 10.7270/Q2FB5413
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM396889
PNG
(US9981950, Example 96)
Show SMILES CCc1nccn1Cc1cn(nn1)-c1ccc(Cl)c(OC(F)F)c1
Show InChI InChI=1S/C15H14ClF2N5O/c1-2-14-19-5-6-22(14)8-10-9-23(21-20-10)11-3-4-12(16)13(7-11)24-15(17)18/h3-7,9,15H,2,8H2,1H3
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n/an/a 1.60n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
TBD


Bioorg Med Chem Lett 18: 3168-72 (2008)


BindingDB Entry DOI: 10.7270/Q2JW8H7X
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM396889
PNG
(US9981950, Example 96)
Show SMILES CCc1nccn1Cc1cn(nn1)-c1ccc(Cl)c(OC(F)F)c1
Show InChI InChI=1S/C15H14ClF2N5O/c1-2-14-19-5-6-22(14)8-10-9-23(21-20-10)11-3-4-12(16)13(7-11)24-15(17)18/h3-7,9,15H,2,8H2,1H3
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n/an/a 1.60n/an/an/an/an/an/a



Anadys Pharmaceuticals



Assay Description
Cells were split 2-3 times weekly between 1:3 and 1:4. For binding assays and membrane preparations the cell culture medium was removed, cells were w...


Bioorg Med Chem Lett 19: 451-8 (2009)


BindingDB Entry DOI: 10.7270/Q2TH8Q1D
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))
BDBM396889
PNG
(US9981950, Example 96)
Show SMILES CCc1nccn1Cc1cn(nn1)-c1ccc(Cl)c(OC(F)F)c1
Show InChI InChI=1S/C15H14ClF2N5O/c1-2-14-19-5-6-22(14)8-10-9-23(21-20-10)11-3-4-12(16)13(7-11)24-15(17)18/h3-7,9,15H,2,8H2,1H3
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n/an/a 1.60n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
Male Wistar rats (180 to 200 g) were killed by suffocation in a CO2 chamber for two minutes. Whole brains without cerebellum were removed and dissect...


Bioorg Med Chem Lett 18: 3168-72 (2008)


BindingDB Entry DOI: 10.7270/Q2JW8H7X
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))
BDBM396848
PNG
(US9981950, Example 55)
Show SMILES Cc1nccn1Cc1cn(nn1)-c1ccc(Cl)c(C)c1
Show InChI InChI=1S/C14H14ClN5/c1-10-7-13(3-4-14(10)15)20-9-12(17-18-20)8-19-6-5-16-11(19)2/h3-7,9H,8H2,1-2H3
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n/an/a 1.64n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
Male Wistar rats (180 to 200 g) were killed by suffocation in a CO2 chamber for two minutes. Whole brains without cerebellum were removed and dissect...


Bioorg Med Chem Lett 18: 3168-72 (2008)


BindingDB Entry DOI: 10.7270/Q2JW8H7X
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM396848
PNG
(US9981950, Example 55)
Show SMILES Cc1nccn1Cc1cn(nn1)-c1ccc(Cl)c(C)c1
Show InChI InChI=1S/C14H14ClN5/c1-10-7-13(3-4-14(10)15)20-9-12(17-18-20)8-19-6-5-16-11(19)2/h3-7,9H,8H2,1-2H3
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n/an/a 1.64n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
TBD


Bioorg Med Chem Lett 18: 3168-72 (2008)


BindingDB Entry DOI: 10.7270/Q2JW8H7X
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM396848
PNG
(US9981950, Example 55)
Show SMILES Cc1nccn1Cc1cn(nn1)-c1ccc(Cl)c(C)c1
Show InChI InChI=1S/C14H14ClN5/c1-10-7-13(3-4-14(10)15)20-9-12(17-18-20)8-19-6-5-16-11(19)2/h3-7,9H,8H2,1-2H3
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n/an/a 1.64n/an/an/an/an/an/a



Anadys Pharmaceuticals



Assay Description
Cells were split 2-3 times weekly between 1:3 and 1:4. For binding assays and membrane preparations the cell culture medium was removed, cells were w...


Bioorg Med Chem Lett 19: 451-8 (2009)


BindingDB Entry DOI: 10.7270/Q2TH8Q1D
More data for this
Ligand-Target Pair
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