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Compile Data Set for Download or QSAR

Found 210 hits with Last Name = 'andersen' and Initial = 'c'   
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
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))		BDBM50150119
PNG
(CHEMBL3769414)
Show SMILES [H][C@@]12CCC[C@]1([H])N1C(=N2)N(C)C(=O)c2c(Nc3ccccc3)n(Cc3ccc(cc3)-c3cccc(F)n3)nc12 |r,c:9|
Show InChI InChI=1S/C29H26FN7O/c1-35-28(38)25-26(31-20-7-3-2-4-8-20)36(34-27(25)37-23-11-5-10-22(23)33-29(35)37)17-18-13-15-19(16-14-18)21-9-6-12-24(30)32-21/h2-4,6-9,12-16,22-23,31H,5,10-11,17H2,1H3/t22-,23+/m1/s1
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n/an/a 0.0580n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of PDE1B (unknown origin)

J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
BindingDB Entry DOI: 10.7270/Q2D79DP3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50236228
PNG
(CHEMBL4076035 | US11186582, Example 6)
Show SMILES Cc1cc([C@H]2CCCN(C2)C(=O)c2ccc3ccccc3c2)n2ncnc2n1 |r|
Show InChI InChI=1S/C22H21N5O/c1-15-11-20(27-22(25-15)23-14-24-27)19-7-4-10-26(13-19)21(28)18-9-8-16-5-2-3-6-17(16)12-18/h2-3,5-6,8-9,11-12,14,19H,4,7,10,13H2,1H3/t19-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of human full length GST-tagged PDE2a using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured ...

J Med Chem 60: 2037-2051 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01793
BindingDB Entry DOI: 10.7270/Q2Q242GF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50236235
PNG
(CHEMBL4066029 | US11186582, Example 4)
Show SMILES Cc1cc(C2CCCN(C2)C(=O)c2ccc3ccccc3c2)n2ncnc2n1
Show InChI InChI=1S/C22H21N5O/c1-15-11-20(27-22(25-15)23-14-24-27)19-7-4-10-26(13-19)21(28)18-9-8-16-5-2-3-6-17(16)12-18/h2-3,5-6,8-9,11-12,14,19H,4,7,10,13H2,1H3
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n/an/a 1n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of human full length GST-tagged PDE2a using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured ...

J Med Chem 60: 2037-2051 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01793
BindingDB Entry DOI: 10.7270/Q2Q242GF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50236271
PNG
(CHEMBL4103411 | US11186582, Example 225)
Show SMILES Cc1cc(C2CN(CC(F)(F)C2)C(=O)c2ccc3ccccc3c2)n2ncnc2n1
Show InChI InChI=1S/C22H19F2N5O/c1-14-8-19(29-21(27-14)25-13-26-29)18-10-22(23,24)12-28(11-18)20(30)17-7-6-15-4-2-3-5-16(15)9-17/h2-9,13,18H,10-12H2,1H3
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n/an/a 1n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of human full length GST-tagged PDE2a using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured ...

J Med Chem 60: 2037-2051 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01793
BindingDB Entry DOI: 10.7270/Q2Q242GF
More data for this
Ligand-Target Pair
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



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of human full length PDE2a using cGMP as substrate by Scintillation proximity assay

J Med Chem 60: 2037-2051 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01793
BindingDB Entry DOI: 10.7270/Q2Q242GF
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50236243
PNG
(CHEMBL4059930 | US11186582, Example 340)
Show SMILES Cc1cc(C2CN(CC(F)(F)C2)C(=O)c2ccc(F)c(I)c2)n2ncnc2n1
Show InChI InChI=1S/C18H15F3IN5O/c1-10-4-15(27-17(25-10)23-9-24-27)12-6-18(20,21)8-26(7-12)16(28)11-2-3-13(19)14(22)5-11/h2-5,9,12H,6-8H2,1H3
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n/an/a 2n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of human full length GST-tagged PDE2a using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured ...

J Med Chem 60: 2037-2051 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01793
BindingDB Entry DOI: 10.7270/Q2Q242GF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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 2n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of PDE2a (unknown origin) using cAMP as substrate after 30 mins by Scintillation proximity assay

J Med Chem 60: 2037-2051 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01793
BindingDB Entry DOI: 10.7270/Q2Q242GF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50236231
PNG
(CHEMBL4087945 | US11186582, Example 349 | US114198...)
Show SMILES Cc1cc(C2CCCN(C2)C(=O)c2ccc3ncccc3c2)n2ncnc2n1
Show InChI InChI=1S/C21H20N6O/c1-14-10-19(27-21(25-14)23-13-24-27)17-5-3-9-26(12-17)20(28)16-6-7-18-15(11-16)4-2-8-22-18/h2,4,6-8,10-11,13,17H,3,5,9,12H2,1H3
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n/an/a 2n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Tested for the inhibitory activity against pepsin (Second pure eluting diastereomer )

J Med Chem 60: 2037-2051 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01793
BindingDB Entry DOI: 10.7270/Q2Q242GF
More data for this
Ligand-Target Pair
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))		BDBM289647
PNG
(11,11-Difluoro-6-(4-methoxybenzyl)-9-((tetrahydro-...)
Show SMILES COc1ccc(Cn2c3sc4CN(CC5CCOCC5)CC(F)(F)c4c3c3ncnn3c2=O)cc1
Show InChI InChI=1S/C24H25F2N5O3S/c1-33-17-4-2-15(3-5-17)11-30-22-19(21-27-14-28-31(21)23(30)32)20-18(35-22)12-29(13-24(20,25)26)10-16-6-8-34-9-7-16/h2-5,14,16H,6-13H2,1H3
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n/an/a 3n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibitory activity against chymotrypsinogen; Range 1-10 uM

J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
BindingDB Entry DOI: 10.7270/Q2D79DP3
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50236242
PNG
(CHEMBL4093237 | US11186582, Example 516)
Show SMILES COc1ccc(cc1C)C(=O)N1CC(CC(F)(F)C1)c1cc(C)nc2ncnn12
Show InChI InChI=1S/C20H21F2N5O2/c1-12-6-14(4-5-17(12)29-3)18(28)26-9-15(8-20(21,22)10-26)16-7-13(2)25-19-23-11-24-27(16)19/h4-7,11,15H,8-10H2,1-3H3
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n/an/a 3n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of human full length GST-tagged PDE2a using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured ...

J Med Chem 60: 2037-2051 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01793
BindingDB Entry DOI: 10.7270/Q2Q242GF
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50236226
PNG
(CHEMBL4087412 | US11186582, Example 378 | US114198...)
Show SMILES Cc1cc(C2CCCN(C2)C(=O)c2ccc3CCOc3c2)n2ncnc2n1
Show InChI InChI=1S/C20H21N5O2/c1-13-9-17(25-20(23-13)21-12-22-25)16-3-2-7-24(11-16)19(26)15-5-4-14-6-8-27-18(14)10-15/h4-5,9-10,12,16H,2-3,6-8,11H2,1H3
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n/an/a 3n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of human full length GST-tagged PDE2a using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured ...

J Med Chem 60: 2037-2051 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01793
BindingDB Entry DOI: 10.7270/Q2Q242GF
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50236236
PNG
(CHEMBL4095099 | US11186582, Example 5)
Show SMILES Cc1cc(C2CCCN(C2)C(=O)c2ccc3CCCc3c2)n2ncnc2n1
Show InChI InChI=1S/C21H23N5O/c1-14-10-19(26-21(24-14)22-13-23-26)18-6-3-9-25(12-18)20(27)17-8-7-15-4-2-5-16(15)11-17/h7-8,10-11,13,18H,2-6,9,12H2,1H3
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n/an/a 7n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of human full length GST-tagged PDE2a using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured ...

J Med Chem 60: 2037-2051 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01793
BindingDB Entry DOI: 10.7270/Q2Q242GF
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50236225
PNG
(CHEMBL4074744 | US11186582, Example 269 | US114198...)
Show SMILES Cc1cc([C@@H]2CN(CC(F)(F)C2)C(=O)c2ccc(F)c(Br)c2)n2ncnc2n1 |r|
Show InChI InChI=1S/C18H15BrF3N5O/c1-10-4-15(27-17(25-10)23-9-24-27)12-6-18(21,22)8-26(7-12)16(28)11-2-3-14(20)13(19)5-11/h2-5,9,12H,6-8H2,1H3/t12-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of human full length GST-tagged PDE2a using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured ...

J Med Chem 60: 2037-2051 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01793
BindingDB Entry DOI: 10.7270/Q2Q242GF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50236241
PNG
(CHEMBL4069050 | US11186582, Example 481)
Show SMILES COc1ccc(cc1C)C(=O)N1CCCC(C1)c1cc(C)nc2ncnn12
Show InChI InChI=1S/C20H23N5O2/c1-13-9-15(6-7-18(13)27-3)19(26)24-8-4-5-16(11-24)17-10-14(2)23-20-21-12-22-25(17)20/h6-7,9-10,12,16H,4-5,8,11H2,1-3H3
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n/an/a 10n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of human full length GST-tagged PDE2a using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured ...

J Med Chem 60: 2037-2051 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01793
BindingDB Entry DOI: 10.7270/Q2Q242GF
More data for this
Ligand-Target Pair
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))		BDBM289671
PNG
(9-(2,2-Difluorocyclopropanecarbonyl)-6-(4-methoxyb...)
Show SMILES COc1ccc(Cn2c3sc4CN(CCc4c3c3ncnn3c2=O)C(=O)C2CC2(F)F)cc1
Show InChI InChI=1S/C22H19F2N5O3S/c1-32-13-4-2-12(3-5-13)9-28-20-17(18-25-11-26-29(18)21(28)31)14-6-7-27(10-16(14)33-20)19(30)15-8-22(15,23)24/h2-5,11,15H,6-10H2,1H3
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n/an/a 11n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged PDE1B (unknown origin) assessed as decrease in FAM-cAMP hydrolysis preincubated for 5 mins followed by FAM-cAMP ...

J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
BindingDB Entry DOI: 10.7270/Q2D79DP3
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50236275
PNG
(CHEMBL4081851 | US11186582, Example 235)
Show SMILES Cc1cc(C2CN(CC(F)(F)C2)C(=O)c2ccc(F)c(Br)c2)n2ncnc2n1
Show InChI InChI=1S/C18H15BrF3N5O/c1-10-4-15(27-17(25-10)23-9-24-27)12-6-18(21,22)8-26(7-12)16(28)11-2-3-14(20)13(19)5-11/h2-5,9,12H,6-8H2,1H3
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n/an/a 14n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of human full length GST-tagged PDE2a using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured ...

J Med Chem 60: 2037-2051 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01793
BindingDB Entry DOI: 10.7270/Q2Q242GF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Calcium-dependent protein kinase 1


(Plasmodium Falciparum)		BDBM36336
PNG
(CID24762166 | Purfalcamine, 1)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1nc(Nc2ccc(cc2)C(=O)N2CCCCC2)c2ncn(-c3cccc(F)c3)c2n1 |r,wU:4.7,wD:1.0,(-8.67,.31,;-7.34,-.46,;-7.34,-2,;-6,-2.77,;-4.67,-2,;-4.67,-.46,;-6,.31,;-3.33,-2.77,;-2,-2,;-2,-.46,;-.67,.31,;-.67,1.85,;.67,2.62,;2,1.85,;3.33,2.62,;3.33,4.16,;2,4.93,;.67,4.16,;4.67,4.93,;4.67,6.47,;6,4.16,;6,2.62,;7.34,1.85,;8.67,2.62,;8.67,4.16,;7.34,4.93,;.67,-.46,;2.13,.02,;3.04,-1.23,;2.13,-2.47,;2.9,-3.81,;2.13,-5.14,;2.9,-6.47,;4.44,-6.47,;5.21,-5.14,;6.75,-5.14,;4.44,-3.81,;.67,-2,;-.67,-2.77,)|
Show InChI InChI=1S/C29H33FN8O/c30-20-5-4-6-24(17-20)38-18-32-25-26(35-29(36-27(25)38)34-23-13-9-21(31)10-14-23)33-22-11-7-19(8-12-22)28(39)37-15-2-1-3-16-37/h4-8,11-12,17-18,21,23H,1-3,9-10,13-16,31H2,(H2,33,34,35,36)/t21-,23-
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n/an/a 17n/an/an/an/a7.524



The Scripps Research Institute



Assay Description
The test compounds and enzyme were mixed in buffer, and the substrate and [gamma-33P] ATP/ATP were added to the mixture to initiate the reaction. Aft...

Nat Chem Biol 4: 347-56 (2008)


Article DOI: 10.1038/nchembio.87
BindingDB Entry DOI: 10.7270/Q2TB1573
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50236233
PNG
(CHEMBL4077469 | US11186582, Example 319)
Show SMILES Cc1cc([C@@H]2CN(CC(F)(F)C2)C(=O)c2ccc(F)c(c2)C2CC2)n2ncnc2n1 |r|
Show InChI InChI=1S/C21H20F3N5O/c1-12-6-18(29-20(27-12)25-11-26-29)15-8-21(23,24)10-28(9-15)19(30)14-4-5-17(22)16(7-14)13-2-3-13/h4-7,11,13,15H,2-3,8-10H2,1H3/t15-/m0/s1
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n/an/a 23n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of human full length GST-tagged PDE2a using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured ...

J Med Chem 60: 2037-2051 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01793
BindingDB Entry DOI: 10.7270/Q2Q242GF
More data for this
Ligand-Target Pair
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))		BDBM289653
PNG
(6-(2-Fluoro-4-methoxybenzyl)-9-((tetrahydro-2H-pyr...)
Show SMILES COc1ccc(Cn2c3sc4CN(CC5CCOCC5)CCc4c3c3ncnn3c2=O)c(F)c1
Show InChI InChI=1S/C24H26FN5O3S/c1-32-17-3-2-16(19(25)10-17)12-29-23-21(22-26-14-27-30(22)24(29)31)18-4-7-28(13-20(18)34-23)11-15-5-8-33-9-6-15/h2-3,10,14-15H,4-9,11-13H2,1H3
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n/an/a 26n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged PDE1B (unknown origin) assessed as decrease in FAM-cAMP hydrolysis preincubated for 5 mins followed by FAM-cAMP ...

J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
BindingDB Entry DOI: 10.7270/Q2D79DP3
More data for this
Ligand-Target Pair
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))		BDBM289621
PNG
(6-(4-Methoxybenzyl)-9-((tetrahydro-2H-pyran-4-yl)m...)
Show SMILES COc1ccc(Cn2c3sc4CN(CC5CCOCC5)CCc4c3c3ncnn3c2=O)cc1
Show InChI InChI=1S/C24H27N5O3S/c1-31-18-4-2-16(3-5-18)13-28-23-21(22-25-15-26-29(22)24(28)30)19-6-9-27(14-20(19)33-23)12-17-7-10-32-11-8-17/h2-5,15,17H,6-14H2,1H3
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n/an/a 27n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged PDE1B (unknown origin) assessed as decrease in FAM-cAMP hydrolysis preincubated for 5 mins followed by FAM-cAMP ...

J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
BindingDB Entry DOI: 10.7270/Q2D79DP3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Calcium-dependent protein kinase 1


(Plasmodium Falciparum)		BDBM36340
PNG
(4-{2-trans-(4-Amino-cyclohexylamino)-6-[4-(piperid...)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1nc(Nc2ccc(cc2)C(=O)N2CCCCC2)c2ncn(-c3ccc(cc3)C(O)=O)c2n1 |r,wU:4.7,wD:1.0,(-8.67,1.65,;-7.34,.88,;-7.34,-.66,;-6,-1.43,;-4.67,-.66,;-4.67,.88,;-6,1.65,;-3.33,-1.43,;-2,-.66,;-2,.88,;-.67,1.65,;-.67,3.19,;.67,3.96,;2,3.19,;3.33,3.96,;3.33,5.5,;2,6.27,;.67,5.5,;4.67,6.27,;4.67,7.81,;6,5.5,;6,3.96,;7.34,3.19,;8.67,3.96,;8.67,5.5,;7.34,6.27,;.67,.88,;2.13,1.35,;3.04,.11,;2.13,-1.14,;2.9,-2.47,;2.13,-3.81,;2.9,-5.14,;4.44,-5.14,;5.21,-3.81,;4.44,-2.47,;5.21,-6.47,;4.44,-7.81,;6.75,-6.47,;.67,-.66,;-.67,-1.43,)|
Show InChI InChI=1S/C30H34N8O3/c31-21-8-12-23(13-9-21)34-30-35-26(33-22-10-4-19(5-11-22)28(39)37-16-2-1-3-17-37)25-27(36-30)38(18-32-25)24-14-6-20(7-15-24)29(40)41/h4-7,10-11,14-15,18,21,23H,1-3,8-9,12-13,16-17,31H2,(H,40,41)(H2,33,34,35,36)/t21-,23-
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n/an/a 28n/an/an/an/a7.524



The Scripps Research Institute



Assay Description
The test compounds and enzyme were mixed in buffer, and the substrate and [gamma-33P] ATP/ATP were added to the mixture to initiate the reaction. Aft...

Nat Chem Biol 4: 347-56 (2008)


Article DOI: 10.1038/nchembio.87
BindingDB Entry DOI: 10.7270/Q2TB1573
More data for this
Ligand-Target Pair
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))		BDBM289641
PNG
(6-(4-Chloro-2-fluorobenzyl)-9-((tetrahydro-2H-pyra...)
Show SMILES Fc1cc(Cl)ccc1Cn1c2sc3CN(CC4CCOCC4)CCc3c2c2ncnn2c1=O
Show InChI InChI=1S/C23H23ClFN5O2S/c24-16-2-1-15(18(25)9-16)11-29-22-20(21-26-13-27-30(21)23(29)31)17-3-6-28(12-19(17)33-22)10-14-4-7-32-8-5-14/h1-2,9,13-14H,3-8,10-12H2
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n/an/a 31n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged PDE1B (unknown origin) assessed as decrease in FAM-cAMP hydrolysis preincubated for 5 mins followed by FAM-cAMP ...

J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
BindingDB Entry DOI: 10.7270/Q2D79DP3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50059033
PNG
((11aS,11bS)-11a-Ethyl-2,3,4,5,11a,11b-hexahydro-1H...)
Show SMILES CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c([C@H]23)n1c1ccccc41 |t:5|
Show InChI InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22+/m1/s1
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n/an/a 39n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of human ERG

J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
BindingDB Entry DOI: 10.7270/Q2D79DP3
More data for this
Ligand-Target Pair
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))		BDBM289617
PNG
(6-(4-Chlorobenzyl)-9-((tetrahydro-2H-pyran-4-yl)me...)
Show SMILES Clc1ccc(Cn2c3sc4CN(CC5CCOCC5)CCc4c3c3ncnn3c2=O)cc1
Show InChI InChI=1S/C23H24ClN5O2S/c24-17-3-1-15(2-4-17)12-28-22-20(21-25-14-26-29(21)23(28)30)18-5-8-27(13-19(18)32-22)11-16-6-9-31-10-7-16/h1-4,14,16H,5-13H2
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n/an/a 41n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibitory activity against chymotrypsinogen; Range 1-10 uM

J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
BindingDB Entry DOI: 10.7270/Q2D79DP3
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50236239
PNG
(CHEMBL4095653 | US11186582, Example 338)
Show SMILES Cc1cc([C@@H]2CCCN(C2)C(=O)c2ccc3ccccc3c2)n2ncnc2n1 |r|
Show InChI InChI=1S/C22H21N5O/c1-15-11-20(27-22(25-15)23-14-24-27)19-7-4-10-26(13-19)21(28)18-9-8-16-5-2-3-6-17(16)12-18/h2-3,5-6,8-9,11-12,14,19H,4,7,10,13H2,1H3/t19-/m1/s1
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n/an/a 47n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Agonistic activity evaluated in CHO(Chinese hamster ovary) cells expressing mGluR2 receptor

J Med Chem 60: 2037-2051 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01793
BindingDB Entry DOI: 10.7270/Q2Q242GF
More data for this
Ligand-Target Pair
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))		BDBM50059026
PNG
(5'-Methyl-2'-(biphenylmethyl)-3'-(phenylmethyl)spi...)
Show SMILES CN1C2=NC3(CCCC3)CN2c2nc(Cc3ccc(cc3)-c3ccccc3)n(Cc3ccccc3)c2C1=O |t:2|
Show InChI InChI=1S/C32H31N5O/c1-35-30(38)28-29(37-22-32(34-31(35)37)18-8-9-19-32)33-27(36(28)21-24-10-4-2-5-11-24)20-23-14-16-26(17-15-23)25-12-6-3-7-13-25/h2-7,10-17H,8-9,18-22H2,1H3
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n/an/a 48n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged PDE1B (unknown origin) assessed as decrease in FAM-cAMP hydrolysis preincubated for 5 mins followed by FAM-cAMP ...

J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
BindingDB Entry DOI: 10.7270/Q2D79DP3
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50236244
PNG
(CHEMBL4065588 | US11186582, Example 268)
Show SMILES Cc1cc([C@H]2CN(CC(F)(F)C2)C(=O)c2ccc(F)c(Br)c2)n2ncnc2n1 |r|
Show InChI InChI=1S/C18H15BrF3N5O/c1-10-4-15(27-17(25-10)23-9-24-27)12-6-18(21,22)8-26(7-12)16(28)11-2-3-14(20)13(19)5-11/h2-5,9,12H,6-8H2,1H3/t12-/m1/s1
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n/an/a 52n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of human full length GST-tagged PDE2a using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured ...

J Med Chem 60: 2037-2051 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01793
BindingDB Entry DOI: 10.7270/Q2Q242GF
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50236276
PNG
(CHEMBL4082820 | US11186582, Example 239)
Show SMILES Cc1cc(C2CN(CC(F)(F)C2)C(=O)c2ccc(F)c(Cl)c2)n2ncnc2n1
Show InChI InChI=1S/C18H15ClF3N5O/c1-10-4-15(27-17(25-10)23-9-24-27)12-6-18(21,22)8-26(7-12)16(28)11-2-3-14(20)13(19)5-11/h2-5,9,12H,6-8H2,1H3
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n/an/a 52n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of human full length GST-tagged PDE2a using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured ...

J Med Chem 60: 2037-2051 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01793
BindingDB Entry DOI: 10.7270/Q2Q242GF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))		BDBM289669
PNG
(6-(4-Chlorobenzyl)-9-(cyclopropanecarbonyl)-8,9,10...)
Show SMILES Clc1ccc(Cn2c3sc4CN(CCc4c3c3ncnn3c2=O)C(=O)C2CC2)cc1
Show InChI InChI=1S/C21H18ClN5O2S/c22-14-5-1-12(2-6-14)9-26-20-17(18-23-11-24-27(18)21(26)29)15-7-8-25(10-16(15)30-20)19(28)13-3-4-13/h1-2,5-6,11,13H,3-4,7-10H2
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n/an/a 53n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged PDE1B (unknown origin) assessed as decrease in FAM-cAMP hydrolysis preincubated for 5 mins followed by FAM-cAMP ...

J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
BindingDB Entry DOI: 10.7270/Q2D79DP3
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM289671
PNG
(9-(2,2-Difluorocyclopropanecarbonyl)-6-(4-methoxyb...)
Show SMILES COc1ccc(Cn2c3sc4CN(CCc4c3c3ncnn3c2=O)C(=O)C2CC2(F)F)cc1
Show InChI InChI=1S/C22H19F2N5O3S/c1-32-13-4-2-12(3-5-13)9-28-20-17(18-25-11-26-29(18)21(28)31)14-6-7-27(10-16(14)33-20)19(30)15-8-22(15,23)24/h2-5,11,15H,6-10H2,1H3
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n/an/a 59n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of Cyclin-dependent kinase 2 cyclin A

J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
BindingDB Entry DOI: 10.7270/Q2D79DP3
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50237791
PNG
(CHEMBL1628659 | SCH-51866)
Show SMILES [H][C@@]12CCC[C@]1([H])N1C(=N2)N(C)C(=O)c2[nH]c(Cc3ccc(cc3)C(F)(F)F)nc12 |r,c:9|
Show InChI InChI=1S/C19H18F3N5O/c1-26-17(28)15-16(27-13-4-2-3-12(13)23-18(26)27)25-14(24-15)9-10-5-7-11(8-6-10)19(20,21)22/h5-8,12-13H,2-4,9H2,1H3,(H,24,25)/t12-,13+/m1/s1
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n/an/a 60n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against recombinant human calpain 1

J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
BindingDB Entry DOI: 10.7270/Q2D79DP3
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50236232
PNG
(CHEMBL4062668 | US11186582, Example 309)
Show SMILES Cc1cc([C@@H]2CN(CC(F)(F)C2)C(=O)c2cc(C)c(F)c(F)c2)n2ncnc2n1 |r|
Show InChI InChI=1S/C19H17F4N5O/c1-10-3-12(5-14(20)16(10)21)17(29)27-7-13(6-19(22,23)8-27)15-4-11(2)26-18-24-9-25-28(15)18/h3-5,9,13H,6-8H2,1-2H3/t13-/m0/s1
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n/an/a 62n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of human full length GST-tagged PDE2a using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured ...

J Med Chem 60: 2037-2051 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01793
BindingDB Entry DOI: 10.7270/Q2Q242GF
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM289613
PNG
(6-(4-Chlorobenzyl)-9-methyl-8,9,10,11-tetrahydropy...)
Show SMILES CN1CCc2c(C1)sc1n(Cc3ccc(Cl)cc3)c(=O)n3ncnc3c21
Show InChI InChI=1S/C18H16ClN5OS/c1-22-7-6-13-14(9-22)26-17-15(13)16-20-10-21-24(16)18(25)23(17)8-11-2-4-12(19)5-3-11/h2-5,10H,6-9H2,1H3
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n/an/a 69n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of human ERG

J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
BindingDB Entry DOI: 10.7270/Q2D79DP3
More data for this
Ligand-Target Pair
Calcium-dependent protein kinase 1


(Plasmodium Falciparum)		BDBM36339
PNG
(3-{2-trans-(4-Amino-cyclohexylamino)-6-[4-(piperid...)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1nc(Nc2ccc(cc2)C(=O)N2CCCCC2)c2ncn(-c3cccc(c3)C(O)=O)c2n1 |r,wU:4.7,wD:1.0,(-8.67,.31,;-7.34,-.46,;-7.34,-2,;-6,-2.77,;-4.67,-2,;-4.67,-.46,;-6,.31,;-3.33,-2.77,;-2,-2,;-2,-.46,;-.67,.31,;-.67,1.85,;.67,2.62,;2,1.85,;3.33,2.62,;3.33,4.16,;2,4.93,;.67,4.16,;4.67,4.93,;4.67,6.47,;6,4.16,;6,2.62,;7.34,1.85,;8.67,2.62,;8.67,4.16,;7.34,4.93,;.67,-.46,;2.13,.02,;3.04,-1.23,;2.13,-2.47,;2.9,-3.81,;2.13,-5.14,;2.9,-6.47,;4.44,-6.47,;5.21,-5.14,;4.44,-3.81,;6.75,-5.14,;7.84,-6.23,;7.52,-3.81,;.67,-2,;-.67,-2.77,)|
Show InChI InChI=1S/C30H34N8O3/c31-21-9-13-23(14-10-21)34-30-35-26(33-22-11-7-19(8-12-22)28(39)37-15-2-1-3-16-37)25-27(36-30)38(18-32-25)24-6-4-5-20(17-24)29(40)41/h4-8,11-12,17-18,21,23H,1-3,9-10,13-16,31H2,(H,40,41)(H2,33,34,35,36)/t21-,23-
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n/an/a 71n/an/an/an/a7.524



The Scripps Research Institute



Assay Description
The test compounds and enzyme were mixed in buffer, and the substrate and [gamma-33P] ATP/ATP were added to the mixture to initiate the reaction. Aft...

Nat Chem Biol 4: 347-56 (2008)


Article DOI: 10.1038/nchembio.87
BindingDB Entry DOI: 10.7270/Q2TB1573
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM25680
PNG
(4-[(5-bromo-1,3-thiazol-2-yl)amino]benzoic acid | ...)
Show SMILES OC(=O)c1ccc(Nc2ncc(Br)s2)cc1
Show InChI InChI=1S/C10H7BrN2O2S/c11-8-5-12-10(16-8)13-7-3-1-6(2-4-7)9(14)15/h1-5H,(H,12,13)(H,14,15)
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n/an/a 79n/an/an/an/a7.022



Novartis



Assay Description
The biochemical activity of compounds was determined by incubation with Aurora A and substrates in the presence ATP/[gamma-33P] ATP. After incubatio...

ACS Chem Biol 3: 180-92 (2008)


Article DOI: 10.1021/cb700200w
BindingDB Entry DOI: 10.7270/Q2HX1B03
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50236273
PNG
(CHEMBL4066638 | US11186582, Example 475)
Show SMILES Cc1cc(C2CCCN(C2)C(=O)c2ccc(F)c(C)c2)n2ncnc2n1
Show InChI InChI=1S/C19H20FN5O/c1-12-8-14(5-6-16(12)20)18(26)24-7-3-4-15(10-24)17-9-13(2)23-19-21-11-22-25(17)19/h5-6,8-9,11,15H,3-4,7,10H2,1-2H3
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n/an/a 80n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of human full length GST-tagged PDE2a using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured ...

J Med Chem 60: 2037-2051 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01793
BindingDB Entry DOI: 10.7270/Q2Q242GF
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM25683
PNG
(4-[(5-bromo-1,3-thiazol-2-yl)amino]-N-(2-methoxyet...)
Show SMILES COCCNC(=O)c1ccc(Nc2ncc(Br)s2)cc1
Show InChI InChI=1S/C13H14BrN3O2S/c1-19-7-6-15-12(18)9-2-4-10(5-3-9)17-13-16-8-11(14)20-13/h2-5,8H,6-7H2,1H3,(H,15,18)(H,16,17)
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n/an/a 97n/an/an/an/a7.022



Novartis



Assay Description
The biochemical activity of compounds was determined by incubation with Aurora A and substrates in the presence ATP/[gamma-33P] ATP. After incubatio...

ACS Chem Biol 3: 180-92 (2008)


Article DOI: 10.1021/cb700200w
BindingDB Entry DOI: 10.7270/Q2HX1B03
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50236229
PNG
(CHEMBL4074644)
Show SMILES Cc1cc(N2CCCC(C2)C(=O)Nc2ccc3ccccc3c2)n2ncnc2n1
Show InChI InChI=1S/C22H22N6O/c1-15-11-20(28-22(25-15)23-14-24-28)27-10-4-7-18(13-27)21(29)26-19-9-8-16-5-2-3-6-17(16)12-19/h2-3,5-6,8-9,11-12,14,18H,4,7,10,13H2,1H3,(H,26,29)
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n/an/a 140n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of human full length GST-tagged PDE2a using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured ...

J Med Chem 60: 2037-2051 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01793
BindingDB Entry DOI: 10.7270/Q2Q242GF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (Human))		BDBM25681
PNG
(4-[(5-bromo-1,3-thiazol-2-yl)amino]-N-methylbenzam...)
Show SMILES CNC(=O)c1ccc(Nc2ncc(Br)s2)cc1
Show InChI InChI=1S/C11H10BrN3OS/c1-13-10(16)7-2-4-8(5-3-7)15-11-14-6-9(12)17-11/h2-6H,1H3,(H,13,16)(H,14,15)
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n/an/a 140n/an/an/an/a7.022



Novartis



Assay Description
The biochemical activity of compounds was determined by incubation with Aurora A and substrates in the presence ATP/[gamma-33P] ATP. After incubatio...

ACS Chem Biol 3: 180-92 (2008)


Article DOI: 10.1021/cb700200w
BindingDB Entry DOI: 10.7270/Q2HX1B03
More data for this
Ligand-Target Pair
Calcium-dependent protein kinase 1


(Plasmodium Falciparum)		BDBM36347
PNG
(CID24762177 | {4-[9-(3-Fluoro-phenyl)-2-trans-(4-h...)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nc(Nc2ccc(cc2)C(=O)N2CCCCC2)c2ncn(-c3cccc(F)c3)c2n1 |r,wU:4.7,wD:1.0,(-8.67,.31,;-7.34,-.46,;-7.34,-2,;-6,-2.77,;-4.67,-2,;-4.67,-.46,;-6,.31,;-3.33,-2.77,;-2,-2,;-2,-.46,;-.67,.31,;-.67,1.85,;.67,2.62,;2,1.85,;3.33,2.62,;3.33,4.16,;2,4.93,;.67,4.16,;4.67,4.93,;4.67,6.47,;6,4.16,;6,2.62,;7.34,1.85,;8.67,2.62,;8.67,4.16,;7.34,4.93,;.67,-.46,;2.13,.02,;3.04,-1.23,;2.13,-2.47,;2.9,-3.81,;2.13,-5.14,;2.9,-6.47,;4.44,-6.47,;5.21,-5.14,;6.75,-5.14,;4.44,-3.81,;.67,-2,;-.67,-2.77,)|
Show InChI InChI=1S/C29H32FN7O2/c30-20-5-4-6-23(17-20)37-18-31-25-26(34-29(35-27(25)37)33-22-11-13-24(38)14-12-22)32-21-9-7-19(8-10-21)28(39)36-15-2-1-3-16-36/h4-10,17-18,22,24,38H,1-3,11-16H2,(H2,32,33,34,35)/t22-,24-
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n/an/a 150n/an/an/an/a7.524



The Scripps Research Institute



Assay Description
The test compounds and enzyme were mixed in buffer, and the substrate and [gamma-33P] ATP/ATP were added to the mixture to initiate the reaction. Aft...

Nat Chem Biol 4: 347-56 (2008)


Article DOI: 10.1038/nchembio.87
BindingDB Entry DOI: 10.7270/Q2TB1573
More data for this
Ligand-Target Pair
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))		BDBM50237799
PNG
(CHEMBL4069196)
Show SMILES O=c1n(Cc2ccccc2)c2sc3CN(CC4CCOCC4)CCc3c2c2ncnn12
Show InChI InChI=1S/C23H25N5O2S/c29-23-27(13-16-4-2-1-3-5-16)22-20(21-24-15-25-28(21)23)18-6-9-26(14-19(18)31-22)12-17-7-10-30-11-8-17/h1-5,15,17H,6-14H2
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n/an/a 150n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand

J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
BindingDB Entry DOI: 10.7270/Q2D79DP3
More data for this
Ligand-Target Pair
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))		BDBM289618
PNG
(6-(4-Chlorobenzyl)-9-(oxetan-3-yl)-8,9,10,11-tetra...)
Show SMILES Clc1ccc(Cn2c3sc4CN(CCc4c3c3ncnn3c2=O)C2COC2)cc1
Show InChI InChI=1S/C20H18ClN5O2S/c21-13-3-1-12(2-4-13)7-25-19-17(18-22-11-23-26(18)20(25)27)15-5-6-24(8-16(15)29-19)14-9-28-10-14/h1-4,11,14H,5-10H2
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n/an/a 150n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged PDE1B (unknown origin) assessed as decrease in FAM-cAMP hydrolysis preincubated for 5 mins followed by FAM-cAMP ...

J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
BindingDB Entry DOI: 10.7270/Q2D79DP3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM289615
PNG
(6-(4-Chlorobenzyl)-9-(cyclopropylmethyl)-8,9,10,11...)
Show SMILES Clc1ccc(Cn2c3sc4CN(CC5CC5)CCc4c3c3ncnn3c2=O)cc1
Show InChI InChI=1S/C21H20ClN5OS/c22-15-5-3-14(4-6-15)10-26-20-18(19-23-12-24-27(19)21(26)28)16-7-8-25(9-13-1-2-13)11-17(16)29-20/h3-6,12-13H,1-2,7-11H2
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n/an/a 160n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of human ERG

J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
BindingDB Entry DOI: 10.7270/Q2D79DP3
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50236227
PNG
(CHEMBL1482245)
Show SMILES Cc1cc(N2CCCC(C2)C(=O)Nc2ccc3CCCc3c2)n2ncnc2n1
Show InChI InChI=1S/C21H24N6O/c1-14-10-19(27-21(24-14)22-13-23-27)26-9-3-6-17(12-26)20(28)25-18-8-7-15-4-2-5-16(15)11-18/h7-8,10-11,13,17H,2-6,9,12H2,1H3,(H,25,28)
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n/an/a 170n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of human full length GST-tagged PDE2a using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured ...

J Med Chem 60: 2037-2051 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01793
BindingDB Entry DOI: 10.7270/Q2Q242GF
More data for this
Ligand-Target Pair
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))		BDBM289614
PNG
(6-(4-Chlorobenzyl)-9-benzyl-8,9,10,11-tetrahydropy...)
Show SMILES Clc1ccc(Cn2c3sc4CN(Cc5ccccc5)CCc4c3c3ncnn3c2=O)cc1
Show InChI InChI=1S/C24H20ClN5OS/c25-18-8-6-17(7-9-18)13-29-23-21(22-26-15-27-30(22)24(29)31)19-10-11-28(14-20(19)32-23)12-16-4-2-1-3-5-16/h1-9,15H,10-14H2
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n/an/a 190n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged PDE1B (unknown origin) assessed as decrease in FAM-cAMP hydrolysis preincubated for 5 mins followed by FAM-cAMP ...

J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
BindingDB Entry DOI: 10.7270/Q2D79DP3
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50236272
PNG
(CHEMBL4102860)
Show SMILES COc1cc(Cl)ccc1NC(=O)C1CCCN(C1)c1cc(C)nc2ncnn12
Show InChI InChI=1S/C19H21ClN6O2/c1-12-8-17(26-19(23-12)21-11-22-26)25-7-3-4-13(10-25)18(27)24-15-6-5-14(20)9-16(15)28-2/h5-6,8-9,11,13H,3-4,7,10H2,1-2H3,(H,24,27)
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n/an/a 210n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of human full length GST-tagged PDE2a using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured ...

J Med Chem 60: 2037-2051 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01793
BindingDB Entry DOI: 10.7270/Q2Q242GF
More data for this
Ligand-Target Pair
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))		BDBM289615
PNG
(6-(4-Chlorobenzyl)-9-(cyclopropylmethyl)-8,9,10,11...)
Show SMILES Clc1ccc(Cn2c3sc4CN(CC5CC5)CCc4c3c3ncnn3c2=O)cc1
Show InChI InChI=1S/C21H20ClN5OS/c22-15-5-3-14(4-6-15)10-26-20-18(19-23-12-24-27(19)21(26)28)16-7-8-25(9-13-1-2-13)11-17(16)29-20/h3-6,12-13H,1-2,7-11H2
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n/an/a 210n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged PDE1B (unknown origin) assessed as decrease in FAM-cAMP hydrolysis preincubated for 5 mins followed by FAM-cAMP ...

J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
BindingDB Entry DOI: 10.7270/Q2D79DP3
More data for this
Ligand-Target Pair
Calcium-dependent protein kinase 1


(Plasmodium Falciparum)		BDBM36341
PNG
(CID24762171 | {4-[2-trans-(4-Amino-cyclohexylamino...)
Show SMILES CCOc1ccc(cc1)-n1cnc2c(Nc3ccc(cc3)C(=O)N3CCCCC3)nc(N[C@H]3CC[C@H](N)CC3)nc12 |r,wU:32.34,wD:35.38,(7.51,-5.81,;6.75,-7.14,;5.21,-7.14,;4.44,-5.81,;2.9,-5.81,;2.13,-4.47,;2.9,-3.14,;4.44,-3.14,;5.21,-4.47,;2.13,-1.81,;3.03,-.56,;2.13,.69,;.67,.21,;-.67,.98,;-.67,2.52,;.67,3.29,;2,2.52,;3.33,3.29,;3.33,4.83,;2,5.6,;.67,4.83,;4.67,5.6,;4.67,7.14,;6,4.83,;6,3.29,;7.33,2.52,;8.67,3.29,;8.67,4.83,;7.33,5.6,;-2,.21,;-2,-1.33,;-3.33,-2.1,;-4.67,-1.33,;-6,-2.1,;-7.34,-1.33,;-7.34,.21,;-8.67,.98,;-6,.98,;-4.67,.21,;-.67,-2.1,;.67,-1.33,)|
Show InChI InChI=1S/C31H38N8O2/c1-2-41-26-16-14-25(15-17-26)39-20-33-27-28(36-31(37-29(27)39)35-24-12-8-22(32)9-13-24)34-23-10-6-21(7-11-23)30(40)38-18-4-3-5-19-38/h6-7,10-11,14-17,20,22,24H,2-5,8-9,12-13,18-19,32H2,1H3,(H2,34,35,36,37)/t22-,24-
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n/an/a 240n/an/an/an/a7.524



The Scripps Research Institute



Assay Description
The test compounds and enzyme were mixed in buffer, and the substrate and [gamma-33P] ATP/ATP were added to the mixture to initiate the reaction. Aft...

Nat Chem Biol 4: 347-56 (2008)


Article DOI: 10.1038/nchembio.87
BindingDB Entry DOI: 10.7270/Q2TB1573
More data for this
Ligand-Target Pair
Calcium-dependent protein kinase 1


(Plasmodium Falciparum)		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 240n/an/an/an/a7.524



The Scripps Research Institute



Assay Description
The test compounds and enzyme were mixed in buffer, and the substrate and [gamma-33P] ATP/ATP were added to the mixture to initiate the reaction. Aft...

Nat Chem Biol 4: 347-56 (2008)


Article DOI: 10.1038/nchembio.87
BindingDB Entry DOI: 10.7270/Q2TB1573
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM289653
PNG
(6-(2-Fluoro-4-methoxybenzyl)-9-((tetrahydro-2H-pyr...)
Show SMILES COc1ccc(Cn2c3sc4CN(CC5CCOCC5)CCc4c3c3ncnn3c2=O)c(F)c1
Show InChI InChI=1S/C24H26FN5O3S/c1-32-17-3-2-16(19(25)10-17)12-29-23-21(22-26-14-27-30(22)24(29)31)18-4-7-28(13-20(18)34-23)11-15-5-8-33-9-6-15/h2-3,10,14-15H,4-9,11-13H2,1H3
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n/an/a 260n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged full length recombinant human PDE5A1 expressed in Baculovirus infected Sf9 insect cells assessed as decrease in F...

J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
BindingDB Entry DOI: 10.7270/Q2D79DP3
More data for this
Ligand-Target Pair
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