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PubMed code 23509991

Compile data set for download or QSAR
Found 23 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))
BDBM50430824
PNG
(CHEMBL2335121)
Show SMILES CCOc1ccccc1-c1ccc(cc1)-c1nc2ccc(F)cc2c(C(O)=O)c1C
Show InChI InChI=1S/C25H20FNO3/c1-3-30-22-7-5-4-6-19(22)16-8-10-17(11-9-16)24-15(2)23(25(28)29)20-14-18(26)12-13-21(20)27-24/h4-14H,3H2,1-2H3,(H,28,29)
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n/an/a 1.70n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) by enzyme inhibition assay


J Med Chem 56: 3228-34 (2013)


Article DOI: 10.1021/jm301665y
BindingDB Entry DOI: 10.7270/Q2G1625N
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50209531
PNG
((R)-2-[3-cyano-2-(2'-ethoxy-biphenyl-4-yl)-6-fluor...)
Show SMILES CCOc1ccccc1-c1ccc(cc1)-c1nc2ccc(F)cc2c(N[C@H](C)C(O)=O)c1C#N
Show InChI InChI=1S/C27H22FN3O3/c1-3-34-24-7-5-4-6-20(24)17-8-10-18(11-9-17)25-22(15-29)26(30-16(2)27(32)33)21-14-19(28)12-13-23(21)31-25/h4-14,16H,3H2,1-2H3,(H,30,31)(H,32,33)/t16-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) by enzyme inhibition assay


J Med Chem 56: 3228-34 (2013)


Article DOI: 10.1021/jm301665y
BindingDB Entry DOI: 10.7270/Q2G1625N
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50365476
PNG
(CHEMBL1957361)
Show SMILES CCOc1ccccc1-c1ccc(cc1)-c1nc2ccncc2c(O)c1C#N
Show InChI InChI=1S/C23H17N3O2/c1-2-28-21-6-4-3-5-17(21)15-7-9-16(10-8-15)22-18(13-24)23(27)19-14-25-12-11-20(19)26-22/h3-12,14H,2H2,1H3,(H,26,27)
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n/an/a 12n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) by enzyme inhibition assay


J Med Chem 56: 3228-34 (2013)


Article DOI: 10.1021/jm301665y
BindingDB Entry DOI: 10.7270/Q2G1625N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50430823
PNG
(CHEMBL2335122)
Show SMILES CCOc1ccccc1-c1ccc(cc1)-c1nc2ccc(F)cc2c(C(N)=O)c1C
Show InChI InChI=1S/C25H21FN2O2/c1-3-30-22-7-5-4-6-19(22)16-8-10-17(11-9-16)24-15(2)23(25(27)29)20-14-18(26)12-13-21(20)28-24/h4-14H,3H2,1-2H3,(H2,27,29)
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n/an/a 438n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) by enzyme inhibition assay


J Med Chem 56: 3228-34 (2013)


Article DOI: 10.1021/jm301665y
BindingDB Entry DOI: 10.7270/Q2G1625N
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50430822
PNG
(CHEMBL2335123)
Show SMILES CCOc1ccccc1-c1ccc(cc1)-c1nc2ccc(F)cc2c(C(=O)NCCOCCN)c1C
Show InChI InChI=1S/C29H30FN3O3/c1-3-36-26-7-5-4-6-23(26)20-8-10-21(11-9-20)28-19(2)27(29(34)32-15-17-35-16-14-31)24-18-22(30)12-13-25(24)33-28/h4-13,18H,3,14-17,31H2,1-2H3,(H,32,34)
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n/an/a 991n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) by enzyme inhibition assay


J Med Chem 56: 3228-34 (2013)


Article DOI: 10.1021/jm301665y
BindingDB Entry DOI: 10.7270/Q2G1625N
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50097100
PNG
(2-Phenyl-quinoline-4-carboxylic acid | 2-phenylqui...)
Show SMILES OC(=O)c1cc(nc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C16H11NO2/c18-16(19)13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,(H,18,19)
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n/an/an/a 1.27E+5n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) after 15 mins by SPR inhibition in solution assay


J Med Chem 56: 3228-34 (2013)


Article DOI: 10.1021/jm301665y
BindingDB Entry DOI: 10.7270/Q2G1625N
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50430812
PNG
(CHEMBL2335130)
Show SMILES Nc1ccc2nc(cc(O)c2c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H11ClN2O/c16-10-3-1-9(2-4-10)14-8-15(19)12-7-11(17)5-6-13(12)18-14/h1-8H,17H2,(H,18,19)
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n/an/an/a 1.90E+4n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) after 15 mins by SPR inhibition in solution assay


J Med Chem 56: 3228-34 (2013)


Article DOI: 10.1021/jm301665y
BindingDB Entry DOI: 10.7270/Q2G1625N
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50430813
PNG
(CHEMBL1403108)
Show SMILES CC(=O)Nc1ccc(cc1)-c1cc(C(O)=O)c2ccccc2n1
Show InChI InChI=1S/C18H14N2O3/c1-11(21)19-13-8-6-12(7-9-13)17-10-15(18(22)23)14-4-2-3-5-16(14)20-17/h2-10H,1H3,(H,19,21)(H,22,23)
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n/an/an/a 8.90E+4n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) after 15 mins by SPR inhibition in solution assay


J Med Chem 56: 3228-34 (2013)


Article DOI: 10.1021/jm301665y
BindingDB Entry DOI: 10.7270/Q2G1625N
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50430817
PNG
(CHEMBL1318982)
Show SMILES Cc1c(nc2ccccc2c1C(O)=O)-c1ccccc1
Show InChI InChI=1S/C17H13NO2/c1-11-15(17(19)20)13-9-5-6-10-14(13)18-16(11)12-7-3-2-4-8-12/h2-10H,1H3,(H,19,20)
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n/an/an/a 2.90E+4n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) after 15 mins by SPR inhibition in solution assay


J Med Chem 56: 3228-34 (2013)


Article DOI: 10.1021/jm301665y
BindingDB Entry DOI: 10.7270/Q2G1625N
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50201927
PNG
(3-hydroxy-2-phenylquinoline-4-carboxylic acid | CH...)
Show SMILES OC(=O)c1c(O)c(nc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C16H11NO3/c18-15-13(16(19)20)11-8-4-5-9-12(11)17-14(15)10-6-2-1-3-7-10/h1-9,18H,(H,19,20)
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n/an/an/a 1.50E+4n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) after 15 mins by SPR inhibition in solution assay


J Med Chem 56: 3228-34 (2013)


Article DOI: 10.1021/jm301665y
BindingDB Entry DOI: 10.7270/Q2G1625N
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50430808
PNG
(CHEMBL2335133)
Show SMILES Cc1nc2ccccc2c(C(O)=O)c1C
Show InChI InChI=1S/C12H11NO2/c1-7-8(2)13-10-6-4-3-5-9(10)11(7)12(14)15/h3-6H,1-2H3,(H,14,15)
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n/an/an/a 5.05E+5n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) after 15 mins by SPR inhibition in solution assay


J Med Chem 56: 3228-34 (2013)


Article DOI: 10.1021/jm301665y
BindingDB Entry DOI: 10.7270/Q2G1625N
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50430818
PNG
(CHEMBL1537307)
Show SMILES CC(=O)Nc1ccc(cc1)-c1cc(C(O)=O)c2ccc(C)cc2n1
Show InChI InChI=1S/C19H16N2O3/c1-11-3-8-15-16(19(23)24)10-17(21-18(15)9-11)13-4-6-14(7-5-13)20-12(2)22/h3-10H,1-2H3,(H,20,22)(H,23,24)
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n/an/an/a 7.60E+3n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) after 15 mins by SPR inhibition in solution assay


J Med Chem 56: 3228-34 (2013)


Article DOI: 10.1021/jm301665y
BindingDB Entry DOI: 10.7270/Q2G1625N
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50430819
PNG
(CHEMBL2335126)
Show SMILES CC(C)c1ccc(cc1)-c1nc2ccccc2c(C(O)=O)c1C
Show InChI InChI=1S/C20H19NO2/c1-12(2)14-8-10-15(11-9-14)19-13(3)18(20(22)23)16-6-4-5-7-17(16)21-19/h4-12H,1-3H3,(H,22,23)
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n/an/an/a 2.80E+3n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) after 15 mins by SPR inhibition in solution assay


J Med Chem 56: 3228-34 (2013)


Article DOI: 10.1021/jm301665y
BindingDB Entry DOI: 10.7270/Q2G1625N
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50430815
PNG
(CHEMBL2335128)
Show SMILES OC(=O)c1c(O)c(nc2ccccc12)-c1c[nH]c2ccccc12
Show InChI InChI=1S/C18H12N2O3/c21-17-15(18(22)23)11-6-2-4-8-14(11)20-16(17)12-9-19-13-7-3-1-5-10(12)13/h1-9,19,21H,(H,22,23)
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n/an/an/a 1.50E+4n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) after 15 mins by SPR inhibition in solution assay


J Med Chem 56: 3228-34 (2013)


Article DOI: 10.1021/jm301665y
BindingDB Entry DOI: 10.7270/Q2G1625N
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50430820
PNG
(CHEMBL2335125)
Show SMILES COc1cccc2c(cc(nc12)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C17H13NO3/c1-21-15-9-5-8-12-13(17(19)20)10-14(18-16(12)15)11-6-3-2-4-7-11/h2-10H,1H3,(H,19,20)
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n/an/an/a 140n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) after 15 mins by SPR inhibition in solution assay


J Med Chem 56: 3228-34 (2013)


Article DOI: 10.1021/jm301665y
BindingDB Entry DOI: 10.7270/Q2G1625N
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50430821
PNG
(CHEMBL2335124)
Show SMILES CCCOc1ccc(cc1)-c1cc(C(O)=O)c2ccccc2n1
Show InChI InChI=1S/C19H17NO3/c1-2-11-23-14-9-7-13(8-10-14)18-12-16(19(21)22)15-5-3-4-6-17(15)20-18/h3-10,12H,2,11H2,1H3,(H,21,22)
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n/an/an/a 540n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) after 15 mins by SPR inhibition in solution assay


J Med Chem 56: 3228-34 (2013)


Article DOI: 10.1021/jm301665y
BindingDB Entry DOI: 10.7270/Q2G1625N
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50209531
PNG
((R)-2-[3-cyano-2-(2'-ethoxy-biphenyl-4-yl)-6-fluor...)
Show SMILES CCOc1ccccc1-c1ccc(cc1)-c1nc2ccc(F)cc2c(N[C@H](C)C(O)=O)c1C#N
Show InChI InChI=1S/C27H22FN3O3/c1-3-34-24-7-5-4-6-20(24)17-8-10-18(11-9-17)25-22(15-29)26(30-16(2)27(32)33)21-14-19(28)12-13-23(21)31-25/h4-14,16H,3H2,1-2H3,(H,30,31)(H,32,33)/t16-/m1/s1
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n/an/an/a 40n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) after 15 mins by SPR inhibition in solution assay


J Med Chem 56: 3228-34 (2013)


Article DOI: 10.1021/jm301665y
BindingDB Entry DOI: 10.7270/Q2G1625N
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50430811
PNG
(CHEMBL2335131)
Show SMILES CCC(=O)Nc1ccc2nc(cc(O)c2c1)-c1ccccc1
Show InChI InChI=1S/C18H16N2O2/c1-2-18(22)19-13-8-9-15-14(10-13)17(21)11-16(20-15)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,19,22)(H,20,21)
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n/an/an/a 2.50E+4n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) after 15 mins by SPR inhibition in solution assay


J Med Chem 56: 3228-34 (2013)


Article DOI: 10.1021/jm301665y
BindingDB Entry DOI: 10.7270/Q2G1625N
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50430816
PNG
(CHEMBL2335127)
Show SMILES Cc1cc2ccccc2nc1-c1ccccc1
Show InChI InChI=1S/C16H13N/c1-12-11-14-9-5-6-10-15(14)17-16(12)13-7-3-2-4-8-13/h2-11H,1H3
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n/an/an/a 4.24E+5n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) after 15 mins by SPR inhibition in solution assay


J Med Chem 56: 3228-34 (2013)


Article DOI: 10.1021/jm301665y
BindingDB Entry DOI: 10.7270/Q2G1625N
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50430810
PNG
(CHEMBL1312099)
Show SMILES Oc1cc(nc2ccccc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H10ClNO/c16-11-7-5-10(6-8-11)14-9-15(18)12-3-1-2-4-13(12)17-14/h1-9H,(H,17,18)
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n/an/an/a 5.00E+4n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) after 15 mins by SPR inhibition in solution assay


J Med Chem 56: 3228-34 (2013)


Article DOI: 10.1021/jm301665y
BindingDB Entry DOI: 10.7270/Q2G1625N
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50430825
PNG
(CHEMBL2335134)
Show SMILES CN(C)Cc1c(O)c2cc(Cl)ccc2nc1-c1ccccc1
Show InChI InChI=1S/C18H17ClN2O/c1-21(2)11-15-17(12-6-4-3-5-7-12)20-16-9-8-13(19)10-14(16)18(15)22/h3-10H,11H2,1-2H3,(H,20,22)
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n/an/an/a 1.02E+5n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) after 15 mins by SPR inhibition in solution assay


J Med Chem 56: 3228-34 (2013)


Article DOI: 10.1021/jm301665y
BindingDB Entry DOI: 10.7270/Q2G1625N
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50430809
PNG
(CHEMBL2335132)
Show SMILES Oc1cc(nc2ccccc12)-c1ccc2OCOc2c1
Show InChI InChI=1S/C16H11NO3/c18-14-8-13(17-12-4-2-1-3-11(12)14)10-5-6-15-16(7-10)20-9-19-15/h1-8H,9H2,(H,17,18)
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n/an/an/a 1.20E+4n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) after 15 mins by SPR inhibition in solution assay


J Med Chem 56: 3228-34 (2013)


Article DOI: 10.1021/jm301665y
BindingDB Entry DOI: 10.7270/Q2G1625N
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50430814
PNG
(CHEMBL2335129)
Show SMILES NC(=O)CNc1nc(nc2ccccc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C16H13ClN4O/c17-11-7-5-10(6-8-11)15-20-13-4-2-1-3-12(13)16(21-15)19-9-14(18)22/h1-8H,9H2,(H2,18,22)(H,19,20,21)
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n/an/an/a 4.90E+4n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) after 15 mins by SPR inhibition in solution assay


J Med Chem 56: 3228-34 (2013)


Article DOI: 10.1021/jm301665y
BindingDB Entry DOI: 10.7270/Q2G1625N
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%