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Compile Data Set for Download or QSAR

Found 149 hits with Last Name = 'perez-castillo' and Initial = 'a'   
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
High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A


(Homo sapiens (Human))
BDBM50385902
PNG
(CHEMBL2041596)
Show SMILES COc1cc(COC(=O)c2ccc(o2)-c2ccccc2)cc(OC)c1OC
Show InChI InChI=1S/C21H20O6/c1-23-18-11-14(12-19(24-2)20(18)25-3)13-26-21(22)17-10-9-16(27-17)15-7-5-4-6-8-15/h4-12H,13H2,1-3H3
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5.91E+3n/an/an/an/an/an/an/an/a



Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant PDE7A1 using 5 nM to 2 uM cAMP as substrate by Lineweaver-Burk plot analysis


J Med Chem 55: 3274-84 (2012)


Article DOI: 10.1021/jm201720d
BindingDB Entry DOI: 10.7270/Q2ZS2XJB
More data for this
Ligand-Target Pair
High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A


(Homo sapiens (Human))
BDBM50385903
PNG
(CHEMBL2041614)
Show SMILES COc1cc(CNC(=O)c2ccc(o2)-c2ccc(C)cc2[N+]([O-])=O)cc(OC)c1OC
Show InChI InChI=1S/C22H22N2O7/c1-13-5-6-15(16(9-13)24(26)27)17-7-8-18(31-17)22(25)23-12-14-10-19(28-2)21(30-4)20(11-14)29-3/h5-11H,12H2,1-4H3,(H,23,25)
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7.22E+3n/an/an/an/an/an/an/an/a



Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant PDE7A1 using 5 nM to 2 uM cAMP as substrate by Lineweaver-Burk plot analysis


J Med Chem 55: 3274-84 (2012)


Article DOI: 10.1021/jm201720d
BindingDB Entry DOI: 10.7270/Q2ZS2XJB
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM14361
PNG
((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1
Show InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
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n/an/a 83n/an/an/an/an/an/a



Centro de Investigaciones Biol�gicas (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4D3 assessed after 60 mins by IMAP fluorescence polarization assay


J Med Chem 57: 8590-607 (2014)


Article DOI: 10.1021/jm501090m
BindingDB Entry DOI: 10.7270/Q2S75HXC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A


(Homo sapiens (Human))
BDBM50277784
PNG
(CHEMBL484928 | N,N,2-trimethyl-5-nitrobenzenesulfo...)
Show SMILES CN(C)S(=O)(=O)c1cc(ccc1C)[N+]([O-])=O
Show InChI InChI=1S/C9H12N2O4S/c1-7-4-5-8(11(12)13)6-9(7)16(14,15)10(2)3/h4-6H,1-3H3
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n/an/a 90n/an/an/an/an/an/a



Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE7A1-mediated [3H]cAMP hydrolysis after 20 mins by scintillation proximity assay


J Med Chem 55: 3274-84 (2012)


Article DOI: 10.1021/jm201720d
BindingDB Entry DOI: 10.7270/Q2ZS2XJB
More data for this
Ligand-Target Pair
High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A


(Homo sapiens (Human))
BDBM50277784
PNG
(CHEMBL484928 | N,N,2-trimethyl-5-nitrobenzenesulfo...)
Show SMILES CN(C)S(=O)(=O)c1cc(ccc1C)[N+]([O-])=O
Show InChI InChI=1S/C9H12N2O4S/c1-7-4-5-8(11(12)13)6-9(7)16(14,15)10(2)3/h4-6H,1-3H3
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n/an/a 90n/an/an/an/an/an/a



Centro de Investigaciones Biol�gicas (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay


J Med Chem 57: 8590-607 (2014)


Article DOI: 10.1021/jm501090m
BindingDB Entry DOI: 10.7270/Q2S75HXC
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM14361
PNG
((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1
Show InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
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n/an/a 98n/an/an/an/an/an/a



Centro de Investigaciones Biol�gicas (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4B2 assessed after 60 mins by IMAP fluorescence polarization assay


J Med Chem 57: 8590-607 (2014)


Article DOI: 10.1021/jm501090m
BindingDB Entry DOI: 10.7270/Q2S75HXC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A


(Homo sapiens (Human))
BDBM50028886
PNG
(CHEMBL3359633)
Show SMILES [O-][N+](=O)c1ccc(Sc2ccncc2)c(Cl)c1
Show InChI InChI=1S/C11H7ClN2O2S/c12-10-7-8(14(15)16)1-2-11(10)17-9-3-5-13-6-4-9/h1-7H
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n/an/a 180n/an/an/an/an/an/a



Centro de Investigaciones Biol�gicas (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay


J Med Chem 57: 8590-607 (2014)


Article DOI: 10.1021/jm501090m
BindingDB Entry DOI: 10.7270/Q2S75HXC
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50382604
PNG
(CHEMBL2022420 | CHEMBL2024373)
Show SMILES CCCCC\N=c1/nc(-c2ccc(OC)cc2)n(s1)-c1ccccc1
Show InChI InChI=1S/C20H23N3OS/c1-3-4-8-15-21-20-22-19(16-11-13-18(24-2)14-12-16)23(25-20)17-9-6-5-7-10-17/h5-7,9-14H,3-4,8,15H2,1-2H3/b21-20+
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n/an/a 300n/an/an/an/an/an/a



Instituto de Qu£mica M£dica-CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP


J Med Chem 55: 1645-61 (2012)


Article DOI: 10.1021/jm201463v
BindingDB Entry DOI: 10.7270/Q2862HGD
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50382610
PNG
(CHEMBL2022413)
Show SMILES OCC\N=c1/nc(-c2ccccc2)n(s1)-c1cccc2ccccc12
Show InChI InChI=1S/C20H17N3OS/c24-14-13-21-20-22-19(16-8-2-1-3-9-16)23(25-20)18-12-6-10-15-7-4-5-11-17(15)18/h1-12,24H,13-14H2/b21-20+
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n/an/a 300n/an/an/an/an/an/a



Instituto de Qu£mica M£dica-CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP


J Med Chem 55: 1645-61 (2012)


Article DOI: 10.1021/jm201463v
BindingDB Entry DOI: 10.7270/Q2862HGD
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50382608
PNG
(CHEMBL2022415)
Show SMILES OCC\N=c1/nc(-c2cccc3ccccc23)n(s1)-c1ccccc1
Show InChI InChI=1S/C20H17N3OS/c24-14-13-21-20-22-19(23(25-20)16-9-2-1-3-10-16)18-12-6-8-15-7-4-5-11-17(15)18/h1-12,24H,13-14H2/b21-20+
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n/an/a 300n/an/an/an/an/an/a



Instituto de Qu£mica M£dica-CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP


J Med Chem 55: 1645-61 (2012)


Article DOI: 10.1021/jm201463v
BindingDB Entry DOI: 10.7270/Q2862HGD
More data for this
Ligand-Target Pair
High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A


(Homo sapiens (Human))
BDBM50028926
PNG
(CHEMBL3359624)
Show SMILES Nc1ccc(Sc2ccc(Cl)cc2[N+]([O-])=O)cc1
Show InChI InChI=1S/C12H9ClN2O2S/c13-8-1-6-12(11(7-8)15(16)17)18-10-4-2-9(14)3-5-10/h1-7H,14H2
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n/an/a 370n/an/an/an/an/an/a



Centro de Investigaciones Biol�gicas (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay


J Med Chem 57: 8590-607 (2014)


Article DOI: 10.1021/jm501090m
BindingDB Entry DOI: 10.7270/Q2S75HXC
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50382615
PNG
(CHEMBL2024372)
Show SMILES CCOC(=O)C\N=c1/nc(-c2ccc(OC)cc2)n(s1)-c1ccccc1
Show InChI InChI=1S/C19H19N3O3S/c1-3-25-17(23)13-20-19-21-18(14-9-11-16(24-2)12-10-14)22(26-19)15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3/b20-19+
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n/an/a 500n/an/an/an/an/an/a



Instituto de Qu£mica M£dica-CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP


J Med Chem 55: 1645-61 (2012)


Article DOI: 10.1021/jm201463v
BindingDB Entry DOI: 10.7270/Q2862HGD
More data for this
Ligand-Target Pair
High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A


(Homo sapiens (Human))
BDBM50385909
PNG
(CHEMBL2041586)
Show SMILES CCOc1cc(cc(OCC)c1OCC)C(=O)OCc1ccc(o1)-c1ccc(cc1C)[N+]([O-])=O
Show InChI InChI=1S/C25H27NO8/c1-5-30-22-13-17(14-23(31-6-2)24(22)32-7-3)25(27)33-15-19-9-11-21(34-19)20-10-8-18(26(28)29)12-16(20)4/h8-14H,5-7,15H2,1-4H3
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n/an/a 580n/an/an/an/an/an/a



Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of PDE7A1


J Med Chem 55: 3274-84 (2012)


Article DOI: 10.1021/jm201720d
BindingDB Entry DOI: 10.7270/Q2ZS2XJB
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50382606
PNG
(CHEMBL2022418 | CHEMBL2024361)
Show SMILES OCC\N=c1/nc(-c2ccccc2)n(s1)-c1ccccc1
Show InChI InChI=1S/C16H15N3OS/c20-12-11-17-16-18-15(13-7-3-1-4-8-13)19(21-16)14-9-5-2-6-10-14/h1-10,20H,11-12H2/b17-16+
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n/an/a 600n/an/an/an/an/an/a



Instituto de Qu£mica M£dica-CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP


J Med Chem 55: 1645-61 (2012)


Article DOI: 10.1021/jm201463v
BindingDB Entry DOI: 10.7270/Q2862HGD
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 7B


(Homo sapiens (Human))
BDBM50028886
PNG
(CHEMBL3359633)
Show SMILES [O-][N+](=O)c1ccc(Sc2ccncc2)c(Cl)c1
Show InChI InChI=1S/C11H7ClN2O2S/c12-10-7-8(14(15)16)1-2-11(10)17-9-3-5-13-6-4-9/h1-7H
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n/an/a 600n/an/an/an/an/an/a



Centro de Investigaciones Biol�gicas (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE7B assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay


J Med Chem 57: 8590-607 (2014)


Article DOI: 10.1021/jm501090m
BindingDB Entry DOI: 10.7270/Q2S75HXC
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50382619
PNG
(CHEMBL2022416)
Show SMILES Cc1n\c(=N/Cc2cccnc2)sn1-c1ccccc1
Show InChI InChI=1S/C15H14N4S/c1-12-18-15(17-11-13-6-5-9-16-10-13)20-19(12)14-7-3-2-4-8-14/h2-10H,11H2,1H3/b17-15+
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n/an/a 600n/an/an/an/an/an/a



Instituto de Qu£mica M£dica-CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP


J Med Chem 55: 1645-61 (2012)


Article DOI: 10.1021/jm201463v
BindingDB Entry DOI: 10.7270/Q2862HGD
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50382627
PNG
(CHEMBL2024362)
Show SMILES N=c1nc(-c2ccccc2)n(s1)-c1ccccc1
Show InChI InChI=1S/C14H11N3S/c15-14-16-13(11-7-3-1-4-8-11)17(18-14)12-9-5-2-6-10-12/h1-10,15H
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n/an/a 600n/an/an/an/an/an/a



Instituto de Qu£mica M£dica-CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP


J Med Chem 55: 1645-61 (2012)


Article DOI: 10.1021/jm201463v
BindingDB Entry DOI: 10.7270/Q2862HGD
More data for this
Ligand-Target Pair
High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A


(Homo sapiens (Human))
BDBM50028887
PNG
(CHEMBL3359635)
Show SMILES [O-][N+](=O)c1cc(Cl)ccc1Sc1ccncc1
Show InChI InChI=1S/C11H7ClN2O2S/c12-8-1-2-11(10(7-8)14(15)16)17-9-3-5-13-6-4-9/h1-7H
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n/an/a 720n/an/an/an/an/an/a



Centro de Investigaciones Biol�gicas (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay


J Med Chem 57: 8590-607 (2014)


Article DOI: 10.1021/jm501090m
BindingDB Entry DOI: 10.7270/Q2S75HXC
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50382607
PNG
(CHEMBL2022417)
Show SMILES CCCCCc1n\c(=N/Cc2cccnc2)sn1-c1ccccc1
Show InChI InChI=1S/C19H22N4S/c1-2-3-5-12-18-22-19(21-15-16-9-8-13-20-14-16)24-23(18)17-10-6-4-7-11-17/h4,6-11,13-14H,2-3,5,12,15H2,1H3/b21-19+
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n/an/a 800n/an/an/an/an/an/a



Instituto de Qu£mica M£dica-CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP


J Med Chem 55: 1645-61 (2012)


Article DOI: 10.1021/jm201463v
BindingDB Entry DOI: 10.7270/Q2862HGD
More data for this
Ligand-Target Pair
High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A


(Homo sapiens (Human))
BDBM77437
PNG
(1-({[5-(ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]...)
Show SMILES CCOC(=O)c1sc(NC(=O)C(CC)OC(=O)C(CC(C)C)NC(=O)c2ccccc2)nc1C
Show InChI InChI=1S/C24H31N3O6S/c1-6-18(21(29)27-24-25-15(5)19(34-24)23(31)32-7-2)33-22(30)17(13-14(3)4)26-20(28)16-11-9-8-10-12-16/h8-12,14,17-18H,6-7,13H2,1-5H3,(H,26,28)(H,25,27,29)
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n/an/a 860n/an/an/an/an/an/a



Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of PDE7A1


J Med Chem 55: 3274-84 (2012)


Article DOI: 10.1021/jm201720d
BindingDB Entry DOI: 10.7270/Q2ZS2XJB
More data for this
Ligand-Target Pair
High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A


(Homo sapiens (Human))
BDBM50385910
PNG
(CHEMBL2041587)
Show SMILES CC1CCCCC1NC(=O)C(N(CCc1ccccc1Cl)C(=O)CCl)c1ccccc1Cl
Show InChI InChI=1S/C25H29Cl3N2O2/c1-17-8-2-7-13-22(17)29-25(32)24(19-10-4-6-12-21(19)28)30(23(31)16-26)15-14-18-9-3-5-11-20(18)27/h3-6,9-12,17,22,24H,2,7-8,13-16H2,1H3,(H,29,32)
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n/an/a 880n/an/an/an/an/an/a



Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of PDE7A1


J Med Chem 55: 3274-84 (2012)


Article DOI: 10.1021/jm201720d
BindingDB Entry DOI: 10.7270/Q2ZS2XJB
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50382603
PNG
(CHEMBL2022421)
Show SMILES C(CN1CCOCC1)\N=c1/nc(-c2ccccc2)n(s1)-c1ccccc1
Show InChI InChI=1S/C20H22N4OS/c1-3-7-17(8-4-1)19-22-20(21-11-12-23-13-15-25-16-14-23)26-24(19)18-9-5-2-6-10-18/h1-10H,11-16H2/b21-20+
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n/an/a 900n/an/an/an/an/an/a



Instituto de Qu£mica M£dica-CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP


J Med Chem 55: 1645-61 (2012)


Article DOI: 10.1021/jm201463v
BindingDB Entry DOI: 10.7270/Q2862HGD
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50382625
PNG
(CHEMBL558982)
Show SMILES c1ccc(cc1)\N=c1\nc(-c2ccccc2)n(s1)-c1ccccc1
Show InChI InChI=1S/C20H15N3S/c1-4-10-16(11-5-1)19-22-20(21-17-12-6-2-7-13-17)24-23(19)18-14-8-3-9-15-18/h1-15H/b21-20-
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n/an/a 900n/an/an/an/an/an/a



Instituto de Qu£mica M£dica-CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP


J Med Chem 55: 1645-61 (2012)


Article DOI: 10.1021/jm201463v
BindingDB Entry DOI: 10.7270/Q2862HGD
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50382605
PNG
(CHEMBL2022414 | CHEMBL2022419)
Show SMILES C(\N=c1/nc(-c2cccc3ccccc23)n(s1)-c1ccccc1)c1cccnc1
Show InChI InChI=1S/C24H18N4S/c1-2-11-20(12-3-1)28-23(22-14-6-10-19-9-4-5-13-21(19)22)27-24(29-28)26-17-18-8-7-15-25-16-18/h1-16H,17H2/b26-24+
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n/an/a 900n/an/an/an/an/an/a



Instituto de Qu£mica M£dica-CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP


J Med Chem 55: 1645-61 (2012)


Article DOI: 10.1021/jm201463v
BindingDB Entry DOI: 10.7270/Q2862HGD
More data for this
Ligand-Target Pair
High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A


(Homo sapiens (Human))
BDBM50028925
PNG
(CHEMBL3359111)
Show SMILES [O-][N+](=O)c1cc(Cl)ccc1Sc1ccccc1Br
Show InChI InChI=1S/C12H7BrClNO2S/c13-9-3-1-2-4-11(9)18-12-6-5-8(14)7-10(12)15(16)17/h1-7H
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n/an/a 990n/an/an/an/an/an/a



Centro de Investigaciones Biol�gicas (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay


J Med Chem 57: 8590-607 (2014)


Article DOI: 10.1021/jm501090m
BindingDB Entry DOI: 10.7270/Q2S75HXC
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50382621
PNG
(CHEMBL2024367)
Show SMILES [O-][N+](=O)c1ccc(cc1)-n1s\c(=N\Cc2cccnc2)nc1-c1ccccc1
Show InChI InChI=1S/C20H15N5O2S/c26-25(27)18-10-8-17(9-11-18)24-19(16-6-2-1-3-7-16)23-20(28-24)22-14-15-5-4-12-21-13-15/h1-13H,14H2/b22-20+
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n/an/a 1.00E+3n/an/an/an/an/an/a



Instituto de Qu£mica M£dica-CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP


J Med Chem 55: 1645-61 (2012)


Article DOI: 10.1021/jm201463v
BindingDB Entry DOI: 10.7270/Q2862HGD
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50382620
PNG
(CHEMBL2024368)
Show SMILES CCOC(=O)C\N=c1/nc(-c2ccccc2)n(s1)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C18H16N4O4S/c1-2-26-16(23)12-19-18-20-17(13-6-4-3-5-7-13)21(27-18)14-8-10-15(11-9-14)22(24)25/h3-11H,2,12H2,1H3/b19-18+
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n/an/a 1.00E+3n/an/an/an/an/an/a



Instituto de Qu£mica M£dica-CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP


J Med Chem 55: 1645-61 (2012)


Article DOI: 10.1021/jm201463v
BindingDB Entry DOI: 10.7270/Q2862HGD
More data for this
Ligand-Target Pair
High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A


(Homo sapiens (Human))
BDBM50028917
PNG
(CHEMBL3359103)
Show SMILES [O-][N+](=O)c1ccc(Cl)cc1Sc1ccccc1Br
Show InChI InChI=1S/C12H7BrClNO2S/c13-9-3-1-2-4-11(9)18-12-7-8(14)5-6-10(12)15(16)17/h1-7H
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n/an/a 1.01E+3n/an/an/an/an/an/a



Centro de Investigaciones Biol�gicas (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay


J Med Chem 57: 8590-607 (2014)


Article DOI: 10.1021/jm501090m
BindingDB Entry DOI: 10.7270/Q2S75HXC
More data for this
Ligand-Target Pair
High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A/cAMP-specific 3',5'-cyclic phosphodiesterase 7B


(Homo sapiens (Human))
BDBM50359737
PNG
(CHEMBL1927722)
Show SMILES S=c1[nH]c2ccccc2c(=S)n1-c1ccccc1
Show InChI InChI=1S/C14H10N2S2/c17-13-11-8-4-5-9-12(11)15-14(18)16(13)10-6-2-1-3-7-10/h1-9H,(H,15,18)
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n/an/a 1.04E+3n/an/an/an/an/an/a



Centro de Investigaciones Biol�gicas (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of PDE7 (unknown origin)


J Med Chem 57: 8590-607 (2014)


Article DOI: 10.1021/jm501090m
BindingDB Entry DOI: 10.7270/Q2S75HXC
More data for this
Ligand-Target Pair
High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A


(Homo sapiens (Human))
BDBM50359737
PNG
(CHEMBL1927722)
Show SMILES S=c1[nH]c2ccccc2c(=S)n1-c1ccccc1
Show InChI InChI=1S/C14H10N2S2/c17-13-11-8-4-5-9-12(11)15-14(18)16(13)10-6-2-1-3-7-10/h1-9H,(H,15,18)
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n/an/a 1.04E+3n/an/an/an/an/an/a



Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of PDE7A assessed as hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay


Eur J Med Chem 47: 175-85 (2012)


Article DOI: 10.1016/j.ejmech.2011.10.040
BindingDB Entry DOI: 10.7270/Q20G3KJS
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50382604
PNG
(CHEMBL2022420 | CHEMBL2024373)
Show SMILES CCCCC\N=c1/nc(-c2ccc(OC)cc2)n(s1)-c1ccccc1
Show InChI InChI=1S/C20H23N3OS/c1-3-4-8-15-21-20-22-19(16-11-13-18(24-2)14-12-16)23(25-20)17-9-6-5-7-10-17/h5-7,9-14H,3-4,8,15H2,1-2H3/b21-20+
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n/an/a 1.10E+3n/an/an/an/an/an/a



Instituto de Qu£mica M£dica-CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP


J Med Chem 55: 1645-61 (2012)


Article DOI: 10.1021/jm201463v
BindingDB Entry DOI: 10.7270/Q2862HGD
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50382613
PNG
(CHEMBL2024374)
Show SMILES COc1ccc(cc1)-c1n\c(=N/c2ccccc2)sn1-c1ccccc1
Show InChI InChI=1S/C21H17N3OS/c1-25-19-14-12-16(13-15-19)20-23-21(22-17-8-4-2-5-9-17)26-24(20)18-10-6-3-7-11-18/h2-15H,1H3/b22-21+
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n/an/a 1.10E+3n/an/an/an/an/an/a



Instituto de Qu£mica M£dica-CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP


J Med Chem 55: 1645-61 (2012)


Article DOI: 10.1021/jm201463v
BindingDB Entry DOI: 10.7270/Q2862HGD
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50382600
PNG
(CHEMBL2022423)
Show SMILES C(\N=c1/nc(-c2ccccc2)n(Cc2ccccc2)s1)c1cccnc1
Show InChI InChI=1S/C21H18N4S/c1-3-8-17(9-4-1)16-25-20(19-11-5-2-6-12-19)24-21(26-25)23-15-18-10-7-13-22-14-18/h1-14H,15-16H2/b23-21+
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n/an/a 1.10E+3n/an/an/an/an/an/a



Instituto de Qu£mica M£dica-CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP


J Med Chem 55: 1645-61 (2012)


Article DOI: 10.1021/jm201463v
BindingDB Entry DOI: 10.7270/Q2862HGD
More data for this
Ligand-Target Pair
High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A/cAMP-specific 3',5'-cyclic phosphodiesterase 7B


(Homo sapiens (Human))
BDBM50028894
PNG
(CHEMBL3359649)
Show SMILES Br.OCC\N=c1\nc(-c2ccccc2)n(s1)-c1ccccc1
Show InChI InChI=1S/C16H15N3OS.BrH/c20-12-11-17-16-18-15(13-7-3-1-4-8-13)19(21-16)14-9-5-2-6-10-14;/h1-10,20H,11-12H2;1H/b17-16-;
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n/an/a 1.11E+3n/an/an/an/an/an/a



Centro de Investigaciones Biol�gicas (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of PDE7 (unknown origin)


J Med Chem 57: 8590-607 (2014)


Article DOI: 10.1021/jm501090m
BindingDB Entry DOI: 10.7270/Q2S75HXC
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50382617
PNG
(CHEMBL2024370)
Show SMILES COc1ccc(cc1)-c1n\c(=N/Cc2cccnc2)sn1-c1ccccc1
Show InChI InChI=1S/C21H18N4OS/c1-26-19-11-9-17(10-12-19)20-24-21(23-15-16-6-5-13-22-14-16)27-25(20)18-7-3-2-4-8-18/h2-14H,15H2,1H3/b23-21+
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n/an/a 1.20E+3n/an/an/an/an/an/a



Instituto de Qu£mica M£dica-CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP


J Med Chem 55: 1645-61 (2012)


Article DOI: 10.1021/jm201463v
BindingDB Entry DOI: 10.7270/Q2862HGD
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50382616
PNG
(CHEMBL2024371)
Show SMILES COc1ccc(cc1)-c1n\c(=N/CCO)sn1-c1ccccc1
Show InChI InChI=1S/C17H17N3O2S/c1-22-15-9-7-13(8-10-15)16-19-17(18-11-12-21)23-20(16)14-5-3-2-4-6-14/h2-10,21H,11-12H2,1H3/b18-17+
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n/an/a 1.20E+3n/an/an/an/an/an/a



Instituto de Qu£mica M£dica-CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP


J Med Chem 55: 1645-61 (2012)


Article DOI: 10.1021/jm201463v
BindingDB Entry DOI: 10.7270/Q2862HGD
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50277784
PNG
(CHEMBL484928 | N,N,2-trimethyl-5-nitrobenzenesulfo...)
Show SMILES CN(C)S(=O)(=O)c1cc(ccc1C)[N+]([O-])=O
Show InChI InChI=1S/C9H12N2O4S/c1-7-4-5-8(11(12)13)6-9(7)16(14,15)10(2)3/h4-6H,1-3H3
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n/an/a 1.28E+3n/an/an/an/an/an/a



Centro de Investigaciones Biol�gicas (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4D3 assessed after 60 mins by IMAP fluorescence polarization assay


J Med Chem 57: 8590-607 (2014)


Article DOI: 10.1021/jm501090m
BindingDB Entry DOI: 10.7270/Q2S75HXC
More data for this
Ligand-Target Pair
High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A


(Homo sapiens (Human))
BDBM50028935
PNG
(CHEMBL3359632)
Show SMILES [O-][N+](=O)c1ccc(Sc2ccccn2)c(Cl)c1
Show InChI InChI=1S/C11H7ClN2O2S/c12-9-7-8(14(15)16)4-5-10(9)17-11-3-1-2-6-13-11/h1-7H
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n/an/a 1.29E+3n/an/an/an/an/an/a



Centro de Investigaciones Biol�gicas (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay


J Med Chem 57: 8590-607 (2014)


Article DOI: 10.1021/jm501090m
BindingDB Entry DOI: 10.7270/Q2S75HXC
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50382630
PNG
(CHEMBL2024359)
Show SMILES C(\N=c1/nc(-c2ccccc2)n(s1)-c1ccccc1)c1cccnc1
Show InChI InChI=1S/C20H16N4S/c1-3-9-17(10-4-1)19-23-20(22-15-16-8-7-13-21-14-16)25-24(19)18-11-5-2-6-12-18/h1-14H,15H2/b22-20+
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n/an/a 1.30E+3n/an/an/an/an/an/a



Instituto de Qu£mica M£dica-CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP


J Med Chem 55: 1645-61 (2012)


Article DOI: 10.1021/jm201463v
BindingDB Entry DOI: 10.7270/Q2862HGD
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50382626
PNG
(CHEMBL2024363)
Show SMILES CCCCC\N=c1/nc(-c2ccccc2)n(s1)-c1ccccc1
Show InChI InChI=1S/C19H21N3S/c1-2-3-10-15-20-19-21-18(16-11-6-4-7-12-16)22(23-19)17-13-8-5-9-14-17/h4-9,11-14H,2-3,10,15H2,1H3/b20-19+
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n/an/a 1.40E+3n/an/an/an/an/an/a



Instituto de Qu£mica M£dica-CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP


J Med Chem 55: 1645-61 (2012)


Article DOI: 10.1021/jm201463v
BindingDB Entry DOI: 10.7270/Q2862HGD
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 7B


(Homo sapiens (Human))
BDBM50028925
PNG
(CHEMBL3359111)
Show SMILES [O-][N+](=O)c1cc(Cl)ccc1Sc1ccccc1Br
Show InChI InChI=1S/C12H7BrClNO2S/c13-9-3-1-2-4-11(9)18-12-6-5-8(14)7-10(12)15(16)17/h1-7H
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n/an/a 1.41E+3n/an/an/an/an/an/a



Centro de Investigaciones Biol�gicas (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE7B assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay


J Med Chem 57: 8590-607 (2014)


Article DOI: 10.1021/jm501090m
BindingDB Entry DOI: 10.7270/Q2S75HXC
More data for this
Ligand-Target Pair
High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A


(Homo sapiens (Human))
BDBM50028916
PNG
(CHEMBL3359101)
Show SMILES Nc1ccc(Sc2ccc(c(Cl)c2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C12H9ClN2O2S/c13-11-7-10(5-6-12(11)15(16)17)18-9-3-1-8(14)2-4-9/h1-7H,14H2
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n/an/a 1.47E+3n/an/an/an/an/an/a



Centro de Investigaciones Biol�gicas (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay


J Med Chem 57: 8590-607 (2014)


Article DOI: 10.1021/jm501090m
BindingDB Entry DOI: 10.7270/Q2S75HXC
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 7B


(Homo sapiens (Human))
BDBM50028927
PNG
(CHEMBL196910)
Show SMILES [O-][N+](=O)c1cc(Cl)ccc1Sc1ccccc1
Show InChI InChI=1S/C12H8ClNO2S/c13-9-6-7-12(11(8-9)14(15)16)17-10-4-2-1-3-5-10/h1-8H
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n/an/a 1.50E+3n/an/an/an/an/an/a



Centro de Investigaciones Biol�gicas (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE7B assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay


J Med Chem 57: 8590-607 (2014)


Article DOI: 10.1021/jm501090m
BindingDB Entry DOI: 10.7270/Q2S75HXC
More data for this
Ligand-Target Pair
High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A


(Homo sapiens (Human))
BDBM50028927
PNG
(CHEMBL196910)
Show SMILES [O-][N+](=O)c1cc(Cl)ccc1Sc1ccccc1
Show InChI InChI=1S/C12H8ClNO2S/c13-9-6-7-12(11(8-9)14(15)16)17-10-4-2-1-3-5-10/h1-8H
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n/an/a 1.50E+3n/an/an/an/an/an/a



Centro de Investigaciones Biol�gicas (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay


J Med Chem 57: 8590-607 (2014)


Article DOI: 10.1021/jm501090m
BindingDB Entry DOI: 10.7270/Q2S75HXC
More data for this
Ligand-Target Pair
High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A


(Homo sapiens (Human))
BDBM50028932
PNG
(CHEMBL3359631)
Show SMILES [O-][N+](=O)c1cc(Cl)ccc1Sc1cccs1
Show InChI InChI=1S/C10H6ClNO2S2/c11-7-3-4-9(8(6-7)12(13)14)16-10-2-1-5-15-10/h1-6H
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n/an/a 1.60E+3n/an/an/an/an/an/a



Centro de Investigaciones Biol�gicas (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay


J Med Chem 57: 8590-607 (2014)


Article DOI: 10.1021/jm501090m
BindingDB Entry DOI: 10.7270/Q2S75HXC
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50382612
PNG
(CHEMBL2024375)
Show SMILES FC(F)(F)c1ccc(cc1)-c1n\c(=N/Cc2cccnc2)sn1-c1ccccc1
Show InChI InChI=1S/C21H15F3N4S/c22-21(23,24)17-10-8-16(9-11-17)19-27-20(26-14-15-5-4-12-25-13-15)29-28(19)18-6-2-1-3-7-18/h1-13H,14H2/b26-20+
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n/an/a 1.60E+3n/an/an/an/an/an/a



Instituto de Qu£mica M£dica-CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP


J Med Chem 55: 1645-61 (2012)


Article DOI: 10.1021/jm201463v
BindingDB Entry DOI: 10.7270/Q2862HGD
More data for this
Ligand-Target Pair
High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A


(Homo sapiens (Human))
BDBM50359736
PNG
(CHEMBL1927721)
Show SMILES Cc1cccc2c1[nH]c(=S)n(-c1ccccc1Br)c2=O |(32.64,-2.62,;32.64,-1.08,;31.31,-.31,;31.31,1.24,;32.64,2.01,;33.97,1.24,;33.98,-.31,;35.32,-1.08,;36.66,-.3,;38,-1.07,;36.65,1.25,;37.98,2.03,;37.98,3.56,;39.3,4.34,;40.64,3.57,;40.65,2.03,;39.32,1.26,;39.32,-.28,;35.3,2.03,;35.3,3.57,)|
Show InChI InChI=1S/C15H11BrN2OS/c1-9-5-4-6-10-13(9)17-15(20)18(14(10)19)12-8-3-2-7-11(12)16/h2-8H,1H3,(H,17,20)
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n/an/a 1.70E+3n/an/an/an/an/an/a



Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of PDE7A assessed as hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay


Eur J Med Chem 47: 175-85 (2012)


Article DOI: 10.1016/j.ejmech.2011.10.040
BindingDB Entry DOI: 10.7270/Q20G3KJS
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50382601
PNG
(CHEMBL2022422 | CHEMBL2024360)
Show SMILES CCOC(=O)C\N=c1/nc(-c2ccccc2)n(s1)-c1ccccc1
Show InChI InChI=1S/C18H17N3O2S/c1-2-23-16(22)13-19-18-20-17(14-9-5-3-6-10-14)21(24-18)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3/b19-18+
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n/an/a 1.80E+3n/an/an/an/an/an/a



Instituto de Qu£mica M£dica-CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP


J Med Chem 55: 1645-61 (2012)


Article DOI: 10.1021/jm201463v
BindingDB Entry DOI: 10.7270/Q2862HGD
More data for this
Ligand-Target Pair
High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A


(Homo sapiens (Human))
BDBM50359739
PNG
(CHEMBL1927730)
Show SMILES Clc1cccc2c1[nH]c(=S)n(-c1ccccc1Br)c2=O |(7.12,-23.52,;7.13,-21.98,;5.79,-21.21,;5.8,-19.67,;7.12,-18.9,;8.46,-19.66,;8.46,-21.22,;9.81,-21.99,;11.15,-21.21,;12.48,-21.97,;11.14,-19.65,;12.47,-18.88,;13.81,-19.65,;15.14,-18.88,;15.13,-17.34,;13.79,-16.57,;12.46,-17.35,;11.13,-16.59,;9.79,-18.88,;9.78,-17.34,)|
Show InChI InChI=1S/C14H8BrClN2OS/c15-9-5-1-2-7-11(9)18-13(19)8-4-3-6-10(16)12(8)17-14(18)20/h1-7H,(H,17,20)
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n/an/a 1.80E+3n/an/an/an/an/an/a



Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of PDE7A assessed as hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay


Eur J Med Chem 47: 175-85 (2012)


Article DOI: 10.1016/j.ejmech.2011.10.040
BindingDB Entry DOI: 10.7270/Q20G3KJS
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50277784
PNG
(CHEMBL484928 | N,N,2-trimethyl-5-nitrobenzenesulfo...)
Show SMILES CN(C)S(=O)(=O)c1cc(ccc1C)[N+]([O-])=O
Show InChI InChI=1S/C9H12N2O4S/c1-7-4-5-8(11(12)13)6-9(7)16(14,15)10(2)3/h4-6H,1-3H3
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n/an/a 1.80E+3n/an/an/an/an/an/a



Centro de Investigaciones Biol�gicas (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4B2 assessed after 60 mins by IMAP fluorescence polarization assay


J Med Chem 57: 8590-607 (2014)


Article DOI: 10.1021/jm501090m
BindingDB Entry DOI: 10.7270/Q2S75HXC
More data for this
Ligand-Target Pair
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