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Compile Data Set for Download or QSAR

Found 74 hits with Last Name = 'fennell' and Initial = 'kf'   
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
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))
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))
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)
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM195570
PNG
((S)-4'-(2-(2-phenylpiperidine-1-carbonyl)-2H-1...)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(cc1)-c1cnn(n1)C(=O)N1CCCC[C@H]1c1ccccc1
Show InChI InChI=1S/C27H24N4O3/c32-26(33)23-15-11-20(12-16-23)19-9-13-21(14-10-19)24-18-28-31(29-24)27(34)30-17-5-4-8-25(30)22-6-2-1-3-7-22/h1-3,6-7,9-16,18,25H,4-5,8,17H2,(H,32,33)/t25-/m0/s1
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n/an/a<5n/an/an/an/a7.5n/a



Pfizer Inc.



Assay Description
For determination of IC50 values for CES1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of 25...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM195571
PNG
((R)-4'-(2-(2-phenylpiperidine-1-carbonyl)-2H-1...)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(cc1)-c1cnn(n1)C(=O)N1CCCC[C@@H]1c1ccccc1
Show InChI InChI=1S/C27H24N4O3/c32-26(33)23-15-11-20(12-16-23)19-9-13-21(14-10-19)24-18-28-31(29-24)27(34)30-17-5-4-8-25(30)22-6-2-1-3-7-22/h1-3,6-7,9-16,18,25H,4-5,8,17H2,(H,32,33)/t25-/m1/s1
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n/an/a<5n/an/an/an/a7.5n/a



Pfizer Inc.



Assay Description
For determination of IC50 values for CES1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of 25...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM195572
PNG
((R)-N,N-dimethyl-4'-(2-(2-phenylpiperidine-1-c...)
Show SMILES CN(C)S(=O)(=O)c1ccc(cc1)-c1ccc(cc1)-c1cnn(n1)C(=O)N1CCCC[C@@H]1c1ccccc1
Show InChI InChI=1S/C28H29N5O3S/c1-31(2)37(35,36)25-17-15-22(16-18-25)21-11-13-23(14-12-21)26-20-29-33(30-26)28(34)32-19-7-6-10-27(32)24-8-4-3-5-9-24/h3-5,8-9,11-18,20,27H,6-7,10,19H2,1-2H3/t27-/m1/s1
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n/an/a<5n/an/an/an/a7.5n/a



Pfizer Inc.



Assay Description
For determination of IC50 values for CES1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of 25...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM195574
PNG
((R)-(2-phenylpiperidin-1-yl)(3-(4-(pyridin-3-yl)ph...)
Show SMILES O=C(N1CCCC[C@@H]1c1ccccc1)n1cnc(n1)-c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C25H23N5O/c31-25(29-16-5-4-10-23(29)20-7-2-1-3-8-20)30-18-27-24(28-30)21-13-11-19(12-14-21)22-9-6-15-26-17-22/h1-3,6-9,11-15,17-18,23H,4-5,10,16H2/t23-/m1/s1
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n/an/a 5n/an/an/an/a7.5n/a



Pfizer Inc.



Assay Description
For determination of IC50 values for CES1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of 25...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Lysophospholipase-like 1 (LYPLAL1)


(Homo sapiens (Human))
BDBM195581
PNG
((2R,3R)-2-(3-ethynylphenyl)-1-(3-(4-(2-morpholinop...)
Show SMILES OC(=O)[C@@H]1CCCN([C@H]1c1cccc(c1)C#C)C(=O)n1cnc(n1)-c1ccc(cc1)-c1cnc(nc1)N1CCOCC1
Show InChI InChI=1S/C31H29N7O4/c1-2-21-5-3-6-24(17-21)27-26(29(39)40)7-4-12-37(27)31(41)38-20-34-28(35-38)23-10-8-22(9-11-23)25-18-32-30(33-19-25)36-13-15-42-16-14-36/h1,3,5-6,8-11,17-20,26-27H,4,7,12-16H2,(H,39,40)/t26-,27+/m1/s1
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n/an/a 5n/an/an/an/a7.5n/a



Pfizer Inc.



Assay Description
For determination of IC50 values for LYPLAL1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM195575
PNG
((R)-(3-(4-(2-morpholinopyrimidin-5-yl)phenyl)-1H-1...)
Show SMILES O=C(N1CCCC[C@@H]1c1ccccc1)n1cnc(n1)-c1ccc(cc1)-c1cnc(nc1)N1CCOCC1
Show InChI InChI=1S/C28H29N7O2/c36-28(34-13-5-4-8-25(34)22-6-2-1-3-7-22)35-20-31-26(32-35)23-11-9-21(10-12-23)24-18-29-27(30-19-24)33-14-16-37-17-15-33/h1-3,6-7,9-12,18-20,25H,4-5,8,13-17H2/t25-/m1/s1
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n/an/a 5n/an/an/an/a7.5n/a



Pfizer Inc.



Assay Description
For determination of IC50 values for CES1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of 25...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
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
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
Lysophospholipase-like 1 (LYPLAL1)


(Homo sapiens (Human))
BDBM195580
PNG
((2R,3R)-1-(3-(4-(2-morpholinopyrimidin-5-yl)phenyl...)
Show SMILES OC(=O)[C@@H]1CCCN([C@H]1c1ccccc1)C(=O)n1cnc(n1)-c1ccc(cc1)-c1cnc(nc1)N1CCOCC1
Show InChI InChI=1S/C29H29N7O4/c37-27(38)24-7-4-12-35(25(24)21-5-2-1-3-6-21)29(39)36-19-32-26(33-36)22-10-8-20(9-11-22)23-17-30-28(31-18-23)34-13-15-40-16-14-34/h1-3,5-6,8-11,17-19,24-25H,4,7,12-16H2,(H,37,38)/t24-,25+/m1/s1
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n/an/a 6n/an/an/an/a7.5n/a



Pfizer Inc.



Assay Description
For determination of IC50 values for LYPLAL1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Lysophospholipase-like 1 (LYPLAL1)


(Homo sapiens (Human))
BDBM195575
PNG
((R)-(3-(4-(2-morpholinopyrimidin-5-yl)phenyl)-1H-1...)
Show SMILES O=C(N1CCCC[C@@H]1c1ccccc1)n1cnc(n1)-c1ccc(cc1)-c1cnc(nc1)N1CCOCC1
Show InChI InChI=1S/C28H29N7O2/c36-28(34-13-5-4-8-25(34)22-6-2-1-3-7-22)35-20-31-26(32-35)23-11-9-21(10-12-23)24-18-29-27(30-19-24)33-14-16-37-17-15-33/h1-3,6-7,9-12,18-20,25H,4-5,8,13-17H2/t25-/m1/s1
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n/an/a 7n/an/an/an/a7.5n/a



Pfizer Inc.



Assay Description
For determination of IC50 values for LYPLAL1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM195573
PNG
((R)-4'-(1-(2-phenylpiperidine-1-carbonyl)-1H-1...)
Show SMILES CN(C)S(=O)(=O)c1ccc(cc1)-c1ccc(cc1)-c1ncn(n1)C(=O)N1CCCC[C@@H]1c1ccccc1
Show InChI InChI=1S/C26H25N5O3S/c27-35(33,34)23-15-13-20(14-16-23)19-9-11-22(12-10-19)25-28-18-31(29-25)26(32)30-17-5-4-8-24(30)21-6-2-1-3-7-21/h1-3,6-7,9-16,18,24H,4-5,8,17H2,(H2,27,33,34)/t24-/m1/s1
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n/an/a 7n/an/an/an/a7.5n/a



Pfizer Inc.



Assay Description
For determination of IC50 values for CES1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of 25...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
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
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))
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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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))
BDBM50239845
PNG
(CHEMBL4083369)
Show SMILES CCCOc1cncc2nnc(-c3cnn(C)c3-c3ccc(cc3)C(F)(F)F)n12
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n/an/a 9.70n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 5673-5698 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00397
BindingDB Entry DOI: 10.7270/Q2VX0JNT
More data for this
Ligand-Target Pair
Phosphodiesterase 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
Lysophospholipase-like 1 (LYPLAL1)


(Homo sapiens (Human))
BDBM195578
PNG
((2R, 4R)-1-(3-(4-(2-morpholinopyrimidin-5-yl)pheny...)
Show SMILES OC(=O)[C@@H]1CCN([C@H](C1)c1ccccc1)C(=O)n1cnc(n1)-c1ccc(cc1)-c1cnc(nc1)N1CCOCC1
Show InChI InChI=1S/C29H29N7O4/c37-27(38)23-10-11-35(25(16-23)21-4-2-1-3-5-21)29(39)36-19-32-26(33-36)22-8-6-20(7-9-22)24-17-30-28(31-18-24)34-12-14-40-15-13-34/h1-9,17-19,23,25H,10-16H2,(H,37,38)/t23-,25-/m1/s1
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n/an/a 11n/an/an/an/a7.5n/a



Pfizer Inc.



Assay Description
For determination of IC50 values for LYPLAL1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
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)
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))
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
Phosphodiesterase Type 10 (PDE10A)


(Rattus norvegicus (rat))
BDBM50350798
PNG
(CHEMBL1738857)
Show SMILES COc1cc2cncnc2cc1OCCc1ccc2ccccc2n1
Show InChI InChI=1S/C20H17N3O2/c1-24-19-10-15-12-21-13-22-18(15)11-20(19)25-9-8-16-7-6-14-4-2-3-5-17(14)23-16/h2-7,10-13H,8-9H2,1H3
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n/an/a 17n/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)
3',5'-cyclic phosphodiesterase


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



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 5673-5698 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00397
BindingDB Entry DOI: 10.7270/Q2VX0JNT
More data for this
Ligand-Target Pair
Lysophospholipase-like 1 (LYPLAL1)


(Homo sapiens (Human))
BDBM195572
PNG
((R)-N,N-dimethyl-4'-(2-(2-phenylpiperidine-1-c...)
Show SMILES CN(C)S(=O)(=O)c1ccc(cc1)-c1ccc(cc1)-c1cnn(n1)C(=O)N1CCCC[C@@H]1c1ccccc1
Show InChI InChI=1S/C28H29N5O3S/c1-31(2)37(35,36)25-17-15-22(16-18-25)21-11-13-23(14-12-21)26-20-29-33(30-26)28(34)32-19-7-6-10-27(32)24-8-4-3-5-9-24/h3-5,8-9,11-18,20,27H,6-7,10,19H2,1-2H3/t27-/m1/s1
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n/an/a 21n/an/an/an/a7.5n/a



Pfizer Inc.



Assay Description
For determination of IC50 values for LYPLAL1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50239847
PNG
(CHEMBL4080861)
Show SMILES COc1ccccc1CCOc1cncc2nnc(-c3c[nH]nc3-c3ccc(cc3)C(F)(F)F)n12
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n/an/a 24n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 5673-5698 (2017)


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


(Homo sapiens (Human))
BDBM50239846
PNG
(CHEMBL4070209)
Show SMILES CCCOc1cncc2nnc(-c3cnn(C)c3-c3ccc(C)cc3)n12
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n/an/a 28n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


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


J Med Chem 60: 5673-5698 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00397
BindingDB Entry DOI: 10.7270/Q2VX0JNT
More data for this
Ligand-Target Pair
Lysophospholipase-like 1 (LYPLAL1)


(Homo sapiens (Human))
BDBM195574
PNG
((R)-(2-phenylpiperidin-1-yl)(3-(4-(pyridin-3-yl)ph...)
Show SMILES O=C(N1CCCC[C@@H]1c1ccccc1)n1cnc(n1)-c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C25H23N5O/c31-25(29-16-5-4-10-23(29)20-7-2-1-3-8-20)30-18-27-24(28-30)21-13-11-19(12-14-21)22-9-6-15-26-17-22/h1-3,6-9,11-15,17-18,23H,4-5,10,16H2/t23-/m1/s1
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n/an/a 36n/an/an/an/a7.5n/a



Pfizer Inc.



Assay Description
For determination of IC50 values for LYPLAL1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Lysophospholipase-like 1 (LYPLAL1)


(Homo sapiens (Human))
BDBM195573
PNG
((R)-4'-(1-(2-phenylpiperidine-1-carbonyl)-1H-1...)
Show SMILES CN(C)S(=O)(=O)c1ccc(cc1)-c1ccc(cc1)-c1ncn(n1)C(=O)N1CCCC[C@@H]1c1ccccc1
Show InChI InChI=1S/C26H25N5O3S/c27-35(33,34)23-15-13-20(14-16-23)19-9-11-22(12-10-19)25-28-18-31(29-25)26(32)30-17-5-4-8-24(30)21-6-2-1-3-7-21/h1-3,6-7,9-16,18,24H,4-5,8,17H2,(H2,27,33,34)/t24-/m1/s1
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n/an/a 48n/an/an/an/a7.5n/a



Pfizer Inc.



Assay Description
For determination of IC50 values for LYPLAL1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Lysophospholipase-like 1 (LYPLAL1)


(Homo sapiens (Human))
BDBM195571
PNG
((R)-4'-(2-(2-phenylpiperidine-1-carbonyl)-2H-1...)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(cc1)-c1cnn(n1)C(=O)N1CCCC[C@@H]1c1ccccc1
Show InChI InChI=1S/C27H24N4O3/c32-26(33)23-15-11-20(12-16-23)19-9-13-21(14-10-19)24-18-28-31(29-24)27(34)30-17-5-4-8-25(30)22-6-2-1-3-7-22/h1-3,6-7,9-16,18,25H,4-5,8,17H2,(H,32,33)/t25-/m1/s1
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n/an/a 59n/an/an/an/a7.5n/a



Pfizer Inc.



Assay Description
For determination of IC50 values for LYPLAL1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50239850
PNG
(CHEMBL4095252)
Show SMILES COc1ccc(OC2CN(C2)c2ncnc3n(C)nc(CC(C)C)c23)cc1
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n/an/a 67n/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 3 (PDE3)


(Homo sapiens (Human))
BDBM50350805
PNG
(CHEMBL1819122)
Show SMILES CCCOc1cc2c(ncnc2cc1OC)N1CCCC(C1)c1ccccc1
Show InChI InChI=1S/C23H27N3O2/c1-3-12-28-22-13-19-20(14-21(22)27-2)24-16-25-23(19)26-11-7-10-18(15-26)17-8-5-4-6-9-17/h4-6,8-9,13-14,16,18H,3,7,10-12,15H2,1-2H3
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n/an/a 98n/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))
BDBM50239843
PNG
(CHEMBL4099808)
Show SMILES CCCOc1cncc2nnc(-c3cnn(C)c3-c3ccc(OC)cc3)n12
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n/an/a 109n/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))
BDBM50239848
PNG
(CHEMBL4098897)
Show SMILES CCCOc1cncc2nnc(-c3c[nH]nc3-c3ccc(cc3)C(F)(F)F)n12
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n/an/a 115n/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))
BDBM50239852
PNG
(CHEMBL4073717)
Show SMILES CC(C)Cc1nn(C)c2ncnc(N3Cc4ccccc4C3)c12
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n/an/a 146n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 5673-5698 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00397
BindingDB Entry DOI: 10.7270/Q2VX0JNT
More data for this
Ligand-Target Pair
Phosphodiesterase Type 10 (PDE10A)


(Rattus norvegicus (rat))
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 146n/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))
BDBM50239838
PNG
(CHEMBL4071586)
Show SMILES Cn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ccccc1
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n/an/a 189n/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))
BDBM50239855
PNG
(CHEMBL4072920)
Show SMILES CCCOc1cncc2nnc(-c3cnn(C)c3-c3ccc(F)cc3)n12
PDB
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n/an/a 241n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 5673-5698 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00397
BindingDB Entry DOI: 10.7270/Q2VX0JNT
More data for this
Ligand-Target Pair
Phosphodiesterase Type 10 (PDE10A)


(Rattus norvegicus (rat))
BDBM50350804
PNG
(CHEMBL1819128)
Show SMILES COc1cc2ncnc(N3CCCC(C3)c3ccccc3)c2cc1OCCc1ccccn1
Show InChI InChI=1S/C27H28N4O2/c1-32-25-17-24-23(16-26(25)33-15-12-22-11-5-6-13-28-22)27(30-19-29-24)31-14-7-10-21(18-31)20-8-3-2-4-9-20/h2-6,8-9,11,13,16-17,19,21H,7,10,12,14-15,18H2,1H3
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n/an/a 247n/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)
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50239853
PNG
(CHEMBL4091149)
Show SMILES CCCOc1cncc2nnc(-c3c[nH]nc3-c3ccc(C)cc3)n12
PDB
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n/an/a 298n/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))
BDBM50239851
PNG
(CHEMBL4074798)
Show SMILES COc1ccccc1CCOc1cncc2nnc(CC(C)C)n12
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n/an/a 390n/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))
BDBM50239840
PNG
(CHEMBL4093342)
Show SMILES CCc1ccc(cc1)-c1c(cnn1C)-c1nn(C)c2ncnc(N3CCOCC3)c12
PDB
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n/an/a 423n/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))
BDBM50239844
PNG
(CHEMBL4061541)
Show SMILES CCCOc1cncc2nnc(-c3cnn(C)c3-c3ccccc3)n12
PDB
MMDB

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n/an/a 566n/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
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