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PubMed code 23409953

Compile data set for download or QSAR
Found 13 hits of Enzyme Inhibition Constant Data   
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


(Trypanosoma brucei)		BDBM50427452
PNG
(CHEMBL2326941)
Show SMILES COc1ccc(cc1OCCCCOc1ccc(cc1)-c1nnn[nH]1)C1=NN(C2CCCCCC2)C(=O)[C@@H]2CC=CC[C@H]12 |r,c:43,t:28|
Show InChI InChI=1S/C33H40N6O4/c1-41-29-19-16-24(31-27-12-6-7-13-28(27)33(40)39(36-31)25-10-4-2-3-5-11-25)22-30(29)43-21-9-8-20-42-26-17-14-23(15-18-26)32-34-37-38-35-32/h6-7,14-19,22,25,27-28H,2-5,8-13,20-21H2,1H3,(H,34,35,37,38)/t27-,28+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei full length PDEB1 expressed in insect SF21 cells using cAMP as substrate by scintillation proximity assay

J Med Chem 56: 2087-96 (2013)


Article DOI: 10.1021/jm3017877
BindingDB Entry DOI: 10.7270/Q2319X7M
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))		BDBM53163
PNG
((3E)-5-bromo-1H-indole-2,3-dione 3-[(3-methylpheny...)
Show SMILES Cc1cccc(NNC2=c3cc(Br)ccc3=NC2=O)c1 |c:8,16|
Show InChI InChI=1S/C15H12BrN3O/c1-9-3-2-4-11(7-9)18-19-14-12-8-10(16)5-6-13(12)17-15(14)20/h2-8,18H,1H3,(H,17,19,20)
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n/an/a 5.00E+3n/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Inhibition of human full length PDE4B expressed in insect SF21 cells using cAMP as substrate by scintillation proximity assay

J Med Chem 56: 2087-96 (2013)


Article DOI: 10.1021/jm3017877
BindingDB Entry DOI: 10.7270/Q2319X7M
More data for this
Ligand-Target Pair
Phosphodiesterase


(Trypanosoma brucei)		BDBM50427451
PNG
(CHEMBL2326942)
Show SMILES CCCn1c2nc(CC(C)C)nc(SCC(=O)c3ccc(Cl)cc3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C22H25ClN4O3S/c1-5-10-27-19-18(21(29)26(4)22(27)30)20(25-17(24-19)11-13(2)3)31-12-16(28)14-6-8-15(23)9-7-14/h6-9,13H,5,10-12H2,1-4H3
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n/an/a 1.00E+4n/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei full length PDEB1 expressed in insect SF21 cells using cAMP as substrate by scintillation proximity assay

J Med Chem 56: 2087-96 (2013)


Article DOI: 10.1021/jm3017877
BindingDB Entry DOI: 10.7270/Q2319X7M
More data for this
Ligand-Target Pair
Phosphodiesterase


(Trypanosoma brucei)		BDBM50427450
PNG
(CHEMBL2326943)
Show SMILES O=C(CCCSc1ncnc2sc(cc12)-c1ccccc1)N1CCOCC1
Show InChI InChI=1S/C20H21N3O2S2/c24-18(23-8-10-25-11-9-23)7-4-12-26-19-16-13-17(15-5-2-1-3-6-15)27-20(16)22-14-21-19/h1-3,5-6,13-14H,4,7-12H2
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n/an/a 1.20E+4n/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei full length PDEB1 expressed in insect SF21 cells using cAMP as substrate by scintillation proximity assay

J Med Chem 56: 2087-96 (2013)


Article DOI: 10.1021/jm3017877
BindingDB Entry DOI: 10.7270/Q2319X7M
More data for this
Ligand-Target Pair
Phosphodiesterase


(Trypanosoma brucei)		BDBM53163
PNG
((3E)-5-bromo-1H-indole-2,3-dione 3-[(3-methylpheny...)
Show SMILES Cc1cccc(NNC2=c3cc(Br)ccc3=NC2=O)c1 |c:8,16|
Show InChI InChI=1S/C15H12BrN3O/c1-9-3-2-4-11(7-9)18-19-14-12-8-10(16)5-6-13(12)17-15(14)20/h2-8,18H,1H3,(H,17,19,20)
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n/an/a 1.30E+4n/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei full length PDEB1 expressed in insect SF21 cells using cAMP as substrate by scintillation proximity assay

J Med Chem 56: 2087-96 (2013)


Article DOI: 10.1021/jm3017877
BindingDB Entry DOI: 10.7270/Q2319X7M
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))		BDBM50427450
PNG
(CHEMBL2326943)
Show SMILES O=C(CCCSc1ncnc2sc(cc12)-c1ccccc1)N1CCOCC1
Show InChI InChI=1S/C20H21N3O2S2/c24-18(23-8-10-25-11-9-23)7-4-12-26-19-16-13-17(15-5-2-1-3-6-15)27-20(16)22-14-21-19/h1-3,5-6,13-14H,4,7-12H2
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n/an/a 1.40E+4n/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Inhibition of human full length PDE4B expressed in insect SF21 cells using cAMP as substrate by scintillation proximity assay

J Med Chem 56: 2087-96 (2013)


Article DOI: 10.1021/jm3017877
BindingDB Entry DOI: 10.7270/Q2319X7M
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))		BDBM50427448
PNG
(CHEMBL2326945)
Show SMILES O=C(CCc1nc2ccccc2n(CCc2ccccc2)c1=O)N1CCCCC1
Show InChI InChI=1S/C24H27N3O2/c28-23(26-16-7-2-8-17-26)14-13-21-24(29)27(18-15-19-9-3-1-4-10-19)22-12-6-5-11-20(22)25-21/h1,3-6,9-12H,2,7-8,13-18H2
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n/an/a 1.50E+4n/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Inhibition of human full length PDE4B expressed in insect SF21 cells using cAMP as substrate by scintillation proximity assay

J Med Chem 56: 2087-96 (2013)


Article DOI: 10.1021/jm3017877
BindingDB Entry DOI: 10.7270/Q2319X7M
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))		BDBM50427449
PNG
(CHEMBL2326944)
Show SMILES O=C(CCCN1C(=O)c2cccc3cccc(C1=O)c23)N(Cc1ccco1)C1CC1
Show InChI InChI=1S/C24H22N2O4/c27-21(26(17-11-12-17)15-18-7-4-14-30-18)10-3-13-25-23(28)19-8-1-5-16-6-2-9-20(22(16)19)24(25)29/h1-2,4-9,14,17H,3,10-13,15H2
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n/an/a 1.60E+4n/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Inhibition of human full length PDE4B expressed in insect SF21 cells using cAMP as substrate by scintillation proximity assay

J Med Chem 56: 2087-96 (2013)


Article DOI: 10.1021/jm3017877
BindingDB Entry DOI: 10.7270/Q2319X7M
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))		BDBM50427451
PNG
(CHEMBL2326942)
Show SMILES CCCn1c2nc(CC(C)C)nc(SCC(=O)c3ccc(Cl)cc3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C22H25ClN4O3S/c1-5-10-27-19-18(21(29)26(4)22(27)30)20(25-17(24-19)11-13(2)3)31-12-16(28)14-6-8-15(23)9-7-14/h6-9,13H,5,10-12H2,1-4H3
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n/an/a 2.60E+4n/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Inhibition of human full length PDE4B expressed in insect SF21 cells using cAMP as substrate by scintillation proximity assay

J Med Chem 56: 2087-96 (2013)


Article DOI: 10.1021/jm3017877
BindingDB Entry DOI: 10.7270/Q2319X7M
More data for this
Ligand-Target Pair
Phosphodiesterase


(Trypanosoma brucei)		BDBM50427449
PNG
(CHEMBL2326944)
Show SMILES O=C(CCCN1C(=O)c2cccc3cccc(C1=O)c23)N(Cc1ccco1)C1CC1
Show InChI InChI=1S/C24H22N2O4/c27-21(26(17-11-12-17)15-18-7-4-14-30-18)10-3-13-25-23(28)19-8-1-5-16-6-2-9-20(22(16)19)24(25)29/h1-2,4-9,14,17H,3,10-13,15H2
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n/an/a 4.10E+4n/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei full length PDEB1 expressed in insect SF21 cells using cAMP as substrate by scintillation proximity assay

J Med Chem 56: 2087-96 (2013)


Article DOI: 10.1021/jm3017877
BindingDB Entry DOI: 10.7270/Q2319X7M
More data for this
Ligand-Target Pair
Phosphodiesterase


(Trypanosoma brucei)		BDBM50427448
PNG
(CHEMBL2326945)
Show SMILES O=C(CCc1nc2ccccc2n(CCc2ccccc2)c1=O)N1CCCCC1
Show InChI InChI=1S/C24H27N3O2/c28-23(26-16-7-2-8-17-26)14-13-21-24(29)27(18-15-19-9-3-1-4-10-19)22-12-6-5-11-20(22)25-21/h1,3-6,9-12H,2,7-8,13-18H2
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n/an/a 5.40E+4n/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei full length PDEB1 expressed in insect SF21 cells using cAMP as substrate by scintillation proximity assay

J Med Chem 56: 2087-96 (2013)


Article DOI: 10.1021/jm3017877
BindingDB Entry DOI: 10.7270/Q2319X7M
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))		BDBM50427447
PNG
(CHEMBL2326946)
Show SMILES O=C(NCc1ccc(Cn2cncn2)cc1)c1ccc2[nH]c3CCCCc3c2c1
Show InChI InChI=1S/C23H23N5O/c29-23(18-9-10-22-20(11-18)19-3-1-2-4-21(19)27-22)25-12-16-5-7-17(8-6-16)13-28-15-24-14-26-28/h5-11,14-15,27H,1-4,12-13H2,(H,25,29)
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n/an/a 6.80E+4n/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Inhibition of human full length PDE4B expressed in insect SF21 cells using cAMP as substrate by scintillation proximity assay

J Med Chem 56: 2087-96 (2013)


Article DOI: 10.1021/jm3017877
BindingDB Entry DOI: 10.7270/Q2319X7M
More data for this
Ligand-Target Pair
Phosphodiesterase


(Trypanosoma brucei)		BDBM50427447
PNG
(CHEMBL2326946)
Show SMILES O=C(NCc1ccc(Cn2cncn2)cc1)c1ccc2[nH]c3CCCCc3c2c1
Show InChI InChI=1S/C23H23N5O/c29-23(18-9-10-22-20(11-18)19-3-1-2-4-21(19)27-22)25-12-16-5-7-17(8-6-16)13-28-15-24-14-26-28/h5-11,14-15,27H,1-4,12-13H2,(H,25,29)
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n/an/a 7.50E+4n/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei full length PDEB1 expressed in insect SF21 cells using cAMP as substrate by scintillation proximity assay

J Med Chem 56: 2087-96 (2013)


Article DOI: 10.1021/jm3017877
BindingDB Entry DOI: 10.7270/Q2319X7M
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%