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PDB code 1Y2E

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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 Type 4 (PDE4D)

  (349/349 = 100%)
(Homo sapiens (human))
BDBM14796
PNG
(Pyrazole carboxylic ester 19 | ethyl 1-(4-aminophe...)
Show SMILES CCOC(=O)c1c(C)nn(c1C)-c1ccc(N)cc1
Show InChI InChI=1S/C14H17N3O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-7-5-11(15)6-8-12/h5-8H,4,15H2,1-3H3
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Article
PubMed
n/an/a 160n/an/an/an/a7.530



Plexxikon



Assay Description
Phosphodiesterase activities were assayed in the presence of inhibitor compounds. Measurement takes advantage of the selective binding of 5-AMP or 5-...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase Type 4 (PDE4B)

  (309/357 = 87%)
(Homo sapiens (human))
BDBM14796
PNG
(Pyrazole carboxylic ester 19 | ethyl 1-(4-aminophe...)
Show SMILES CCOC(=O)c1c(C)nn(c1C)-c1ccc(N)cc1
Show InChI InChI=1S/C14H17N3O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-7-5-11(15)6-8-12/h5-8H,4,15H2,1-3H3
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n/an/a 350n/an/an/an/a7.530



Plexxikon



Assay Description
Phosphodiesterase activities were assayed in the presence of inhibitor compounds. Measurement takes advantage of the selective binding of 5-AMP or 5-...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Similar Ligands in BindingDB*

Found 8 hits Enzyme Inhibition Constant Data.   
Target
(Institution)
LigandTarget
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 Type 4 (PDE4B)

  (309/357 = 87%)
(Homo sapiens (human))
BDBM14795
PNG
(Pyrazole carboxylic ester 18 | ethyl 3,5-dimethyl-...)
Show SMILES CCOC(=O)c1c(C)nn(c1C)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C14H15N3O4/c1-4-21-14(18)13-9(2)15-16(10(13)3)11-5-7-12(8-6-11)17(19)20/h5-8H,4H2,1-3H3
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PubMed
n/an/a 840n/an/an/an/a7.530



Plexxikon



Assay Description
Phosphodiesterase activities were assayed in the presence of inhibitor compounds. Measurement takes advantage of the selective binding of 5-AMP or 5-...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Phosphodiesterase Type 4 (PDE4D)

  (349/349 = 100%)
(Homo sapiens (human))
BDBM14795
PNG
(Pyrazole carboxylic ester 18 | ethyl 3,5-dimethyl-...)
Show SMILES CCOC(=O)c1c(C)nn(c1C)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C14H15N3O4/c1-4-21-14(18)13-9(2)15-16(10(13)3)11-5-7-12(8-6-11)17(19)20/h5-8H,4H2,1-3H3
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n/an/a 1.00E+3n/an/an/an/a7.530



Plexxikon



Assay Description
Phosphodiesterase activities were assayed in the presence of inhibitor compounds. Measurement takes advantage of the selective binding of 5-AMP or 5-...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Phosphodiesterase Type 4 (PDE4D)

  (349/349 = 100%)
(Homo sapiens (human))
BDBM14792
PNG
(Pyrazole carboxylic ester 15 | ethyl 1-(4-tert-but...)
Show SMILES CCOC(=O)c1c(C)nn(c1C)-c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C18H24N2O2/c1-7-22-17(21)16-12(2)19-20(13(16)3)15-10-8-14(9-11-15)18(4,5)6/h8-11H,7H2,1-6H3
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PubMed
n/an/a 1.40E+4n/an/an/an/a7.530



Plexxikon



Assay Description
Phosphodiesterase activities were assayed in the presence of inhibitor compounds. Measurement takes advantage of the selective binding of 5-AMP or 5-...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Phosphodiesterase Type 4 (PDE4B)

  (309/357 = 87%)
(Homo sapiens (human))
BDBM14792
PNG
(Pyrazole carboxylic ester 15 | ethyl 1-(4-tert-but...)
Show SMILES CCOC(=O)c1c(C)nn(c1C)-c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C18H24N2O2/c1-7-22-17(21)16-12(2)19-20(13(16)3)15-10-8-14(9-11-15)18(4,5)6/h8-11H,7H2,1-6H3
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Article
PubMed
n/an/a 1.90E+4n/an/an/an/a7.530



Plexxikon



Assay Description
Phosphodiesterase activities were assayed in the presence of inhibitor compounds. Measurement takes advantage of the selective binding of 5-AMP or 5-...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Phosphodiesterase Type 4 (PDE4B)

  (309/357 = 87%)
(Homo sapiens (human))
BDBM14780
PNG
(Pyrazole carboxylic ester 3 | ethyl 3-methyl-1H-py...)
Show SMILES CCOC(=O)c1cn[nH]c1C
Show InChI InChI=1S/C7H10N2O2/c1-3-11-7(10)6-4-8-9-5(6)2/h4H,3H2,1-2H3,(H,8,9)
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PubMed
n/an/a>2.00E+5n/an/an/an/a7.530



Plexxikon



Assay Description
Phosphodiesterase activities were assayed in the presence of inhibitor compounds. Measurement takes advantage of the selective binding of 5-AMP or 5-...


Citation and Details
More data for this
Ligand-Target Pair
Phosphodiesterase Type 4 (PDE4D)

  (349/349 = 100%)
(Homo sapiens (human))
BDBM14778
PNG
(3,5-dimethyl-1H-pyrazole-4-carboxylic acid | Pyraz...)
Show SMILES Cc1n[nH]c(C)c1C(O)=O
Show InChI InChI=1S/C6H8N2O2/c1-3-5(6(9)10)4(2)8-7-3/h1-2H3,(H,7,8)(H,9,10)
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PubMed
n/an/a>2.00E+5n/an/an/an/a7.530



Plexxikon



Assay Description
Phosphodiesterase activities were assayed in the presence of inhibitor compounds. Measurement takes advantage of the selective binding of 5-AMP or 5-...


Citation and Details
More data for this
Ligand-Target Pair
Phosphodiesterase Type 4 (PDE4D)

  (349/349 = 100%)
(Homo sapiens (human))
BDBM14780
PNG
(Pyrazole carboxylic ester 3 | ethyl 3-methyl-1H-py...)
Show SMILES CCOC(=O)c1cn[nH]c1C
Show InChI InChI=1S/C7H10N2O2/c1-3-11-7(10)6-4-8-9-5(6)2/h4H,3H2,1-2H3,(H,8,9)
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PubMed
n/an/a>2.00E+5n/an/an/an/a7.530



Plexxikon



Assay Description
Phosphodiesterase activities were assayed in the presence of inhibitor compounds. Measurement takes advantage of the selective binding of 5-AMP or 5-...


Citation and Details
More data for this
Ligand-Target Pair
Phosphodiesterase Type 4 (PDE4B)

  (309/357 = 87%)
(Homo sapiens (human))
BDBM14778
PNG
(3,5-dimethyl-1H-pyrazole-4-carboxylic acid | Pyraz...)
Show SMILES Cc1n[nH]c(C)c1C(O)=O
Show InChI InChI=1S/C6H8N2O2/c1-3-5(6(9)10)4(2)8-7-3/h1-2H3,(H,7,8)(H,9,10)
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PubMed
n/an/a>2.00E+5n/an/an/an/a7.530



Plexxikon



Assay Description
Phosphodiesterase activities were assayed in the presence of inhibitor compounds. Measurement takes advantage of the selective binding of 5-AMP or 5-...


Citation and Details
More data for this
Ligand-Target Pair

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output