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Compile Data Set for Download or QSAR

Found 187 hits with Last Name = 'kang' and Initial = 'z'   
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
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)
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 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))
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))
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
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
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)
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)
Phosphodiesterase Type 10 (PDE10A)


(Rattus norvegicus (rat))
BDBM50350800
PNG
(CHEMBL1819135)
Show SMILES COc1cc2ncnc(-c3cccnc3)c2cc1OCCc1ccc2ccccc2n1
Show InChI InChI=1S/C25H20N4O2/c1-30-23-14-22-20(25(28-16-27-22)18-6-4-11-26-15-18)13-24(23)31-12-10-19-9-8-17-5-2-3-7-21(17)29-19/h2-9,11,13-16H,10,12H2,1H3
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n/an/a 5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat PDE10A expressed in Sf9 cells using [3H]cAMP after 30 mins by scintillation proximity assay


J Med Chem 54: 4536-47 (2011)


Article DOI: 10.1021/jm2001508
BindingDB Entry DOI: 10.7270/Q2PN961Q
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (Human))
BDBM50155213
PNG
(1-(5-Cyclobutyl-thiazol-2-yl)-3-isoquinolin-8-yl-u...)
Show SMILES O=C(Nc1ncc(s1)C1CCC1)Nc1cccc2ccncc12
Show InChI InChI=1S/C17H16N4OS/c22-16(21-17-19-10-15(23-17)12-4-1-5-12)20-14-6-2-3-11-7-8-18-9-13(11)14/h2-3,6-10,12H,1,4-5H2,(H2,19,20,21,22)
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n/an/a 5n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay


Bioorg Med Chem Lett 14: 5521-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.006
BindingDB Entry DOI: 10.7270/Q2D50MFB
More data for this
Ligand-Target Pair
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
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (Human))
BDBM50415046
PNG
(CHEMBL583658)
Show SMILES Cc1cccc(n1)C(=O)N[C@H]1C[C@H](C1)n1cnc(NC(=O)Cc2cccc3ccccc23)c1 |r,wU:10.10,12.15,(14.65,-10.99,;14.63,-9.45,;13.28,-8.7,;13.27,-7.16,;14.59,-6.38,;15.92,-7.14,;15.95,-8.67,;17.25,-6.35,;17.24,-4.81,;18.59,-7.11,;19.92,-6.33,;20.6,-4.95,;21.99,-5.63,;21.3,-7.01,;23.45,-5.14,;23.91,-3.67,;25.45,-3.66,;25.94,-5.12,;27.27,-5.89,;27.27,-7.43,;25.93,-8.2,;28.6,-8.21,;28.59,-9.75,;29.92,-10.51,;29.92,-12.05,;28.58,-12.82,;27.25,-12.05,;25.93,-12.81,;24.6,-12.05,;24.6,-10.51,;25.93,-9.74,;27.25,-10.51,;24.7,-6.03,)|
Show InChI InChI=1S/C26H25N5O2/c1-17-6-4-11-23(28-17)26(33)29-20-13-21(14-20)31-15-24(27-16-31)30-25(32)12-19-9-5-8-18-7-2-3-10-22(18)19/h2-11,15-16,20-21H,12-14H2,1H3,(H,29,33)(H,30,32)/t20-,21+
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n/an/a 6n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK5/p25 by scintillation proximity assay


Bioorg Med Chem Lett 19: 5703-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.019
BindingDB Entry DOI: 10.7270/Q29G5P29
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (Human))
BDBM50415045
PNG
(CHEMBL571782)
Show SMILES Clc1cccc(n1)C(=O)N[C@H]1C[C@H](C1)n1cnc(NC(=O)Cc2cccc3ccccc23)c1 |r,wU:10.10,12.15,(-7.08,-11.69,;-7.1,-10.15,;-8.45,-9.39,;-8.47,-7.85,;-7.14,-7.07,;-5.81,-7.83,;-5.78,-9.36,;-4.48,-7.05,;-4.5,-5.51,;-3.14,-7.8,;-1.81,-7.02,;-1.13,-5.64,;.26,-6.32,;-.44,-7.71,;1.72,-5.83,;2.18,-4.37,;3.72,-4.35,;4.21,-5.81,;5.54,-6.58,;5.54,-8.13,;4.2,-8.89,;6.87,-8.9,;6.86,-10.44,;8.19,-11.21,;8.19,-12.74,;6.85,-13.52,;5.52,-12.74,;4.19,-13.5,;2.87,-12.74,;2.87,-11.2,;4.2,-10.44,;5.52,-11.21,;2.97,-6.73,)|
Show InChI InChI=1S/C25H22ClN5O2/c26-22-10-4-9-21(29-22)25(33)28-18-12-19(13-18)31-14-23(27-15-31)30-24(32)11-17-7-3-6-16-5-1-2-8-20(16)17/h1-10,14-15,18-19H,11-13H2,(H,28,33)(H,30,32)/t18-,19+
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n/an/a 6n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK5/p25 by scintillation proximity assay


Bioorg Med Chem Lett 19: 5703-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.019
BindingDB Entry DOI: 10.7270/Q29G5P29
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
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (Human))
BDBM50155231
PNG
(2-(1H-Benzoimidazol-5-yl)-N-(5-cyclobutyl-thiazol-...)
Show SMILES O=C(Cc1ccc2nc[nH]c2c1)Nc1ncc(s1)C1CCC1
Show InChI InChI=1S/C16H16N4OS/c21-15(7-10-4-5-12-13(6-10)19-9-18-12)20-16-17-8-14(22-16)11-2-1-3-11/h4-6,8-9,11H,1-3,7H2,(H,18,19)(H,17,20,21)
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n/an/a 7n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay


Bioorg Med Chem Lett 14: 5521-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.006
BindingDB Entry DOI: 10.7270/Q2D50MFB
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
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (Human))
BDBM50155209
PNG
(1-(5-Cyclobutyl-thiazol-2-yl)-3-isoquinolin-5-yl-u...)
Show SMILES O=C(Nc1ncc(s1)C1CCC1)Nc1cccc2cnccc12
Show InChI InChI=1S/C17H16N4OS/c22-16(21-17-19-10-15(23-17)11-3-1-4-11)20-14-6-2-5-12-9-18-8-7-13(12)14/h2,5-11H,1,3-4H2,(H2,19,20,21,22)
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n/an/a 8n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay


Bioorg Med Chem Lett 14: 5521-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.006
BindingDB Entry DOI: 10.7270/Q2D50MFB
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (Human))
BDBM50415039
PNG
(CHEMBL571780)
Show SMILES CC(=O)N[C@H]1C[C@H](C1)n1cnc(NC(=O)Cc2cccc3ccccc23)c1 |r,wU:6.8,4.3,(6.38,-30.85,;7.71,-30.06,;9.05,-30.82,;7.69,-28.52,;9.02,-27.74,;9.7,-26.36,;11.09,-27.05,;10.4,-28.43,;12.55,-26.56,;13.01,-25.09,;14.55,-25.07,;15.04,-26.53,;16.37,-27.31,;16.37,-28.85,;15.03,-29.61,;17.7,-29.62,;17.69,-31.16,;19.02,-31.93,;19.02,-33.46,;17.68,-34.24,;16.35,-33.46,;15.03,-34.22,;13.7,-33.46,;13.7,-31.92,;15.03,-31.16,;16.35,-31.93,;13.81,-27.45,)|
Show InChI InChI=1S/C21H22N4O2/c1-14(26)23-17-10-18(11-17)25-12-20(22-13-25)24-21(27)9-16-7-4-6-15-5-2-3-8-19(15)16/h2-8,12-13,17-18H,9-11H2,1H3,(H,23,26)(H,24,27)/t17-,18+
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n/an/a 8n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK5/p25 by scintillation proximity assay


Bioorg Med Chem Lett 19: 5703-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.019
BindingDB Entry DOI: 10.7270/Q29G5P29
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 3 (PDE3)


(Homo sapiens (Human))
BDBM50350802
PNG
(CHEMBL1819121)
Show SMILES COc1cc2ncnc(N3CCCC(C3)c3ccccc3)c2cc1OC
Show InChI InChI=1S/C21H23N3O2/c1-25-19-11-17-18(12-20(19)26-2)22-14-23-21(17)24-10-6-9-16(13-24)15-7-4-3-5-8-15/h3-5,7-8,11-12,14,16H,6,9-10,13H2,1-2H3
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n/an/a 8.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of PDE3A


J Med Chem 54: 4536-47 (2011)


Article DOI: 10.1021/jm2001508
BindingDB Entry DOI: 10.7270/Q2PN961Q
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50247536
PNG
(CHEMBL3769434)
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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 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
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (Human))
BDBM50415037
PNG
(CHEMBL576502)
Show SMILES COc1ccc(CC(=O)Nc2cn(cn2)[C@@H]2C[C@@H](C2)NC(C)=O)cc1 |r,wU:15.15,17.20,(2.53,9.19,;1,9.03,;.37,7.63,;-1.16,7.46,;-1.78,6.06,;-.88,4.81,;-1.51,3.41,;-.6,2.16,;.93,2.32,;-1.23,.75,;-.32,-.49,;-.8,-1.96,;.45,-2.86,;1.69,-1.96,;1.22,-.49,;.45,-4.4,;-.64,-5.49,;.45,-6.58,;1.54,-5.49,;.45,-8.12,;-.89,-8.89,;-.89,-10.43,;-2.22,-8.12,;.65,4.97,;1.28,6.38,)|
Show InChI InChI=1S/C18H22N4O3/c1-12(23)20-14-8-15(9-14)22-10-17(19-11-22)21-18(24)7-13-3-5-16(25-2)6-4-13/h3-6,10-11,14-15H,7-9H2,1-2H3,(H,20,23)(H,21,24)/t14-,15+
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n/an/a 9n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK5/p25 by scintillation proximity assay


Bioorg Med Chem Lett 19: 5703-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.019
BindingDB Entry DOI: 10.7270/Q29G5P29
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
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (Human))
BDBM50155236
PNG
(CHEMBL363954 | N-(5-Cyclobutyl-thiazol-2-yl)-2-qui...)
Show SMILES O=C(Cc1ccc2ncccc2c1)Nc1ncc(s1)C1CCC1
Show InChI InChI=1S/C18H17N3OS/c22-17(21-18-20-11-16(23-18)13-3-1-4-13)10-12-6-7-15-14(9-12)5-2-8-19-15/h2,5-9,11,13H,1,3-4,10H2,(H,20,21,22)
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n/an/a 10n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay


Bioorg Med Chem Lett 14: 5521-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.006
BindingDB Entry DOI: 10.7270/Q2D50MFB
More data for this
Ligand-Target Pair
Phosphodiesterase Type 10 (PDE10A)


(Rattus norvegicus (rat))
BDBM50350797
PNG
(CHEMBL1819132)
Show SMILES COc1cc2ncnc(N3CCCC(C3)c3ccccc3)c2cc1OCCCc1nc2ccccc2n1C
Show InChI InChI=1S/C31H33N5O2/c1-35-27-14-7-6-13-25(27)34-30(35)15-9-17-38-29-18-24-26(19-28(29)37-2)32-21-33-31(24)36-16-8-12-23(20-36)22-10-4-3-5-11-22/h3-7,10-11,13-14,18-19,21,23H,8-9,12,15-17,20H2,1-2H3
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n/an/a 10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat PDE10A expressed in Sf9 cells using [3H]cAMP after 30 mins by scintillation proximity assay


J Med Chem 54: 4536-47 (2011)


Article DOI: 10.1021/jm2001508
BindingDB Entry DOI: 10.7270/Q2PN961Q
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50247534
PNG
(CHEMBL4081035)
PDB
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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
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)
Phosphodiesterase Type 10 (PDE10A)


(Rattus norvegicus (rat))
BDBM50350801
PNG
(CHEMBL1819136)
Show SMILES COc1cc2ncn(C)c(=O)c2cc1OCCc1ccc2ccccc2n1
Show InChI InChI=1S/C21H19N3O3/c1-24-13-22-18-12-19(26-2)20(11-16(18)21(24)25)27-10-9-15-8-7-14-5-3-4-6-17(14)23-15/h3-8,11-13H,9-10H2,1-2H3
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n/an/a 12n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat PDE10A expressed in Sf9 cells using [3H]cAMP after 30 mins by scintillation proximity assay


J Med Chem 54: 4536-47 (2011)


Article DOI: 10.1021/jm2001508
BindingDB Entry DOI: 10.7270/Q2PN961Q
More data for this
Ligand-Target Pair
Phosphodiesterase Type 10 (PDE10A)


(Rattus norvegicus (rat))
BDBM50350803
PNG
(CHEMBL1819131)
Show SMILES COc1cc2ncnc(N3CCCC(C3)c3ccccc3)c2cc1OCCc1ccc2ccccc2n1
Show InChI InChI=1S/C31H30N4O2/c1-36-29-19-28-26(18-30(29)37-17-15-25-14-13-23-10-5-6-12-27(23)34-25)31(33-21-32-28)35-16-7-11-24(20-35)22-8-3-2-4-9-22/h2-6,8-10,12-14,18-19,21,24H,7,11,15-17,20H2,1H3
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n/an/a 12n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat PDE10A expressed in Sf9 cells using [3H]cAMP after 30 mins by scintillation proximity assay


J Med Chem 54: 4536-47 (2011)


Article DOI: 10.1021/jm2001508
BindingDB Entry DOI: 10.7270/Q2PN961Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (Human))
BDBM50155235
PNG
(CHEMBL186470 | N-(5-Cyclobutyl-thiazol-2-yl)-2-(2-...)
Show SMILES Cc1nc2ccc(CC(=O)Nc3ncc(s3)C3CCC3)cc2s1
Show InChI InChI=1S/C17H17N3OS2/c1-10-19-13-6-5-11(7-14(13)22-10)8-16(21)20-17-18-9-15(23-17)12-3-2-4-12/h5-7,9,12H,2-4,8H2,1H3,(H,18,20,21)
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n/an/a 12n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay


Bioorg Med Chem Lett 14: 5521-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.006
BindingDB Entry DOI: 10.7270/Q2D50MFB
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50247537
PNG
(CHEMBL4086493)
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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
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (Human))
BDBM50155230
PNG
(CHEMBL187903 | N-(5-Cyclobutyl-thiazol-2-yl)-2-(5,...)
Show SMILES Cc1cc2ncn(CC(=O)Nc3ncc(s3)C3CCC3)c2cc1C
Show InChI InChI=1S/C18H20N4OS/c1-11-6-14-15(7-12(11)2)22(10-20-14)9-17(23)21-18-19-8-16(24-18)13-4-3-5-13/h6-8,10,13H,3-5,9H2,1-2H3,(H,19,21,23)
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n/an/a 13n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay


Bioorg Med Chem Lett 14: 5521-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.006
BindingDB Entry DOI: 10.7270/Q2D50MFB
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (Human))
BDBM50155207
PNG
(1-(5-Cyclobutyl-thiazol-2-yl)-3-quinolin-5-yl-urea...)
Show SMILES O=C(Nc1ncc(s1)C1CCC1)Nc1cccc2ncccc12
Show InChI InChI=1S/C17H16N4OS/c22-16(21-17-19-10-15(23-17)11-4-1-5-11)20-14-8-2-7-13-12(14)6-3-9-18-13/h2-3,6-11H,1,4-5H2,(H2,19,20,21,22)
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n/an/a 13n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay


Bioorg Med Chem Lett 14: 5521-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.006
BindingDB Entry DOI: 10.7270/Q2D50MFB
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (Human))
BDBM50155237
PNG
(CHEMBL184404 | N-(5-Cyclobutyl-thiazol-2-yl)-2-iso...)
Show SMILES O=C(Cc1cccc2cnccc12)Nc1ncc(s1)C1CCC1
Show InChI InChI=1S/C18H17N3OS/c22-17(21-18-20-11-16(23-18)12-3-1-4-12)9-13-5-2-6-14-10-19-8-7-15(13)14/h2,5-8,10-12H,1,3-4,9H2,(H,20,21,22)
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n/an/a 13n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay


Bioorg Med Chem Lett 14: 5521-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.006
BindingDB Entry DOI: 10.7270/Q2D50MFB
More data for this
Ligand-Target Pair
Phosphodiesterase Type 10 (PDE10A)


(Rattus norvegicus (rat))
BDBM50350799
PNG
(CHEMBL1819134)
Show SMILES COc1cc2ncnc(N(C)C)c2cc1OCCc1ccc2ccccc2n1
Show InChI InChI=1S/C22H22N4O2/c1-26(2)22-17-12-21(20(27-3)13-19(17)23-14-24-22)28-11-10-16-9-8-15-6-4-5-7-18(15)25-16/h4-9,12-14H,10-11H2,1-3H3
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n/an/a 14n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat PDE10A expressed in Sf9 cells using [3H]cAMP after 30 mins by scintillation proximity assay


J Med Chem 54: 4536-47 (2011)


Article DOI: 10.1021/jm2001508
BindingDB Entry DOI: 10.7270/Q2PN961Q
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (Human))
BDBM50415044
PNG
(CHEMBL569587)
Show SMILES O=C(Cc1cccc2ccccc12)Nc1cn(cn1)[C@@H]1C[C@@H](C1)NC(=O)c1ccccn1 |r,wU:21.26,19.21,(28.29,2.47,;29.63,3.24,;30.96,2.46,;30.96,.92,;32.28,.16,;32.28,-1.38,;30.94,-2.15,;29.61,-1.38,;28.29,-2.14,;26.96,-1.38,;26.96,.16,;28.29,.93,;29.62,.16,;29.63,4.78,;28.3,5.55,;27.07,4.63,;25.81,5.53,;26.27,7,;27.81,7.01,;24.35,5.04,;22.96,5.72,;22.28,4.34,;23.66,3.66,;20.95,3.56,;19.61,4.32,;19.6,5.86,;18.29,3.53,;16.95,4.29,;15.63,3.51,;15.64,1.97,;16.99,1.21,;18.31,2,)|
Show InChI InChI=1S/C25H23N5O2/c31-24(12-18-8-5-7-17-6-1-2-9-21(17)18)29-23-15-30(16-27-23)20-13-19(14-20)28-25(32)22-10-3-4-11-26-22/h1-11,15-16,19-20H,12-14H2,(H,28,32)(H,29,31)/t19-,20+
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n/an/a 14n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK5/p25 by scintillation proximity assay


Bioorg Med Chem Lett 19: 5703-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.019
BindingDB Entry DOI: 10.7270/Q29G5P29
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (Human))
BDBM50155214
PNG
(CHEMBL186240 | N-(5-Cyclobutyl-thiazol-2-yl)-2-(1H...)
Show SMILES O=C(Cc1c[nH]c2ccccc12)Nc1ncc(s1)C1CCC1
Show InChI InChI=1S/C17H17N3OS/c21-16(8-12-9-18-14-7-2-1-6-13(12)14)20-17-19-10-15(22-17)11-4-3-5-11/h1-2,6-7,9-11,18H,3-5,8H2,(H,19,20,21)
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n/an/a 16n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay


Bioorg Med Chem Lett 14: 5521-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.006
BindingDB Entry DOI: 10.7270/Q2D50MFB
More data for this
Ligand-Target Pair
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