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Patent code US8957077

Compile Data Set for Download or QSAR
Found 14 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM147136
PNG
(US8957077, M-3)
Show SMILES COc1ccc(nc1)[C@H]1C[C@@H]1COc1cc(NCc2nnc(C)s2)n2nccc2n1 |r|
Show InChI InChI=1S/C20H21N7O2S/c1-12-25-26-20(30-12)10-22-18-8-19(24-17-5-6-23-27(17)18)29-11-13-7-15(13)16-4-3-14(28-2)9-21-16/h3-6,8-9,13,15,22H,7,10-11H2,1-2H3/t13-,15+/m1/s1
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US Patent
 0.0120n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...

US Patent US8957077 (2015)


BindingDB Entry DOI: 10.7270/Q29G5KHW
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM147143
PNG
(US8957077, 1-18)
Show SMILES Cc1nnc(CNc2c(F)c(OC[C@H]3C[C@@H]3c3ccccn3)nc3ccnn23)s1 |r|
Show InChI InChI=1S/C19H18FN7OS/c1-11-25-26-16(29-11)9-22-18-17(20)19(24-15-5-7-23-27(15)18)28-10-12-8-13(12)14-4-2-3-6-21-14/h2-7,12-13,22H,8-10H2,1H3/t12-,13+/m1/s1
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 0.0800n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...

US Patent US8957077 (2015)


BindingDB Entry DOI: 10.7270/Q29G5KHW
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM147138
PNG
(US8957077, 1-4)
Show SMILES Cc1ncc(CNc2cc(OC[C@H]3C[C@@H]3c3ccccn3)nc3ccnn23)s1 |r|
Show InChI InChI=1S/C20H20N6OS/c1-13-22-10-15(28-13)11-23-19-9-20(25-18-5-7-24-26(18)19)27-12-14-8-16(14)17-4-2-3-6-21-17/h2-7,9-10,14,16,23H,8,11-12H2,1H3/t14-,16+/m1/s1
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 0.110n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...

US Patent US8957077 (2015)


BindingDB Entry DOI: 10.7270/Q29G5KHW
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM147142
PNG
(US8957077, 1-15)
Show SMILES Cc1nc(C)c(CNc2cc(CCC#Cc3ccc4ccccc4n3)nc3ccnn23)s1
Show InChI InChI=1S/C25H22N6S/c1-17-23(32-18(2)28-17)16-26-25-15-21(30-24-13-14-27-31(24)25)9-5-4-8-20-12-11-19-7-3-6-10-22(19)29-20/h3,6-7,10-15,26H,5,9,16H2,1-2H3
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 0.140n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...

US Patent US8957077 (2015)


BindingDB Entry DOI: 10.7270/Q29G5KHW
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM147146
PNG
(US8957077, 1-23)
Show SMILES Cc1nc(C)c(CNc2cc(nc3ccnn23)C(=O)NC[C@H]2C[C@@H]2c2ccc3ccccc3n2)s1 |r|
Show InChI InChI=1S/C26H25N7OS/c1-15-23(35-16(2)30-15)14-27-25-12-22(32-24-9-10-29-33(24)25)26(34)28-13-18-11-19(18)21-8-7-17-5-3-4-6-20(17)31-21/h3-10,12,18-19,27H,11,13-14H2,1-2H3,(H,28,34)/t18-,19+/m1/s1
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 0.180n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...

US Patent US8957077 (2015)


BindingDB Entry DOI: 10.7270/Q29G5KHW
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM147135
PNG
(US8957077, L-4)
Show SMILES C(Nc1cc(OC[C@H]2C[C@@H]2c2ccccn2)nc2ccnn12)c1cn[nH]c1 |r|
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 0.240n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...

US Patent US8957077 (2015)


BindingDB Entry DOI: 10.7270/Q29G5KHW
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM147134
PNG
(US8957077, J-5)
Show SMILES Cn1cc(CNc2cc(OC[C@H]3C[C@@H]3c3ccccn3)nc3ccnn23)cn1 |r|
Show InChI InChI=1S/C20H21N7O/c1-26-12-14(11-24-26)10-22-19-9-20(25-18-5-7-23-27(18)19)28-13-15-8-16(15)17-4-2-3-6-21-17/h2-7,9,11-12,15-16,22H,8,10,13H2,1H3/t15-,16+/m1/s1
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 0.320n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...

US Patent US8957077 (2015)


BindingDB Entry DOI: 10.7270/Q29G5KHW
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM147140
PNG
(US8957077, 1-10)
Show SMILES COc1ccc(CCCCc2cc(NCc3sc(C)nc3C)n3nccc3n2)nc1
Show InChI InChI=1S/C22H26N6OS/c1-15-20(30-16(2)26-15)14-24-22-12-18(27-21-10-11-25-28(21)22)7-5-4-6-17-8-9-19(29-3)13-23-17/h8-13,24H,4-7,14H2,1-3H3
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 0.370n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...

US Patent US8957077 (2015)


BindingDB Entry DOI: 10.7270/Q29G5KHW
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM147147
PNG
(US8957077, 1-25)
Show SMILES Cc1nc(C)c(CNc2cc(nc3ccnn23)C(=O)NCCc2ccccn2)s1
Show InChI InChI=1S/C20H21N7OS/c1-13-17(29-14(2)25-13)12-23-19-11-16(26-18-7-10-24-27(18)19)20(28)22-9-6-15-5-3-4-8-21-15/h3-5,7-8,10-11,23H,6,9,12H2,1-2H3,(H,22,28)
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 1.10n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...

US Patent US8957077 (2015)


BindingDB Entry DOI: 10.7270/Q29G5KHW
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM147137
PNG
(US8957077, 1-3)
Show SMILES COc1ccc(nc1)[C@H]1C[C@@H]1COc1cc(NCc2oc(C)nc2C)n2nccc2n1 |r|
Show InChI InChI=1S/C22H24N6O3/c1-13-19(31-14(2)26-13)11-24-21-9-22(27-20-6-7-25-28(20)21)30-12-15-8-17(15)18-5-4-16(29-3)10-23-18/h4-7,9-10,15,17,24H,8,11-12H2,1-3H3/t15-,17+/m1/s1
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US Patent
 1.30n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...

US Patent US8957077 (2015)


BindingDB Entry DOI: 10.7270/Q29G5KHW
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM147144
PNG
(US8957077, 1-20)
Show SMILES Cc1c(OC[C@H]2C[C@@H]2c2ccccn2)nc2ccnn2c1NCc1cnn(C)c1 |r|
Show InChI InChI=1S/C21H23N7O/c1-14-20(23-10-15-11-25-27(2)12-15)28-19(6-8-24-28)26-21(14)29-13-16-9-17(16)18-5-3-4-7-22-18/h3-8,11-12,16-17,23H,9-10,13H2,1-2H3/t16-,17+/m1/s1
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 2.52n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...

US Patent US8957077 (2015)


BindingDB Entry DOI: 10.7270/Q29G5KHW
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM147139
PNG
(US8957077, 1-9)
Show SMILES Cc1nc(C)c(CNc2cc(nc3ccnn23)C2CC2)s1
Show InChI InChI=1S/C15H17N5S/c1-9-13(21-10(2)18-9)8-16-15-7-12(11-3-4-11)19-14-5-6-17-20(14)15/h5-7,11,16H,3-4,8H2,1-2H3
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 9.20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...

US Patent US8957077 (2015)


BindingDB Entry DOI: 10.7270/Q29G5KHW
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM147145
PNG
(US8957077, 1-22)
Show SMILES Cc1ccc(nc1)[C@H]1C[C@@H]1COc1cc(Oc2ccc(C)nc2)n2nccc2n1 |r|
Show InChI InChI=1S/C22H21N5O2/c1-14-3-6-19(24-11-14)18-9-16(18)13-28-21-10-22(27-20(26-21)7-8-25-27)29-17-5-4-15(2)23-12-17/h3-8,10-12,16,18H,9,13H2,1-2H3/t16-,18+/m1/s1
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 20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...

US Patent US8957077 (2015)


BindingDB Entry DOI: 10.7270/Q29G5KHW
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM147141
PNG
(US8957077, 1-13)
Show SMILES CC(C[C@@H]1C[C@H]1c1ccccn1)c1cc(NCc2sc(C)nc2C)n2nccc2n1 |r|
Show InChI InChI=1S/C23H26N6S/c1-14(10-17-11-18(17)19-6-4-5-8-24-19)20-12-23(29-22(28-20)7-9-26-29)25-13-21-15(2)27-16(3)30-21/h4-9,12,14,17-18,25H,10-11,13H2,1-3H3/t14?,17-,18-/m1/s1
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 76.9n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...

US Patent US8957077 (2015)


BindingDB Entry DOI: 10.7270/Q29G5KHW
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%