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Compile Data Set for Download or QSAR

Found 110 hits with Last Name = 'kleiman' and Initial = 'rj'   
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
Phosphodiesterase 2A


(Rattus norvegicus)
BDBM107767
PNG
(US8598155, 2)
Show SMILES Cc1nc(-c2cnn(C)c2-c2ccc(cn2)C(F)(F)F)c2c(ncnn12)N1CCC1
Show InChI InChI=1S/C19H17F3N8/c1-11-27-15(17-18(29-6-3-7-29)24-10-26-30(11)17)13-9-25-28(2)16(13)14-5-4-12(8-23-14)19(20,21)22/h4-5,8-10H,3,6-7H2,1-2H3
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4.20n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1001-1018 (2018)

More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50398789
PNG
(CHEMBL2180073)
Show SMILES C[C@@H](N1CC(C1)Oc1ccccc1)c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1 |r|
Show InChI InChI=1S/C21H25N5O3/c1-14(25-12-17(13-25)29-16-5-3-2-4-6-16)19-23-20-18(21(27)24-19)11-22-26(20)15-7-9-28-10-8-15/h2-6,11,14-15,17H,7-10,12-13H2,1H3,(H,23,24,27)/t14-/m1/s1
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293n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DAT


J Med Chem 55: 9055-68 (2012)


Article DOI: 10.1021/jm3009635
BindingDB Entry DOI: 10.7270/Q2CR5VHK
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50398807
PNG
(CHEMBL2180074)
Show SMILES CC(N1CC(C1)Oc1ccc(F)cc1)c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1
Show InChI InChI=1S/C21H24FN5O3/c1-13(26-11-17(12-26)30-16-4-2-14(22)3-5-16)19-24-20-18(21(28)25-19)10-23-27(20)15-6-8-29-9-7-15/h2-5,10,13,15,17H,6-9,11-12H2,1H3,(H,24,25,28)
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1.20E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DAT


J Med Chem 55: 9055-68 (2012)


Article DOI: 10.1021/jm3009635
BindingDB Entry DOI: 10.7270/Q2CR5VHK
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50398800
PNG
(CHEMBL2180069)
Show SMILES C[C@@H](N1CC(C1)Oc1ncccn1)c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1 |r|
Show InChI InChI=1S/C19H23N7O3/c1-12(25-10-14(11-25)29-19-20-5-2-6-21-19)16-23-17-15(18(27)24-16)9-22-26(17)13-3-7-28-8-4-13/h2,5-6,9,12-14H,3-4,7-8,10-11H2,1H3,(H,23,24,27)/t12-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DAT


J Med Chem 55: 9055-68 (2012)


Article DOI: 10.1021/jm3009635
BindingDB Entry DOI: 10.7270/Q2CR5VHK
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50398804
PNG
(CHEMBL2177497)
Show SMILES CC(N1CC(C1)Oc1ccc(cc1)C#N)c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1
Show InChI InChI=1S/C22H24N6O3/c1-14(27-12-18(13-27)31-17-4-2-15(10-23)3-5-17)20-25-21-19(22(29)26-20)11-24-28(21)16-6-8-30-9-7-16/h2-5,11,14,16,18H,6-9,12-13H2,1H3,(H,25,26,29)
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>1.00E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DAT


J Med Chem 55: 9055-68 (2012)


Article DOI: 10.1021/jm3009635
BindingDB Entry DOI: 10.7270/Q2CR5VHK
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50088373
PNG
(CHEBI:46295 | VARDENAFIL | Vardenafil | cid_110634)
Show SMILES CCCc1nc(C)c2n1[nH]c(nc2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC)CC1
Show InChI InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)
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n/an/a 0.170n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1001-1018 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM107776
PNG
(US8598155, 13)
Show SMILES Cc1nc(-c2cnn(C)c2-c2ccc(cc2)C(F)(F)F)c2c(ncnn12)N1CCC1
Show InChI InChI=1S/C20H18F3N7/c1-12-27-16(18-19(29-8-3-9-29)24-11-26-30(12)18)15-10-25-28(2)17(15)13-4-6-14(7-5-13)20(21,22)23/h4-7,10-11H,3,8-9H2,1-2H3
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n/an/a 0.300n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1001-1018 (2018)

More data for this
Ligand-Target Pair
Phosphodiesterase 1C (PDE1C)


(Homo sapiens (Human))
BDBM50300099
PNG
(6-benzyl-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4...)
Show SMILES O=c1[nH]c(Cc2ccccc2)nc2n(ncc12)C1CCCC1
Show InChI InChI=1S/C17H18N4O/c22-17-14-11-18-21(13-8-4-5-9-13)16(14)19-15(20-17)10-12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10H2,(H,19,20,22)
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n/an/a 0.400n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE1C expressed in Sf9 cells using [3H]cAMP as substrate after 30 mins by scintillation proximity assay


J Med Chem 55: 9045-54 (2012)


Article DOI: 10.1021/jm3007799
BindingDB Entry DOI: 10.7270/Q24J0G79
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50166893
PNG
(2-(3,4-Dimethoxy-benzyl)-7-[(R)-1-((R)-1-hydroxy-e...)
Show SMILES COc1ccc(Cc2nn3c(nc(C)c3c(=O)[nH]2)[C@@H](CCCc2ccccc2)[C@@H](C)O)cc1OC
Show InChI InChI=1S/C27H32N4O4/c1-17-25-27(33)29-24(16-20-13-14-22(34-3)23(15-20)35-4)30-31(25)26(28-17)21(18(2)32)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,18,21,32H,8,11-12,16H2,1-4H3,(H,29,30,33)/t18-,21+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 5673-5698 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00397
BindingDB Entry DOI: 10.7270/Q2VX0JNT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM50300099
PNG
(6-benzyl-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4...)
Show SMILES O=c1[nH]c(Cc2ccccc2)nc2n(ncc12)C1CCCC1
Show InChI InChI=1S/C17H18N4O/c22-17-14-11-18-21(13-8-4-5-9-13)16(14)19-15(20-17)10-12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10H2,(H,19,20,22)
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n/an/a 0.800n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE9A expressed in Sf9 cells using [3H]cGMP as substrate after 30 mins by scintillation proximity assay


J Med Chem 55: 9045-54 (2012)


Article DOI: 10.1021/jm3007799
BindingDB Entry DOI: 10.7270/Q24J0G79
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM50397844
PNG
(CHEMBL2179099)
Show SMILES C[C@@H]1CN(Cc2ccc(F)cc2)C[C@H]1c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1 |r|
Show InChI InChI=1S/C22H26FN5O2/c1-14-11-27(12-15-2-4-16(23)5-3-15)13-19(14)20-25-21-18(22(29)26-20)10-24-28(21)17-6-8-30-9-7-17/h2-5,10,14,17,19H,6-9,11-13H2,1H3,(H,25,26,29)/t14-,19-/m1/s1
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n/an/a 0.900n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE9A expressed in Sf9 cells using [3H]cGMP as substrate after 30 mins by scintillation proximity assay


J Med Chem 55: 9045-54 (2012)


Article DOI: 10.1021/jm3007799
BindingDB Entry DOI: 10.7270/Q24J0G79
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM50397850
PNG
(CHEMBL2179093)
Show SMILES O=c1[nH]c(Cc2ccccc2)nc2n(ncc12)C1CCOCC1
Show InChI InChI=1S/C17H18N4O2/c22-17-14-11-18-21(13-6-8-23-9-7-13)16(14)19-15(20-17)10-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H,19,20,22)
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n/an/a 1n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE9A expressed in Sf9 cells using [3H]cGMP as substrate after 30 mins by scintillation proximity assay


J Med Chem 55: 9045-54 (2012)


Article DOI: 10.1021/jm3007799
BindingDB Entry DOI: 10.7270/Q24J0G79
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM50397845
PNG
(CHEMBL2177125)
Show SMILES C[C@@H]1CN(Cc2cccc(F)c2)C[C@H]1c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1 |r|
Show InChI InChI=1S/C22H26FN5O2/c1-14-11-27(12-15-3-2-4-16(23)9-15)13-19(14)20-25-21-18(22(29)26-20)10-24-28(21)17-5-7-30-8-6-17/h2-4,9-10,14,17,19H,5-8,11-13H2,1H3,(H,25,26,29)/t14-,19-/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE9A expressed in Sf9 cells using [3H]cGMP as substrate after 30 mins by scintillation proximity assay


J Med Chem 55: 9045-54 (2012)


Article DOI: 10.1021/jm3007799
BindingDB Entry DOI: 10.7270/Q24J0G79
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50247533
PNG
(CHEMBL4080109)
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n/an/a 1.30n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1001-1018 (2018)

More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM107767
PNG
(US8598155, 2)
Show SMILES Cc1nc(-c2cnn(C)c2-c2ccc(cn2)C(F)(F)F)c2c(ncnn12)N1CCC1
Show InChI InChI=1S/C19H17F3N8/c1-11-27-15(17-18(29-6-3-7-29)24-10-26-30(11)17)13-9-25-28(2)16(13)14-5-4-12(8-23-14)19(20,21)22/h4-5,8-10H,3,6-7H2,1-2H3
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n/an/a 1.60n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1001-1018 (2018)

More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM9049
PNG
(US8829010, 35 | US8829010, 55)
Show SMILES Cn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C20H18F3N7/c1-28-17(12-4-6-13(7-5-12)20(21,22)23)14(10-26-28)16-15-18(29(2)27-16)24-11-25-19(15)30-8-3-9-30/h4-7,10-11H,3,8-9H2,1-2H3
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n/an/a 1.60n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1001-1018 (2018)

More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM9049
PNG
(US8829010, 35 | US8829010, 55)
Show SMILES Cn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C20H18F3N7/c1-28-17(12-4-6-13(7-5-12)20(21,22)23)14(10-26-28)16-15-18(29(2)27-16)24-11-25-19(15)30-8-3-9-30/h4-7,10-11H,3,8-9H2,1-2H3
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n/an/a 1.60n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 5673-5698 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00397
BindingDB Entry DOI: 10.7270/Q2VX0JNT
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM50397848
PNG
(CHEMBL2179096)
Show SMILES CC[C@@H]1CN(Cc2ccccc2)C[C@H]1c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1 |r|
Show InChI InChI=1S/C23H29N5O2/c1-2-17-14-27(13-16-6-4-3-5-7-16)15-20(17)21-25-22-19(23(29)26-21)12-24-28(22)18-8-10-30-11-9-18/h3-7,12,17-18,20H,2,8-11,13-15H2,1H3,(H,25,26,29)/t17-,20-/m1/s1
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n/an/a 1.70n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE9A expressed in Sf9 cells using [3H]cGMP as substrate after 30 mins by scintillation proximity assay


J Med Chem 55: 9045-54 (2012)


Article DOI: 10.1021/jm3007799
BindingDB Entry DOI: 10.7270/Q24J0G79
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM130958
PNG
(US8829010, 9)
Show SMILES CCc1ccc(cc1)-c1c(cnn1C)-c1nn(C)c2ncnc(N3CCC3)c12
Show InChI InChI=1S/C21H23N7/c1-4-14-6-8-15(9-7-14)19-16(12-24-26(19)2)18-17-20(27(3)25-18)22-13-23-21(17)28-10-5-11-28/h6-9,12-13H,4-5,10-11H2,1-3H3
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n/an/a 2n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 5673-5698 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00397
BindingDB Entry DOI: 10.7270/Q2VX0JNT
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM50397843
PNG
(CHEMBL2179100)
Show SMILES COc1ccc(CN2C[C@@H](C)[C@@H](C2)c2nc3n(ncc3c(=O)[nH]2)C2CCOCC2)cc1 |r|
Show InChI InChI=1S/C23H29N5O3/c1-15-12-27(13-16-3-5-18(30-2)6-4-16)14-20(15)21-25-22-19(23(29)26-21)11-24-28(22)17-7-9-31-10-8-17/h3-6,11,15,17,20H,7-10,12-14H2,1-2H3,(H,25,26,29)/t15-,20-/m1/s1
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n/an/a 3.40n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE9A expressed in Sf9 cells using [3H]cGMP as substrate after 30 mins by scintillation proximity assay


J Med Chem 55: 9045-54 (2012)


Article DOI: 10.1021/jm3007799
BindingDB Entry DOI: 10.7270/Q24J0G79
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM130982
PNG
(US8829010, 33)
Show SMILES Cn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ccc(cc1)C1CC1
Show InChI InChI=1S/C22H23N7/c1-27-20(16-8-6-15(7-9-16)14-4-5-14)17(12-25-27)19-18-21(28(2)26-19)23-13-24-22(18)29-10-3-11-29/h6-9,12-14H,3-5,10-11H2,1-2H3
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n/an/a 3.40n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 5673-5698 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00397
BindingDB Entry DOI: 10.7270/Q2VX0JNT
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM130966
PNG
(US8829010, 17)
Show SMILES CCc1ccc(cc1)-c1c(cnn1C)-c1nn(C)c2ncnc(N3CC(C3)NC(=O)OC)c12
Show InChI InChI=1S/C23H26N8O2/c1-5-14-6-8-15(9-7-14)20-17(10-26-29(20)2)19-18-21(30(3)28-19)24-13-25-22(18)31-11-16(12-31)27-23(32)33-4/h6-10,13,16H,5,11-12H2,1-4H3,(H,27,32)
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n/an/a 3.60n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
The inhibition activity of 5-HT1A at 1 uM


J Med Chem 60: 5673-5698 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00397
BindingDB Entry DOI: 10.7270/Q2VX0JNT
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM50397841
PNG
(CHEMBL2179102)
Show SMILES C[C@@H]1CN(Cc2ccc(C)nc2)C[C@H]1c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1 |r|
Show InChI InChI=1S/C22H28N6O2/c1-14-11-27(12-16-4-3-15(2)23-9-16)13-19(14)20-25-21-18(22(29)26-20)10-24-28(21)17-5-7-30-8-6-17/h3-4,9-10,14,17,19H,5-8,11-13H2,1-2H3,(H,25,26,29)/t14-,19-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE9A expressed in Sf9 cells using [3H]cGMP as substrate after 30 mins by scintillation proximity assay


J Med Chem 55: 9045-54 (2012)


Article DOI: 10.1021/jm3007799
BindingDB Entry DOI: 10.7270/Q24J0G79
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM50397846
PNG
(CHEMBL2179098)
Show SMILES C[C@@H]1CN(Cc2ccccc2F)C[C@H]1c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1 |r|
Show InChI InChI=1S/C22H26FN5O2/c1-14-11-27(12-15-4-2-3-5-19(15)23)13-18(14)20-25-21-17(22(29)26-20)10-24-28(21)16-6-8-30-9-7-16/h2-5,10,14,16,18H,6-9,11-13H2,1H3,(H,25,26,29)/t14-,18-/m1/s1
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n/an/a 4.60n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE9A expressed in Sf9 cells using [3H]cGMP as substrate after 30 mins by scintillation proximity assay


J Med Chem 55: 9045-54 (2012)


Article DOI: 10.1021/jm3007799
BindingDB Entry DOI: 10.7270/Q24J0G79
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM50397839
PNG
(CHEMBL2179104)
Show SMILES C[C@@H]1CN(Cc2cnc(C)nc2)C[C@H]1c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1 |r|
Show InChI InChI=1S/C21H27N7O2/c1-13-10-27(11-15-7-22-14(2)23-8-15)12-18(13)19-25-20-17(21(29)26-19)9-24-28(20)16-3-5-30-6-4-16/h7-9,13,16,18H,3-6,10-12H2,1-2H3,(H,25,26,29)/t13-,18-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE9A expressed in Sf9 cells using [3H]cGMP as substrate after 30 mins by scintillation proximity assay


J Med Chem 55: 9045-54 (2012)


Article DOI: 10.1021/jm3007799
BindingDB Entry DOI: 10.7270/Q24J0G79
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50166893
PNG
(2-(3,4-Dimethoxy-benzyl)-7-[(R)-1-((R)-1-hydroxy-e...)
Show SMILES COc1ccc(Cc2nn3c(nc(C)c3c(=O)[nH]2)[C@@H](CCCc2ccccc2)[C@@H](C)O)cc1OC
Show InChI InChI=1S/C27H32N4O4/c1-17-25-27(33)29-24(16-20-13-14-22(34-3)23(15-20)35-4)30-31(25)26(28-17)21(18(2)32)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,18,21,32H,8,11-12,16H2,1-4H3,(H,29,30,33)/t18-,21+/m1/s1
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n/an/a 4.70n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 5673-5698 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00397
BindingDB Entry DOI: 10.7270/Q2VX0JNT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM50397851
PNG
(CHEMBL2179094)
Show SMILES C[C@@H]1CN(Cc2ccccc2)C[C@H]1c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1 |r|
Show InChI InChI=1S/C22H27N5O2/c1-15-12-26(13-16-5-3-2-4-6-16)14-19(15)20-24-21-18(22(28)25-20)11-23-27(21)17-7-9-29-10-8-17/h2-6,11,15,17,19H,7-10,12-14H2,1H3,(H,24,25,28)/t15-,19-/m1/s1
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n/an/a 4.90n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE9A expressed in Sf9 cells using [3H]cGMP as substrate after 30 mins by scintillation proximity assay


J Med Chem 55: 9045-54 (2012)


Article DOI: 10.1021/jm3007799
BindingDB Entry DOI: 10.7270/Q24J0G79
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM130956
PNG
(US8829010, 7)
Show SMILES CCc1ccc(cc1)-c1c(cnn1C)-c1nn(C)c2ncnc(N3CC[C@H](C3)N(C)C)c12 |r|
Show InChI InChI=1S/C24H30N8/c1-6-16-7-9-17(10-8-16)22-19(13-27-30(22)4)21-20-23(31(5)28-21)25-15-26-24(20)32-12-11-18(14-32)29(2)3/h7-10,13,15,18H,6,11-12,14H2,1-5H3/t18-/m1/s1
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n/an/a 4.90n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 5673-5698 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00397
BindingDB Entry DOI: 10.7270/Q2VX0JNT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM130989
PNG
(US8829010, 40)
Show SMILES CCc1ccc(cc1)-c1c(cnn1C)-c1nn(C)c2ncnc(N3CC(C3)OC)c12
Show InChI InChI=1S/C22H25N7O/c1-5-14-6-8-15(9-7-14)20-17(10-25-27(20)2)19-18-21(28(3)26-19)23-13-24-22(18)29-11-16(12-29)30-4/h6-10,13,16H,5,11-12H2,1-4H3
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n/an/a 5.80n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 5673-5698 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00397
BindingDB Entry DOI: 10.7270/Q2VX0JNT
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM50397842
PNG
(CHEMBL2179101)
Show SMILES C[C@@H]1CN(Cc2ccccn2)C[C@H]1c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1 |r|
Show InChI InChI=1S/C21H26N6O2/c1-14-11-26(12-15-4-2-3-7-22-15)13-18(14)19-24-20-17(21(28)25-19)10-23-27(20)16-5-8-29-9-6-16/h2-4,7,10,14,16,18H,5-6,8-9,11-13H2,1H3,(H,24,25,28)/t14-,18-/m1/s1
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n/an/a 6.30n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE9A expressed in Sf9 cells using [3H]cGMP as substrate after 30 mins by scintillation proximity assay


J Med Chem 55: 9045-54 (2012)


Article DOI: 10.1021/jm3007799
BindingDB Entry DOI: 10.7270/Q24J0G79
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM50398800
PNG
(CHEMBL2180069)
Show SMILES C[C@@H](N1CC(C1)Oc1ncccn1)c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1 |r|
Show InChI InChI=1S/C19H23N7O3/c1-12(25-10-14(11-25)29-19-20-5-2-6-21-19)16-23-17-15(18(27)24-16)9-22-26(17)13-3-7-28-8-4-13/h2,5-6,9,12-14H,3-4,7-8,10-11H2,1H3,(H,23,24,27)/t12-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of PDE9A using [3H]cGMP as substrate after 30 mins by scintillation proximity assay


J Med Chem 55: 9055-68 (2012)


Article DOI: 10.1021/jm3009635
BindingDB Entry DOI: 10.7270/Q2CR5VHK
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50239842
PNG
(CHEMBL4085594)
Show SMILES CCCOc1cncc2nnc(-c3cnn(C)c3-c3ccc(CC)cc3)n12
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n/an/a 7.10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 5673-5698 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00397
BindingDB Entry DOI: 10.7270/Q2VX0JNT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50239841
PNG
(CHEMBL4101083)
Show SMILES CCc1ccc(cc1)-c1c(cnn1C)-c1nn(C)c2ncnc(N3CCCC3)c12
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n/an/a 7.80n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 5673-5698 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00397
BindingDB Entry DOI: 10.7270/Q2VX0JNT
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM107770
PNG
(US8598155, 5)
Show SMILES Cc1nc(-c2cnn(C)c2-c2ccc(Cl)cn2)c2c(ncnn12)N1CCC1
Show InChI InChI=1S/C18H17ClN8/c1-11-24-15(17-18(26-6-3-7-26)21-10-23-27(11)17)13-9-22-25(2)16(13)14-5-4-12(19)8-20-14/h4-5,8-10H,3,6-7H2,1-2H3
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n/an/a 8.20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1001-1018 (2018)

More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM50397838
PNG
(CHEMBL2179105)
Show SMILES C[C@@H]1CN(Cc2ncccn2)C[C@H]1c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1 |r|
Show InChI InChI=1S/C20H25N7O2/c1-13-10-26(12-17-21-5-2-6-22-17)11-16(13)18-24-19-15(20(28)25-18)9-23-27(19)14-3-7-29-8-4-14/h2,5-6,9,13-14,16H,3-4,7-8,10-12H2,1H3,(H,24,25,28)/t13-,16-/m1/s1
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n/an/a 8.30n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE9A expressed in Sf9 cells using [3H]cGMP as substrate after 30 mins by scintillation proximity assay


J Med Chem 55: 9045-54 (2012)


Article DOI: 10.1021/jm3007799
BindingDB Entry DOI: 10.7270/Q24J0G79
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM130953
PNG
(US8829010, 4)
Show SMILES Cn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ccc(cn1)C(F)(F)F
Show InChI InChI=1S/C19H17F3N8/c1-28-16(13-5-4-11(8-23-13)19(20,21)22)12(9-26-28)15-14-17(29(2)27-15)24-10-25-18(14)30-6-3-7-30/h4-5,8-10H,3,6-7H2,1-2H3
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n/an/a 8.90n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 5673-5698 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00397
BindingDB Entry DOI: 10.7270/Q2VX0JNT
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50247536
PNG
(CHEMBL3769434)
PDB
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n/an/a 8.90n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1001-1018 (2018)

More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM130986
PNG
(US8829010, 37)
Show SMILES Cn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ccc(cn1)C1CC1
Show InChI InChI=1S/C21H22N8/c1-27-19(16-7-6-14(10-22-16)13-4-5-13)15(11-25-27)18-17-20(28(2)26-18)23-12-24-21(17)29-8-3-9-29/h6-7,10-13H,3-5,8-9H2,1-2H3
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n/an/a 8.90n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 5673-5698 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00397
BindingDB Entry DOI: 10.7270/Q2VX0JNT
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM130953
PNG
(US8829010, 4)
Show SMILES Cn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ccc(cn1)C(F)(F)F
Show InChI InChI=1S/C19H17F3N8/c1-28-16(13-5-4-11(8-23-13)19(20,21)22)12(9-26-28)15-14-17(29(2)27-15)24-10-25-18(14)30-6-3-7-30/h4-5,8-10H,3,6-7H2,1-2H3
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n/an/a 9n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1001-1018 (2018)

More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50239845
PNG
(CHEMBL4083369)
Show SMILES CCCOc1cncc2nnc(-c3cnn(C)c3-c3ccc(cc3)C(F)(F)F)n12
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n/an/a 9.70n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 5673-5698 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00397
BindingDB Entry DOI: 10.7270/Q2VX0JNT
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM50398790
PNG
(CHEMBL2180072)
Show SMILES C[C@@H](N1CC(C1)Oc1ccccc1)c1nc2n(ncc2c(=O)[nH]1)C1CCCC1 |r|
Show InChI InChI=1S/C21H25N5O2/c1-14(25-12-17(13-25)28-16-9-3-2-4-10-16)19-23-20-18(21(27)24-19)11-22-26(20)15-7-5-6-8-15/h2-4,9-11,14-15,17H,5-8,12-13H2,1H3,(H,23,24,27)/t14-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of PDE9A using [3H]cGMP as substrate after 30 mins by scintillation proximity assay


J Med Chem 55: 9055-68 (2012)


Article DOI: 10.1021/jm3009635
BindingDB Entry DOI: 10.7270/Q2CR5VHK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50247534
PNG
(CHEMBL4081035)
PDB
MMDB

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n/an/a 11n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1001-1018 (2018)

More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50247537
PNG
(CHEMBL4086493)
PDB
MMDB

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n/an/a 12n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1001-1018 (2018)

More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM50397840
PNG
(CHEMBL2179103)
Show SMILES C[C@@H]1CN(Cc2cnc(C)cn2)C[C@H]1c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1 |r|
Show InChI InChI=1S/C21H27N7O2/c1-13-10-27(11-15-8-22-14(2)7-23-15)12-18(13)19-25-20-17(21(29)26-19)9-24-28(20)16-3-5-30-6-4-16/h7-9,13,16,18H,3-6,10-12H2,1-2H3,(H,25,26,29)/t13-,18-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE9A expressed in Sf9 cells using [3H]cGMP as substrate after 30 mins by scintillation proximity assay


J Med Chem 55: 9045-54 (2012)


Article DOI: 10.1021/jm3007799
BindingDB Entry DOI: 10.7270/Q24J0G79
More data for this
Ligand-Target Pair
Phosphodiesterase 1C (PDE1C)


(Homo sapiens (Human))
BDBM50397850
PNG
(CHEMBL2179093)
Show SMILES O=c1[nH]c(Cc2ccccc2)nc2n(ncc12)C1CCOCC1
Show InChI InChI=1S/C17H18N4O2/c22-17-14-11-18-21(13-6-8-23-9-7-13)16(14)19-15(20-17)10-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H,19,20,22)
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n/an/a 14n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE1C expressed in Sf9 cells using [3H]cAMP as substrate after 30 mins by scintillation proximity assay


J Med Chem 55: 9045-54 (2012)


Article DOI: 10.1021/jm3007799
BindingDB Entry DOI: 10.7270/Q24J0G79
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM130951
PNG
(US8829010, 1)
Show SMILES Cc1ccc(cc1)-c1c(cnn1C)-c1nn(C)c2ncnc(N3CCC3)c12
Show InChI InChI=1S/C20H21N7/c1-13-5-7-14(8-6-13)18-15(11-23-25(18)2)17-16-19(26(3)24-17)21-12-22-20(16)27-9-4-10-27/h5-8,11-12H,4,9-10H2,1-3H3
PDB
MMDB

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n/an/a 18n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 5673-5698 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00397
BindingDB Entry DOI: 10.7270/Q2VX0JNT
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM50398802
PNG
(CHEMBL2180066)
Show SMILES CC(N1CC(C1)Oc1ccc(C#N)c(Cl)c1)c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1
Show InChI InChI=1S/C22H23ClN6O3/c1-13(28-11-17(12-28)32-16-3-2-14(9-24)19(23)8-16)20-26-21-18(22(30)27-20)10-25-29(21)15-4-6-31-7-5-15/h2-3,8,10,13,15,17H,4-7,11-12H2,1H3,(H,26,27,30)
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n/an/a 19n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of PDE9A using [3H]cGMP as substrate after 30 mins by scintillation proximity assay


J Med Chem 55: 9055-68 (2012)


Article DOI: 10.1021/jm3009635
BindingDB Entry DOI: 10.7270/Q2CR5VHK
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM50398789
PNG
(CHEMBL2180073)
Show SMILES C[C@@H](N1CC(C1)Oc1ccccc1)c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1 |r|
Show InChI InChI=1S/C21H25N5O3/c1-14(25-12-17(13-25)29-16-5-3-2-4-6-16)19-23-20-18(21(27)24-19)11-22-26(20)15-7-9-28-10-8-15/h2-6,11,14-15,17H,7-10,12-13H2,1H3,(H,23,24,27)/t14-/m1/s1
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n/an/a 22n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of PDE9A using [3H]cGMP as substrate after 30 mins by scintillation proximity assay


J Med Chem 55: 9055-68 (2012)


Article DOI: 10.1021/jm3009635
BindingDB Entry DOI: 10.7270/Q2CR5VHK
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50239847
PNG
(CHEMBL4080861)
Show SMILES COc1ccccc1CCOc1cncc2nnc(-c3c[nH]nc3-c3ccc(cc3)C(F)(F)F)n12
PDB
MMDB

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n/an/a 24n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 5673-5698 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00397
BindingDB Entry DOI: 10.7270/Q2VX0JNT
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50239846
PNG
(CHEMBL4070209)
Show SMILES CCCOc1cncc2nnc(-c3cnn(C)c3-c3ccc(C)cc3)n12
PDB
MMDB

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n/an/a 28n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[3H]-PIA as a radioligand in rat brain.


J Med Chem 60: 5673-5698 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00397
BindingDB Entry DOI: 10.7270/Q2VX0JNT
More data for this
Ligand-Target Pair
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