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Compile Data Set for Download or QSAR

Found 175 hits with Last Name = 'kokubo' and Initial = 'h'   
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))
BDBM50129260
PNG
(CHEMBL3629735)
Show SMILES COc1cn(nc(-c2ccnn2-c2ccccc2)c1=O)-c1ccc2N(CC3CC3)C(=O)C(C)(C)c2c1F
Show InChI InChI=1S/C28H26FN5O3/c1-28(2)23-19(32(27(28)36)15-17-9-10-17)11-12-20(24(23)29)33-16-22(37-3)26(35)25(31-33)21-13-14-30-34(21)18-7-5-4-6-8-18/h4-8,11-14,16-17H,9-10,15H2,1-3H3
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n/an/a 0.0800n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human PDE10A2 expressed in COS-7 cells using [3H]cGMP as substrate assessed as substrate hydrolysis after 60 mins by scintillation prox...


Bioorg Med Chem 23: 7138-49 (2015)


Article DOI: 10.1016/j.bmc.2015.10.002
BindingDB Entry DOI: 10.7270/Q2NG4SGN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50129262
PNG
(CHEMBL3627741)
Show SMILES COc1cn(nc(-c2ccnn2-c2ccccc2)c1=O)-c1ccc2N(C(C)C)C(=O)C(C)(C)c2c1F
Show InChI InChI=1S/C27H26FN5O3/c1-16(2)32-18-11-12-19(23(28)22(18)27(3,4)26(32)35)31-15-21(36-5)25(34)24(30-31)20-13-14-29-33(20)17-9-7-6-8-10-17/h6-16H,1-5H3
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n/an/a 0.110n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human PDE10A2 expressed in COS-7 cells using [3H]cGMP as substrate assessed as substrate hydrolysis after 60 mins by scintillation prox...


Bioorg Med Chem 23: 7138-49 (2015)


Article DOI: 10.1016/j.bmc.2015.10.002
BindingDB Entry DOI: 10.7270/Q2NG4SGN
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50129261
PNG
(CHEMBL3629734)
Show SMILES COc1cn(nc(-c2ccnn2-c2ccccc2)c1=O)-c1ccc2N(C3CCC3)C(=O)C(C)(C)c2c1F
Show InChI InChI=1S/C28H26FN5O3/c1-28(2)23-19(33(27(28)36)17-10-7-11-17)12-13-20(24(23)29)32-16-22(37-3)26(35)25(31-32)21-14-15-30-34(21)18-8-5-4-6-9-18/h4-6,8-9,12-17H,7,10-11H2,1-3H3
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n/an/a 0.120n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human PDE10A2 expressed in COS-7 cells using [3H]cGMP as substrate assessed as substrate hydrolysis after 60 mins by scintillation prox...


Bioorg Med Chem 23: 7138-49 (2015)


Article DOI: 10.1016/j.bmc.2015.10.002
BindingDB Entry DOI: 10.7270/Q2NG4SGN
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50129263
PNG
(CHEMBL3629733)
Show SMILES COc1cn(nc(-c2ccnn2-c2ccccc2)c1=O)-c1ccc2N(C)C(=O)C3(CCC3)c2c1F
Show InChI InChI=1S/C26H22FN5O3/c1-30-17-9-10-18(22(27)21(17)26(25(30)34)12-6-13-26)31-15-20(35-2)24(33)23(29-31)19-11-14-28-32(19)16-7-4-3-5-8-16/h3-5,7-11,14-15H,6,12-13H2,1-2H3
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n/an/a 0.130n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human PDE10A2 expressed in COS-7 cells using [3H]cGMP as substrate assessed as substrate hydrolysis after 60 mins by scintillation prox...


Bioorg Med Chem 23: 7138-49 (2015)


Article DOI: 10.1016/j.bmc.2015.10.002
BindingDB Entry DOI: 10.7270/Q2NG4SGN
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50129264
PNG
(CHEMBL3629732)
Show SMILES COc1cn(nc(-c2ccnn2-c2ccccc2)c1=O)-c1ccc2N(C)C(=O)C(C)(C)c2c1F
Show InChI InChI=1S/C25H22FN5O3/c1-25(2)20-16(29(3)24(25)33)10-11-17(21(20)26)30-14-19(34-4)23(32)22(28-30)18-12-13-27-31(18)15-8-6-5-7-9-15/h5-14H,1-4H3
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n/an/a 0.220n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human PDE10A2 expressed in COS-7 cells using [3H]cGMP as substrate assessed as substrate hydrolysis after 60 mins by scintillation prox...


Bioorg Med Chem 23: 7138-49 (2015)


Article DOI: 10.1016/j.bmc.2015.10.002
BindingDB Entry DOI: 10.7270/Q2NG4SGN
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50129265
PNG
(CHEMBL3629542)
Show SMILES COc1cn(nc(-c2ccnn2-c2ccccc2)c1=O)-c1ccc(cc1F)N1CCCC1
Show InChI InChI=1S/C24H22FN5O2/c1-32-22-16-29(20-10-9-18(15-19(20)25)28-13-5-6-14-28)27-23(24(22)31)21-11-12-26-30(21)17-7-3-2-4-8-17/h2-4,7-12,15-16H,5-6,13-14H2,1H3
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n/an/a 0.230n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human PDE10A2 expressed in COS-7 cells using [3H]cGMP as substrate assessed as substrate hydrolysis after 60 mins by scintillation prox...


Bioorg Med Chem 23: 7138-49 (2015)


Article DOI: 10.1016/j.bmc.2015.10.002
BindingDB Entry DOI: 10.7270/Q2NG4SGN
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50258896
PNG
(CHEMBL4060569 | US11419874, TAK-915)
Show SMILES COC[C@@H](NC(=O)N1CC(=O)Nc2cc(OC)cnc12)c1ccc(OC(F)(F)F)c(F)c1 |r|
Show InChI InChI=1S/C19H18F4N4O5/c1-30-9-14(10-3-4-15(12(20)5-10)32-19(21,22)23)26-18(29)27-8-16(28)25-13-6-11(31-2)7-24-17(13)27/h3-7,14H,8-9H2,1-2H3,(H,25,28)(H,26,29)/t14-/m1/s1
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n/an/a 0.610n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay


J Med Chem 60: 7677-7702 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00807
BindingDB Entry DOI: 10.7270/Q2P271JR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50180268
PNG
(CHEMBL3814662)
Show SMILES O=c1c(OCCN2CCn3c2nc2ccccc32)cn(CC2CC2)nc1-c1ccnn1-c1ccccc1
Show InChI InChI=1S/C28H27N7O2/c36-27-25(37-17-16-32-14-15-34-23-9-5-4-8-22(23)30-28(32)34)19-33(18-20-10-11-20)31-26(27)24-12-13-29-35(24)21-6-2-1-3-7-21/h1-9,12-13,19-20H,10-11,14-18H2
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n/an/a 0.760n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human full length PDE10A2 expressed in African green monkey COS7 cells using [3H]cGMP as substrate preincubated for 30 mins followed by...


Bioorg Med Chem 24: 3447-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.049
BindingDB Entry DOI: 10.7270/Q2H9974G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50129266
PNG
(CHEMBL3629541)
Show SMILES COc1cn(nc(-c2ccnn2-c2ccccc2)c1=O)-c1ccc(cc1F)N1CCCC1=O
Show InChI InChI=1S/C24H20FN5O3/c1-33-21-15-29(19-10-9-17(14-18(19)25)28-13-5-8-22(28)31)27-23(24(21)32)20-11-12-26-30(20)16-6-3-2-4-7-16/h2-4,6-7,9-12,14-15H,5,8,13H2,1H3
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n/an/a 0.790n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human PDE10A2 expressed in COS-7 cells using [3H]cGMP as substrate assessed as substrate hydrolysis after 60 mins by scintillation prox...


Bioorg Med Chem 23: 7138-49 (2015)


Article DOI: 10.1016/j.bmc.2015.10.002
BindingDB Entry DOI: 10.7270/Q2NG4SGN
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50180271
PNG
(CHEMBL3814601)
Show SMILES Cn1c(CCCOc2cn(CC3CC3)nc(-c3ccnn3-c3ccccc3)c2=O)nc2ccccc12
Show InChI InChI=1S/C28H28N6O2/c1-32-23-11-6-5-10-22(23)30-26(32)12-7-17-36-25-19-33(18-20-13-14-20)31-27(28(25)35)24-15-16-29-34(24)21-8-3-2-4-9-21/h2-6,8-11,15-16,19-20H,7,12-14,17-18H2,1H3
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n/an/a 0.810n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human full length PDE10A2 expressed in African green monkey COS7 cells using [3H]cGMP as substrate preincubated for 30 mins followed by...


Bioorg Med Chem 24: 3447-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.049
BindingDB Entry DOI: 10.7270/Q2H9974G
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50129267
PNG
(CHEMBL3629540)
Show SMILES COc1cn(nc(-c2ccnn2-c2ccccc2)c1=O)-c1ccc(cc1F)N1CCOC1=O
Show InChI InChI=1S/C23H18FN5O4/c1-32-20-14-28(18-8-7-16(13-17(18)24)27-11-12-33-23(27)31)26-21(22(20)30)19-9-10-25-29(19)15-5-3-2-4-6-15/h2-10,13-14H,11-12H2,1H3
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n/an/a 0.940n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human PDE10A2 expressed in COS-7 cells using [3H]cGMP as substrate assessed as substrate hydrolysis after 60 mins by scintillation prox...


Bioorg Med Chem 23: 7138-49 (2015)


Article DOI: 10.1016/j.bmc.2015.10.002
BindingDB Entry DOI: 10.7270/Q2NG4SGN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM107767
PNG
(US11419874, PF-05180999 | 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 1n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay


J Med Chem 60: 7677-7702 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00807
BindingDB Entry DOI: 10.7270/Q2P271JR
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50258930
PNG
(CHEMBL4102321)
Show SMILES COC[C@@H](NC(=O)N1CC(=O)Nc2cc(OC)cnc12)c1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C19H19F3N4O5/c1-29-10-15(11-3-5-12(6-4-11)31-19(20,21)22)25-18(28)26-9-16(27)24-14-7-13(30-2)8-23-17(14)26/h3-8,15H,9-10H2,1-2H3,(H,24,27)(H,25,28)/t15-/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay


J Med Chem 60: 7677-7702 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00807
BindingDB Entry DOI: 10.7270/Q2P271JR
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50258926
PNG
(CHEMBL4064402)
Show SMILES COCC(NC(=O)N1CC(=O)Nc2cc(OC)cnc12)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C19H19F3N4O5/c1-29-10-15(11-3-5-12(6-4-11)31-19(20,21)22)25-18(28)26-9-16(27)24-14-7-13(30-2)8-23-17(14)26/h3-8,15H,9-10H2,1-2H3,(H,24,27)(H,25,28)
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n/an/a 2.80n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay


J Med Chem 60: 7677-7702 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00807
BindingDB Entry DOI: 10.7270/Q2P271JR
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50258929
PNG
(CHEMBL4072982)
Show SMILES COCC(NC(=O)N1CC(=O)Nc2cc(cnc12)C1CC1)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C21H21F3N4O4/c1-31-11-17(13-4-6-15(7-5-13)32-21(22,23)24)27-20(30)28-10-18(29)26-16-8-14(12-2-3-12)9-25-19(16)28/h4-9,12,17H,2-3,10-11H2,1H3,(H,26,29)(H,27,30)
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n/an/a 3.5n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay


J Med Chem 60: 7677-7702 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00807
BindingDB Entry DOI: 10.7270/Q2P271JR
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50180269
PNG
(CHEMBL3814367)
Show SMILES Cn1c(OCCOc2cn(CC3CC3)nc(-c3ccnn3-c3ccccc3)c2=O)nc2ccccc12
Show InChI InChI=1S/C27H26N6O3/c1-31-22-10-6-5-9-21(22)29-27(31)36-16-15-35-24-18-32(17-19-11-12-19)30-25(26(24)34)23-13-14-28-33(23)20-7-3-2-4-8-20/h2-10,13-14,18-19H,11-12,15-17H2,1H3
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n/an/a 4.10n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human full length PDE10A2 expressed in African green monkey COS7 cells using [3H]cGMP as substrate preincubated for 30 mins followed by...


Bioorg Med Chem 24: 3447-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.049
BindingDB Entry DOI: 10.7270/Q2H9974G
More data for this
Ligand-Target Pair
cGMP-dependent 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



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of PDE2A (unknown origin) using [3H]cGMP as substrate after 30 mins by scintillation proximity assay


J Med Chem 60: 7677-7702 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00807
BindingDB Entry DOI: 10.7270/Q2P271JR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50367855
PNG
(CHEMBL4175929)
Show SMILES Cn1cc(cn1)-c1ccc(cc1)S(=O)(=O)N1CCC(CC1)Nc1ccc(cn1)C(F)(F)F
Show InChI InChI=1S/C21H22F3N5O2S/c1-28-14-16(12-26-28)15-2-5-19(6-3-15)32(30,31)29-10-8-18(9-11-29)27-20-7-4-17(13-25-20)21(22,23)24/h2-7,12-14,18H,8-11H2,1H3,(H,25,27)
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n/an/a 5.80n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human CDK2/CCNA2 (04 to 103 residues) pre-incubated for 5 mins before addition of histone H1 substrate and [gamma-33P]ATP an...


J Med Chem 61: 7710-7728 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00683
BindingDB Entry DOI: 10.7270/Q2HX1G6F
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50258894
PNG
(CHEMBL4067117)
Show SMILES COCC(NC(=O)N1CC(=O)Nc2cc(OC)cnc12)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C19H19F3N4O4/c1-29-10-15(11-3-5-12(6-4-11)19(20,21)22)25-18(28)26-9-16(27)24-14-7-13(30-2)8-23-17(14)26/h3-8,15H,9-10H2,1-2H3,(H,24,27)(H,25,28)
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n/an/a 7.20n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full-length His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mi...


J Med Chem 60: 7677-7702 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00807
BindingDB Entry DOI: 10.7270/Q2P271JR
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50258894
PNG
(CHEMBL4067117)
Show SMILES COCC(NC(=O)N1CC(=O)Nc2cc(OC)cnc12)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C19H19F3N4O4/c1-29-10-15(11-3-5-12(6-4-11)19(20,21)22)25-18(28)26-9-16(27)24-14-7-13(30-2)8-23-17(14)26/h3-8,15H,9-10H2,1-2H3,(H,24,27)(H,25,28)
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n/an/a 7.20n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay


J Med Chem 60: 7677-7702 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00807
BindingDB Entry DOI: 10.7270/Q2P271JR
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50258923
PNG
(CHEMBL4085207)
Show SMILES COCC(NC(=O)N1CC(=O)Nc2cc(C)cnc12)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C19H19F3N4O4/c1-11-7-14-17(23-8-11)26(9-16(27)24-14)18(28)25-15(10-29-2)12-3-5-13(6-4-12)30-19(20,21)22/h3-8,15H,9-10H2,1-2H3,(H,24,27)(H,25,28)
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n/an/a 8.70n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay


J Med Chem 60: 7677-7702 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00807
BindingDB Entry DOI: 10.7270/Q2P271JR
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 13/Cyclin-K


(Homo sapiens (Human))
BDBM50367676
PNG
(CHEMBL4160662)
Show SMILES Cn1cc(ccc1=O)-c1ccc(cc1)N([C@H]1CC[C@@H](CC1)Nc1ccc(cn1)C#N)C(=O)NCc1ccccc1 |r,wU:15.16,wD:18.23,(17.35,-24.38,;18.11,-25.71,;19.66,-25.71,;20.43,-27.05,;19.66,-28.38,;18.11,-28.38,;17.35,-27.05,;15.8,-27.05,;21.97,-27.05,;22.74,-28.38,;24.28,-28.38,;25.05,-27.05,;24.28,-25.71,;22.74,-25.71,;26.6,-27.05,;27.37,-25.71,;26.6,-24.38,;27.37,-23.04,;28.91,-23.04,;29.68,-24.38,;28.91,-25.71,;29.68,-21.71,;31.22,-21.71,;31.99,-20.37,;33.54,-20.37,;34.3,-21.71,;33.54,-23.04,;31.99,-23.04,;35.85,-21.71,;37.39,-21.71,;27.37,-28.38,;26.6,-29.71,;28.91,-28.38,;29.68,-29.71,;31.22,-29.71,;31.99,-28.38,;33.54,-28.38,;34.3,-29.71,;33.54,-31.05,;31.99,-31.05,)|
Show InChI InChI=1S/C32H32N6O2/c1-37-22-26(10-18-31(37)39)25-8-13-28(14-9-25)38(32(40)35-20-23-5-3-2-4-6-23)29-15-11-27(12-16-29)36-30-17-7-24(19-33)21-34-30/h2-10,13-14,17-18,21-22,27,29H,11-12,15-16,20H2,1H3,(H,34,36)(H,35,40)/t27-,29-
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n/an/a 10n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged human full-length CDK13 (1 to 1512 residues)/N-terminal His-tagged CycK (1 to 580 residues) expressed in Sf9 cel...


J Med Chem 61: 7710-7728 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00683
BindingDB Entry DOI: 10.7270/Q2HX1G6F
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50367737
PNG
(CHEMBL4173631)
Show SMILES Cn1cc(cn1)-c1ccc(cc1)S(=O)(=O)N1CCC(CC1)Nc1ccc(cn1)C#N
Show InChI InChI=1S/C21H22N6O2S/c1-26-15-18(14-24-26)17-3-5-20(6-4-17)30(28,29)27-10-8-19(9-11-27)25-21-7-2-16(12-22)13-23-21/h2-7,13-15,19H,8-11H2,1H3,(H,23,25)
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n/an/a 10n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human CDK2/CCNA2 (04 to 103 residues) pre-incubated for 5 mins before addition of histone H1 substrate and [gamma-33P]ATP an...


J Med Chem 61: 7710-7728 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00683
BindingDB Entry DOI: 10.7270/Q2HX1G6F
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 12


(Homo sapiens)
BDBM50367857
PNG
(CHEMBL4159417)
Show SMILES CC(=O)N([C@H]1CC[C@@H](CC1)Nc1ncc2ccccc2n1)c1ccc(cc1)-c1cnn(C)c1 |r,wU:4.3,wD:7.10,(61.19,-8.94,;59.85,-9.71,;58.52,-8.94,;59.85,-11.25,;58.51,-12.02,;58.51,-13.56,;57.18,-14.32,;55.86,-13.55,;55.83,-12.02,;57.18,-11.24,;54.52,-14.32,;53.19,-13.56,;51.85,-14.33,;50.51,-13.56,;50.51,-12.01,;49.19,-11.25,;49.18,-9.72,;50.51,-8.95,;51.84,-9.71,;51.84,-11.24,;53.18,-12.01,;61.19,-12.03,;61.17,-13.56,;62.51,-14.33,;63.84,-13.57,;63.84,-12.02,;62.51,-11.25,;65.18,-14.34,;65.34,-15.87,;66.85,-16.19,;67.62,-14.85,;69.15,-14.69,;66.59,-13.71,)|
Show InChI InChI=1S/C26H28N6O/c1-18(33)32(23-11-7-19(8-12-23)21-16-28-31(2)17-21)24-13-9-22(10-14-24)29-26-27-15-20-5-3-4-6-25(20)30-26/h3-8,11-12,15-17,22,24H,9-10,13-14H2,1-2H3,(H,27,29,30)/t22-,24-
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n/an/a 13n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged human full-length CDK12 (1 to 1490 residues)/N-terminal His-tagged CycK (1 to 580 residues) expressed in Sf9 cel...


J Med Chem 61: 7710-7728 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00683
BindingDB Entry DOI: 10.7270/Q2HX1G6F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-T1/Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human CDK9/CycT1 (04 to 110 residues) assessed as reduction in ATP-dependent ULight-4E-BP1 (Thr37/Thr46) substrate peptide p...


J Med Chem 61: 7710-7728 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00683
BindingDB Entry DOI: 10.7270/Q2HX1G6F
More data for this
Ligand-Target Pair
Cyclin-C


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human CDK8/CycC (04 to 109 residues) using kinase tracer 236 probe incubated for 60 mins by TR-FRET assay


J Med Chem 61: 7710-7728 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00683
BindingDB Entry DOI: 10.7270/Q2HX1G6F
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50258932
PNG
(CHEMBL4098223)
Show SMILES COCC(NC(=O)N1CC(=O)Nc2cccnc12)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C18H17F3N4O4/c1-28-10-14(11-4-6-12(7-5-11)29-18(19,20)21)24-17(27)25-9-15(26)23-13-3-2-8-22-16(13)25/h2-8,14H,9-10H2,1H3,(H,23,26)(H,24,27)
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n/an/a 19n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay


J Med Chem 60: 7677-7702 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00807
BindingDB Entry DOI: 10.7270/Q2P271JR
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50258899
PNG
(CHEMBL4079459)
Show SMILES CCC(NC(=O)c1cc(=O)[nH]c2cccnc12)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C19H16F3N3O3/c1-2-14(11-5-7-12(8-6-11)28-19(20,21)22)25-18(27)13-10-16(26)24-15-4-3-9-23-17(13)15/h3-10,14H,2H2,1H3,(H,24,26)(H,25,27)
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n/an/a 21n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay


J Med Chem 60: 7677-7702 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00807
BindingDB Entry DOI: 10.7270/Q2P271JR
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50367857
PNG
(CHEMBL4159417)
Show SMILES CC(=O)N([C@H]1CC[C@@H](CC1)Nc1ncc2ccccc2n1)c1ccc(cc1)-c1cnn(C)c1 |r,wU:4.3,wD:7.10,(61.19,-8.94,;59.85,-9.71,;58.52,-8.94,;59.85,-11.25,;58.51,-12.02,;58.51,-13.56,;57.18,-14.32,;55.86,-13.55,;55.83,-12.02,;57.18,-11.24,;54.52,-14.32,;53.19,-13.56,;51.85,-14.33,;50.51,-13.56,;50.51,-12.01,;49.19,-11.25,;49.18,-9.72,;50.51,-8.95,;51.84,-9.71,;51.84,-11.24,;53.18,-12.01,;61.19,-12.03,;61.17,-13.56,;62.51,-14.33,;63.84,-13.57,;63.84,-12.02,;62.51,-11.25,;65.18,-14.34,;65.34,-15.87,;66.85,-16.19,;67.62,-14.85,;69.15,-14.69,;66.59,-13.71,)|
Show InChI InChI=1S/C26H28N6O/c1-18(33)32(23-11-7-19(8-12-23)21-16-28-31(2)17-21)24-13-9-22(10-14-24)29-26-27-15-20-5-3-4-6-25(20)30-26/h3-8,11-12,15-17,22,24H,9-10,13-14H2,1-2H3,(H,27,29,30)/t22-,24-
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n/an/a 24n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human CDK2/CCNA2 (04 to 103 residues) pre-incubated for 5 mins before addition of histone H1 substrate and [gamma-33P]ATP an...


J Med Chem 61: 7710-7728 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00683
BindingDB Entry DOI: 10.7270/Q2HX1G6F
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50258933
PNG
(CHEMBL4068452)
Show SMILES CC(C)(O)C(NC(=O)N1CC(=O)Nc2cccnc12)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C19H19F3N4O4/c1-18(2,29)15(11-5-7-12(8-6-11)30-19(20,21)22)25-17(28)26-10-14(27)24-13-4-3-9-23-16(13)26/h3-9,15,29H,10H2,1-2H3,(H,24,27)(H,25,28)
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n/an/a 24n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay


J Med Chem 60: 7677-7702 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00807
BindingDB Entry DOI: 10.7270/Q2P271JR
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50180272
PNG
(CHEMBL3814223)
Show SMILES Cn1c(CCOc2cn(CC3CC3)nc(-c3ccnn3-c3ccccc3)c2=O)nc2ccccc12
Show InChI InChI=1S/C27H26N6O2/c1-31-22-10-6-5-9-21(22)29-25(31)14-16-35-24-18-32(17-19-11-12-19)30-26(27(24)34)23-13-15-28-33(23)20-7-3-2-4-8-20/h2-10,13,15,18-19H,11-12,14,16-17H2,1H3
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n/an/a 25n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human full length PDE10A2 expressed in African green monkey COS7 cells using [3H]cGMP as substrate preincubated for 30 mins followed by...


Bioorg Med Chem 24: 3447-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.049
BindingDB Entry DOI: 10.7270/Q2H9974G
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50258921
PNG
(CHEMBL4097310)
Show SMILES CS(=O)(=O)CC(NC(=O)N1CC(=O)Nc2cccnc12)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C18H17F3N4O5S/c1-31(28,29)10-14(11-4-6-12(7-5-11)30-18(19,20)21)24-17(27)25-9-15(26)23-13-3-2-8-22-16(13)25/h2-8,14H,9-10H2,1H3,(H,23,26)(H,24,27)
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n/an/a 29n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay


J Med Chem 60: 7677-7702 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00807
BindingDB Entry DOI: 10.7270/Q2P271JR
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50367955
PNG
(CHEMBL4174716)
Show SMILES Cn1cc(cn1)-c1ccc(cc1)N([C@H]1CC[C@@H](CC1)Nc1ccc(cn1)C#N)S(C)(=O)=O |r,wU:13.14,wD:16.21,(31.03,-25.96,;29.49,-26.06,;28.51,-24.88,;27.08,-25.45,;27.17,-26.98,;28.67,-27.36,;25.77,-24.62,;25.84,-23.08,;24.54,-22.26,;23.17,-22.98,;23.11,-24.52,;24.41,-25.34,;21.86,-22.15,;20.54,-22.94,;20.56,-24.48,;19.23,-25.27,;17.89,-24.52,;17.87,-22.98,;19.19,-22.19,;16.57,-25.3,;15.22,-24.55,;13.9,-25.34,;12.55,-24.58,;12.53,-23.04,;13.86,-22.26,;15.2,-23.01,;11.19,-22.29,;9.84,-21.53,;21.93,-20.61,;23.25,-19.82,;20.58,-19.86,;21.53,-19.11,)|
Show InChI InChI=1S/C23H26N6O2S/c1-28-16-19(15-26-28)18-4-8-21(9-5-18)29(32(2,30)31)22-10-6-20(7-11-22)27-23-12-3-17(13-24)14-25-23/h3-5,8-9,12,14-16,20,22H,6-7,10-11H2,1-2H3,(H,25,27)/t20-,22-
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n/an/a 31n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human CDK2/CCNA2 (04 to 103 residues) pre-incubated for 5 mins before addition of histone H1 substrate and [gamma-33P]ATP an...


J Med Chem 61: 7710-7728 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00683
BindingDB Entry DOI: 10.7270/Q2HX1G6F
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50367873
PNG
(CHEMBL4169139)
Show SMILES Cn1cc(cn1)-c1ccc(cc1)S(=O)(=O)N1CCC(CC1)Nc1cc(ccn1)C#N
Show InChI InChI=1S/C21H22N6O2S/c1-26-15-18(14-24-26)17-2-4-20(5-3-17)30(28,29)27-10-7-19(8-11-27)25-21-12-16(13-22)6-9-23-21/h2-6,9,12,14-15,19H,7-8,10-11H2,1H3,(H,23,25)
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n/an/a 32n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human CDK2/CCNA2 (04 to 103 residues) pre-incubated for 5 mins before addition of histone H1 substrate and [gamma-33P]ATP an...


J Med Chem 61: 7710-7728 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00683
BindingDB Entry DOI: 10.7270/Q2HX1G6F
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50258925
PNG
(CHEMBL4093680)
Show SMILES COCC(NC(=O)N1CC(=O)Nc2cc(Cl)cnc12)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C18H16ClF3N4O4/c1-29-9-14(10-2-4-12(5-3-10)30-18(20,21)22)25-17(28)26-8-15(27)24-13-6-11(19)7-23-16(13)26/h2-7,14H,8-9H2,1H3,(H,24,27)(H,25,28)
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n/an/a 33n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay


J Med Chem 60: 7677-7702 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00807
BindingDB Entry DOI: 10.7270/Q2P271JR
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50258922
PNG
(CHEMBL4082199)
Show SMILES COCC(NC(=O)N1CC(=O)Nc2ccc(C)nc12)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C19H19F3N4O4/c1-11-3-8-14-17(23-11)26(9-16(27)24-14)18(28)25-15(10-29-2)12-4-6-13(7-5-12)30-19(20,21)22/h3-8,15H,9-10H2,1-2H3,(H,24,27)(H,25,28)
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n/an/a 40n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay


J Med Chem 60: 7677-7702 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00807
BindingDB Entry DOI: 10.7270/Q2P271JR
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50258912
PNG
(CHEMBL4078948)
Show SMILES CCC(NC(=O)N1CC(=O)Nc2cccnc12)c1ccc(OC(F)(F)F)c(F)c1
Show InChI InChI=1S/C18H16F4N4O3/c1-2-12(10-5-6-14(11(19)8-10)29-18(20,21)22)25-17(28)26-9-15(27)24-13-4-3-7-23-16(13)26/h3-8,12H,2,9H2,1H3,(H,24,27)(H,25,28)
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n/an/a 42n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay


J Med Chem 60: 7677-7702 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00807
BindingDB Entry DOI: 10.7270/Q2P271JR
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 12


(Homo sapiens)
BDBM50367957
PNG
(CHEMBL4174715)
Show SMILES Cn1ccc(cc1=O)-c1ccc(cc1)N([C@H]1CC[C@@H](CC1)Nc1ccc(cn1)C#N)C(=O)NCc1ccccc1 |r,wU:15.16,wD:18.23,(13.41,-28.38,;14.96,-28.38,;15.73,-29.72,;17.27,-29.72,;18.04,-28.38,;17.27,-27.05,;15.73,-27.05,;14.96,-25.71,;19.58,-28.38,;20.35,-29.72,;21.9,-29.72,;22.67,-28.38,;21.9,-27.05,;20.35,-27.05,;24.21,-28.38,;24.98,-27.05,;24.21,-25.71,;24.98,-24.38,;26.52,-24.38,;27.29,-25.71,;26.52,-27.05,;27.29,-23.04,;28.84,-23.04,;29.6,-21.71,;31.15,-21.71,;31.92,-23.04,;31.15,-24.38,;29.6,-24.38,;33.46,-23.04,;35.01,-23.04,;24.98,-29.72,;24.21,-31.05,;26.52,-29.72,;27.29,-31.05,;28.84,-31.05,;29.6,-29.72,;31.15,-29.72,;31.92,-31.05,;31.15,-32.38,;29.6,-32.38,)|
Show InChI InChI=1S/C32H32N6O2/c1-37-18-17-26(19-31(37)39)25-8-12-28(13-9-25)38(32(40)35-21-23-5-3-2-4-6-23)29-14-10-27(11-15-29)36-30-16-7-24(20-33)22-34-30/h2-9,12-13,16-19,22,27,29H,10-11,14-15,21H2,1H3,(H,34,36)(H,35,40)/t27-,29-
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n/an/a 44n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged human full-length CDK12 (1 to 1490 residues)/N-terminal His-tagged CycK (1 to 580 residues) expressed in Sf9 cel...


J Med Chem 61: 7710-7728 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00683
BindingDB Entry DOI: 10.7270/Q2HX1G6F
More data for this
Ligand-Target Pair
Cyclin-K/Cyclin-dependent kinase 12


(Homo sapiens (Human))
BDBM50367676
PNG
(CHEMBL4160662)
Show SMILES Cn1cc(ccc1=O)-c1ccc(cc1)N([C@H]1CC[C@@H](CC1)Nc1ccc(cn1)C#N)C(=O)NCc1ccccc1 |r,wU:15.16,wD:18.23,(17.35,-24.38,;18.11,-25.71,;19.66,-25.71,;20.43,-27.05,;19.66,-28.38,;18.11,-28.38,;17.35,-27.05,;15.8,-27.05,;21.97,-27.05,;22.74,-28.38,;24.28,-28.38,;25.05,-27.05,;24.28,-25.71,;22.74,-25.71,;26.6,-27.05,;27.37,-25.71,;26.6,-24.38,;27.37,-23.04,;28.91,-23.04,;29.68,-24.38,;28.91,-25.71,;29.68,-21.71,;31.22,-21.71,;31.99,-20.37,;33.54,-20.37,;34.3,-21.71,;33.54,-23.04,;31.99,-23.04,;35.85,-21.71,;37.39,-21.71,;27.37,-28.38,;26.6,-29.71,;28.91,-28.38,;29.68,-29.71,;31.22,-29.71,;31.99,-28.38,;33.54,-28.38,;34.3,-29.71,;33.54,-31.05,;31.99,-31.05,)|
Show InChI InChI=1S/C32H32N6O2/c1-37-22-26(10-18-31(37)39)25-8-13-28(14-9-25)38(32(40)35-20-23-5-3-2-4-6-23)29-15-11-27(12-16-29)36-30-17-7-24(19-33)21-34-30/h2-10,13-14,17-18,21-22,27,29H,11-12,15-16,20H2,1H3,(H,34,36)(H,35,40)/t27-,29-
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n/an/a 52n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged human full-length CDK12 (1 to 1490 residues)/N-terminal His-tagged CycK (1 to 580 residues) expressed in Sf9 cel...


J Med Chem 61: 7710-7728 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00683
BindingDB Entry DOI: 10.7270/Q2HX1G6F
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 12


(Homo sapiens)
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 53n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged human full-length CDK12 (1 to 1490 residues)/N-terminal His-tagged CycK (1 to 580 residues) expressed in Sf9 cel...


J Med Chem 61: 7710-7728 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00683
BindingDB Entry DOI: 10.7270/Q2HX1G6F
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50258266
PNG
(CHEMBL4088107)
Show SMILES CCC(NC(=O)c1cnn2cc(C)cnc12)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C18H17F3N4O2/c1-3-15(12-4-6-13(7-5-12)27-18(19,20)21)24-17(26)14-9-23-25-10-11(2)8-22-16(14)25/h4-10,15H,3H2,1-2H3,(H,24,26)
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n/an/a 53n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay


J Med Chem 60: 7677-7702 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00807
BindingDB Entry DOI: 10.7270/Q2P271JR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 13/Cyclin-K


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 57n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged human full-length CDK13 (1 to 1512 residues)/N-terminal His-tagged CycK (1 to 580 residues) expressed in Sf9 cel...


J Med Chem 61: 7710-7728 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00683
BindingDB Entry DOI: 10.7270/Q2HX1G6F
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 12


(Homo sapiens)
BDBM50367685
PNG
(CHEMBL4172363)
Show SMILES O=C(NCc1ccccc1)N([C@H]1CC[C@@H](CC1)Nc1ccc(cn1)C#N)c1ccc(cc1)-c1cccnc1 |r,wU:11.11,wD:14.18,(23.87,-32.62,;24.64,-31.28,;26.18,-31.28,;26.95,-32.62,;28.49,-32.62,;29.26,-31.28,;30.81,-31.28,;31.58,-32.62,;30.81,-33.95,;29.26,-33.95,;23.87,-29.95,;24.64,-28.61,;23.87,-27.28,;24.64,-25.95,;26.18,-25.95,;26.95,-27.28,;26.18,-28.61,;26.95,-24.61,;28.49,-24.61,;29.26,-23.28,;30.81,-23.28,;31.58,-24.61,;30.81,-25.95,;29.26,-25.95,;33.12,-24.61,;34.66,-24.61,;22.32,-29.95,;21.56,-31.28,;20.01,-31.28,;19.24,-29.95,;20.01,-28.61,;21.56,-28.61,;17.7,-29.95,;16.93,-31.28,;15.39,-31.28,;14.61,-29.95,;15.39,-28.61,;16.93,-28.61,)|
Show InChI InChI=1S/C31H30N6O/c32-19-24-8-17-30(34-21-24)36-27-11-15-29(16-12-27)37(31(38)35-20-23-5-2-1-3-6-23)28-13-9-25(10-14-28)26-7-4-18-33-22-26/h1-10,13-14,17-18,21-22,27,29H,11-12,15-16,20H2,(H,34,36)(H,35,38)/t27-,29-
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n/an/a 59n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged human full-length CDK12 (1 to 1490 residues)/N-terminal His-tagged CycK (1 to 580 residues) expressed in Sf9 cel...


J Med Chem 61: 7710-7728 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00683
BindingDB Entry DOI: 10.7270/Q2HX1G6F
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50258914
PNG
(CHEMBL4081720)
Show SMILES COCCC(NC(=O)N1CC(=O)Nc2cccnc12)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C19H19F3N4O4/c1-29-10-8-14(12-4-6-13(7-5-12)30-19(20,21)22)25-18(28)26-11-16(27)24-15-3-2-9-23-17(15)26/h2-7,9,14H,8,10-11H2,1H3,(H,24,27)(H,25,28)
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n/an/a 62n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay


J Med Chem 60: 7677-7702 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00807
BindingDB Entry DOI: 10.7270/Q2P271JR
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 12


(Homo sapiens)
BDBM50367845
PNG
(CHEMBL4173254)
Show SMILES Cn1cc(cn1)-c1ccc(cc1)N([C@H]1CC[C@@H](CC1)Nc1ccc(cn1)C#N)C(=O)NCc1ccccc1 |r,wU:13.14,wD:16.21,(33.38,-26.71,;31.84,-26.8,;30.86,-25.61,;29.43,-26.18,;29.52,-27.71,;31.01,-28.09,;28.14,-25.34,;28.21,-23.81,;26.91,-22.98,;25.54,-23.69,;25.48,-25.23,;26.77,-26.05,;24.24,-22.86,;22.92,-23.64,;22.93,-25.18,;21.6,-25.96,;20.26,-25.2,;20.25,-23.66,;21.58,-22.88,;18.94,-25.98,;17.6,-25.22,;16.28,-26,;14.94,-25.24,;14.93,-23.7,;16.25,-22.92,;17.59,-23.68,;13.59,-22.94,;12.25,-22.18,;24.31,-21.33,;25.64,-20.55,;22.97,-20.56,;21.65,-21.34,;20.3,-20.58,;20.29,-19.03,;18.94,-18.27,;17.61,-19.06,;17.62,-20.61,;18.97,-21.37,)|
Show InChI InChI=1S/C30H31N7O/c1-36-21-25(20-34-36)24-8-12-27(13-9-24)37(30(38)33-18-22-5-3-2-4-6-22)28-14-10-26(11-15-28)35-29-16-7-23(17-31)19-32-29/h2-9,12-13,16,19-21,26,28H,10-11,14-15,18H2,1H3,(H,32,35)(H,33,38)/t26-,28-
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n/an/a 63n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged human full-length CDK12 (1 to 1490 residues)/N-terminal His-tagged CycK (1 to 580 residues) expressed in Sf9 cel...


J Med Chem 61: 7710-7728 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00683
BindingDB Entry DOI: 10.7270/Q2HX1G6F
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 12


(Homo sapiens)
BDBM50367707
PNG
(CHEMBL4167916)
Show SMILES O=C(NCc1ccccc1)N([C@H]1CC[C@@H](CC1)Nc1ccc(cn1)C#N)c1ccccc1 |r,wU:11.11,wD:14.18,(25.33,-38.6,;25.33,-37.05,;26.66,-36.28,;27.99,-37.05,;29.32,-36.28,;29.32,-34.75,;30.66,-33.97,;31.99,-34.75,;31.99,-36.28,;30.66,-37.05,;23.99,-36.28,;22.66,-37.05,;22.66,-38.6,;21.33,-39.36,;20,-38.6,;20,-37.05,;21.33,-36.28,;18.67,-39.36,;17.34,-38.6,;16,-39.36,;14.67,-38.6,;14.67,-37.05,;16,-36.28,;17.34,-37.05,;13.34,-36.28,;12,-35.51,;23.99,-34.75,;22.66,-33.97,;22.66,-32.44,;23.99,-31.67,;25.33,-32.44,;25.33,-33.97,)|
Show InChI InChI=1S/C26H27N5O/c27-17-21-11-16-25(28-19-21)30-22-12-14-24(15-13-22)31(23-9-5-2-6-10-23)26(32)29-18-20-7-3-1-4-8-20/h1-11,16,19,22,24H,12-15,18H2,(H,28,30)(H,29,32)/t22-,24-
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n/an/a 63n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged human full-length CDK12 (1 to 1490 residues)/N-terminal His-tagged CycK (1 to 580 residues) expressed in Sf9 cel...


J Med Chem 61: 7710-7728 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00683
BindingDB Entry DOI: 10.7270/Q2HX1G6F
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50258919
PNG
(CHEMBL4089589)
Show SMILES OCC(NC(=O)N1CC(=O)Nc2cccnc12)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C17H15F3N4O4/c18-17(19,20)28-11-5-3-10(4-6-11)13(9-25)23-16(27)24-8-14(26)22-12-2-1-7-21-15(12)24/h1-7,13,25H,8-9H2,(H,22,26)(H,23,27)
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n/an/a 65n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay


J Med Chem 60: 7677-7702 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00807
BindingDB Entry DOI: 10.7270/Q2P271JR
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50258902
PNG
(CHEMBL4073981)
Show SMILES CCC(NC(=O)N1CC(=O)Nc2cccnc12)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C18H17F3N4O2/c1-2-13(11-5-7-12(8-6-11)18(19,20)21)24-17(27)25-10-15(26)23-14-4-3-9-22-16(14)25/h3-9,13H,2,10H2,1H3,(H,23,26)(H,24,27)
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n/an/a 72n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay


J Med Chem 60: 7677-7702 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00807
BindingDB Entry DOI: 10.7270/Q2P271JR
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50258927
PNG
(CHEMBL4085934)
Show SMILES COCC(NC(=O)N1CC(=O)Nc2cc(OC(C)C)cnc12)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C21H23F3N4O5/c1-12(2)32-15-8-16-19(25-9-15)28(10-18(29)26-16)20(30)27-17(11-31-3)13-4-6-14(7-5-13)33-21(22,23)24/h4-9,12,17H,10-11H2,1-3H3,(H,26,29)(H,27,30)
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n/an/a 77n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay


J Med Chem 60: 7677-7702 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00807
BindingDB Entry DOI: 10.7270/Q2P271JR
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50258898
PNG
(CHEMBL4064344)
Show SMILES CCC(NC(=O)N1CC(=O)Nc2cccnc12)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C18H17F3N4O3/c1-2-13(11-5-7-12(8-6-11)28-18(19,20)21)24-17(27)25-10-15(26)23-14-4-3-9-22-16(14)25/h3-9,13H,2,10H2,1H3,(H,23,26)(H,24,27)
PDB

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n/an/a 78n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay


J Med Chem 60: 7677-7702 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00807
BindingDB Entry DOI: 10.7270/Q2P271JR
More data for this
Ligand-Target Pair
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