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PDB code 1XOM

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 14 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 4

  (294/344 = 85%)
(RAT)
BDBM14773
PNG
(4-cyano-4-(3-cyclopentyloxy-4-methoxy-phenyl)cyclo...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1(CCC(CC1)C(O)=O)C#N |(1.4,-2.1,;1.4,-.56,;.07,.21,;-1.27,-.56,;-2.6,.21,;-2.6,1.75,;-1.27,2.52,;.07,1.75,;1.4,2.52,;1.4,4.06,;2.65,4.96,;2.17,6.43,;.63,6.43,;.15,4.96,;-3.93,2.52,;-4.44,3.97,;-5.95,4.26,;-6.96,3.1,;-6.46,1.65,;-4.94,1.35,;-8.47,3.39,;-9.48,2.23,;-8.97,4.85,;-3.16,3.85,;-2.39,5.18,)|
Show InChI InChI=1S/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)
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118n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by PDSP Ki Database




J Pharmacol Exp Ther 305: 565-72 (2003)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase 4

  (294/344 = 85%)
(RAT)
BDBM14773
PNG
(4-cyano-4-(3-cyclopentyloxy-4-methoxy-phenyl)cyclo...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1(CCC(CC1)C(O)=O)C#N |(1.4,-2.1,;1.4,-.56,;.07,.21,;-1.27,-.56,;-2.6,.21,;-2.6,1.75,;-1.27,2.52,;.07,1.75,;1.4,2.52,;1.4,4.06,;2.65,4.96,;2.17,6.43,;.63,6.43,;.15,4.96,;-3.93,2.52,;-4.44,3.97,;-5.95,4.26,;-6.96,3.1,;-6.46,1.65,;-4.94,1.35,;-8.47,3.39,;-9.48,2.23,;-8.97,4.85,;-3.16,3.85,;-2.39,5.18,)|
Show InChI InChI=1S/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)
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200n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by PDSP Ki Database




J Pharmacol Exp Ther 305: 565-72 (2003)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase Type 4 (PDE4D)

  (349/349 = 100%)
(Homo sapiens (human))
BDBM14773
PNG
(4-cyano-4-(3-cyclopentyloxy-4-methoxy-phenyl)cyclo...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1(CCC(CC1)C(O)=O)C#N |(1.4,-2.1,;1.4,-.56,;.07,.21,;-1.27,-.56,;-2.6,.21,;-2.6,1.75,;-1.27,2.52,;.07,1.75,;1.4,2.52,;1.4,4.06,;2.65,4.96,;2.17,6.43,;.63,6.43,;.15,4.96,;-3.93,2.52,;-4.44,3.97,;-5.95,4.26,;-6.96,3.1,;-6.46,1.65,;-4.94,1.35,;-8.47,3.39,;-9.48,2.23,;-8.97,4.85,;-3.16,3.85,;-2.39,5.18,)|
Show InChI InChI=1S/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)
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n/an/a 11n/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-...


Structure 12: 2233-47 (2004)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase 4D (PDE4D)

  (334/344 = 97%)
(Homo sapiens (Human))
BDBM50346088
PNG
((1r,4r)-4-cyano-4-(3-(cyclopentyloxy)-4-methoxyphe...)
Show SMILES COc1ccc(cc1OC1CCCC1)[C@]1(CC[C@@H](CC1)C(O)=O)C#N |r,wU:17.22,14.25,(4.79,2.97,;3.46,3.74,;2.12,2.97,;.79,3.74,;-.54,2.97,;-.54,1.43,;.79,.66,;2.12,1.43,;3.46,.66,;3.46,-.88,;4.7,-1.79,;4.23,-3.25,;2.69,-3.25,;2.21,-1.79,;-1.88,.66,;-3.42,.71,;-4.23,-.6,;-3.51,-1.96,;-1.97,-2.01,;-1.16,-.7,;-4.33,-3.26,;-3.6,-4.62,;-5.87,-3.21,;-1.77,2.19,;-1.66,3.73,)|
Show InChI InChI=1/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)/t14-,20-
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n/an/a 11n/an/an/an/an/an/a



King's College London

Curated by ChEMBL


Assay Description
Inhibition of human PDE4D


Bioorg Med Chem 18: 2204-18 (2010)

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

  (309/357 = 87%)
(Homo sapiens (human))
BDBM14773
PNG
(4-cyano-4-(3-cyclopentyloxy-4-methoxy-phenyl)cyclo...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1(CCC(CC1)C(O)=O)C#N |(1.4,-2.1,;1.4,-.56,;.07,.21,;-1.27,-.56,;-2.6,.21,;-2.6,1.75,;-1.27,2.52,;.07,1.75,;1.4,2.52,;1.4,4.06,;2.65,4.96,;2.17,6.43,;.63,6.43,;.15,4.96,;-3.93,2.52,;-4.44,3.97,;-5.95,4.26,;-6.96,3.1,;-6.46,1.65,;-4.94,1.35,;-8.47,3.39,;-9.48,2.23,;-8.97,4.85,;-3.16,3.85,;-2.39,5.18,)|
Show InChI InChI=1S/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)
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n/an/a 25n/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-...


Structure 12: 2233-47 (2004)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase 4D (PDE4D)

  (334/344 = 97%)
(Homo sapiens (Human))
BDBM50346088
PNG
((1r,4r)-4-cyano-4-(3-(cyclopentyloxy)-4-methoxyphe...)
Show SMILES COc1ccc(cc1OC1CCCC1)[C@]1(CC[C@@H](CC1)C(O)=O)C#N |r,wU:17.22,14.25,(4.79,2.97,;3.46,3.74,;2.12,2.97,;.79,3.74,;-.54,2.97,;-.54,1.43,;.79,.66,;2.12,1.43,;3.46,.66,;3.46,-.88,;4.7,-1.79,;4.23,-3.25,;2.69,-3.25,;2.21,-1.79,;-1.88,.66,;-3.42,.71,;-4.23,-.6,;-3.51,-1.96,;-1.97,-2.01,;-1.16,-.7,;-4.33,-3.26,;-3.6,-4.62,;-5.87,-3.21,;-1.77,2.19,;-1.66,3.73,)|
Show InChI InChI=1/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)/t14-,20-
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n/an/a 27n/an/an/an/an/an/a



Asahi Kasei Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of human PDE4D3 incubated for 10 mins using cAMP and [3H]cAMP substrates


Bioorg Med Chem Lett 19: 3174-6 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase 4D (PDE4D)

  (334/344 = 97%)
(Homo sapiens (Human))
BDBM50346088
PNG
((1r,4r)-4-cyano-4-(3-(cyclopentyloxy)-4-methoxyphe...)
Show SMILES COc1ccc(cc1OC1CCCC1)[C@]1(CC[C@@H](CC1)C(O)=O)C#N |r,wU:17.22,14.25,(4.79,2.97,;3.46,3.74,;2.12,2.97,;.79,3.74,;-.54,2.97,;-.54,1.43,;.79,.66,;2.12,1.43,;3.46,.66,;3.46,-.88,;4.7,-1.79,;4.23,-3.25,;2.69,-3.25,;2.21,-1.79,;-1.88,.66,;-3.42,.71,;-4.23,-.6,;-3.51,-1.96,;-1.97,-2.01,;-1.16,-.7,;-4.33,-3.26,;-3.6,-4.62,;-5.87,-3.21,;-1.77,2.19,;-1.66,3.73,)|
Show InChI InChI=1/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)/t14-,20-
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n/an/a 39n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4D


J Med Chem 50: 344-9 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase 4D (PDE4D)

  (334/344 = 97%)
(Homo sapiens (Human))
BDBM50346088
PNG
((1r,4r)-4-cyano-4-(3-(cyclopentyloxy)-4-methoxyphe...)
Show SMILES COc1ccc(cc1OC1CCCC1)[C@]1(CC[C@@H](CC1)C(O)=O)C#N |r,wU:17.22,14.25,(4.79,2.97,;3.46,3.74,;2.12,2.97,;.79,3.74,;-.54,2.97,;-.54,1.43,;.79,.66,;2.12,1.43,;3.46,.66,;3.46,-.88,;4.7,-1.79,;4.23,-3.25,;2.69,-3.25,;2.21,-1.79,;-1.88,.66,;-3.42,.71,;-4.23,-.6,;-3.51,-1.96,;-1.97,-2.01,;-1.16,-.7,;-4.33,-3.26,;-3.6,-4.62,;-5.87,-3.21,;-1.77,2.19,;-1.66,3.73,)|
Show InChI InChI=1/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)/t14-,20-
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n/an/a 63n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of human Phosphodiesterase 4D from peripheral blood mononuclear cells


Bioorg Med Chem Lett 12: 233-5 (2001)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase 4D (PDE4D)

  (334/344 = 97%)
(Homo sapiens (Human))
BDBM50346088
PNG
((1r,4r)-4-cyano-4-(3-(cyclopentyloxy)-4-methoxyphe...)
Show SMILES COc1ccc(cc1OC1CCCC1)[C@]1(CC[C@@H](CC1)C(O)=O)C#N |r,wU:17.22,14.25,(4.79,2.97,;3.46,3.74,;2.12,2.97,;.79,3.74,;-.54,2.97,;-.54,1.43,;.79,.66,;2.12,1.43,;3.46,.66,;3.46,-.88,;4.7,-1.79,;4.23,-3.25,;2.69,-3.25,;2.21,-1.79,;-1.88,.66,;-3.42,.71,;-4.23,-.6,;-3.51,-1.96,;-1.97,-2.01,;-1.16,-.7,;-4.33,-3.26,;-3.6,-4.62,;-5.87,-3.21,;-1.77,2.19,;-1.66,3.73,)|
Show InChI InChI=1/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)/t14-,20-
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n/an/a 79n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibitory activity against Phosphodiesterase 4D (PDE4D) from human source expressed in Saccharomyces cerevisiae


J Med Chem 43: 675-82 (2000)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase 4

  (291/344 = 85%)
(Homo sapiens-Homo sapiens (human)-Homo sapiens (Hu...)
BDBM50346088
PNG
((1r,4r)-4-cyano-4-(3-(cyclopentyloxy)-4-methoxyphe...)
Show SMILES COc1ccc(cc1OC1CCCC1)[C@]1(CC[C@@H](CC1)C(O)=O)C#N |r,wU:17.22,14.25,(4.79,2.97,;3.46,3.74,;2.12,2.97,;.79,3.74,;-.54,2.97,;-.54,1.43,;.79,.66,;2.12,1.43,;3.46,.66,;3.46,-.88,;4.7,-1.79,;4.23,-3.25,;2.69,-3.25,;2.21,-1.79,;-1.88,.66,;-3.42,.71,;-4.23,-.6,;-3.51,-1.96,;-1.97,-2.01,;-1.16,-.7,;-4.33,-3.26,;-3.6,-4.62,;-5.87,-3.21,;-1.77,2.19,;-1.66,3.73,)|
Show InChI InChI=1/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)/t14-,20-
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n/an/a 120n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human phosphodiesterase 4


J Med Chem 48: 3449-62 (2005)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase 4

  (294/344 = 85%)
(RAT)
BDBM50346088
PNG
((1r,4r)-4-cyano-4-(3-(cyclopentyloxy)-4-methoxyphe...)
Show SMILES COc1ccc(cc1OC1CCCC1)[C@]1(CC[C@@H](CC1)C(O)=O)C#N |r,wU:17.22,14.25,(4.79,2.97,;3.46,3.74,;2.12,2.97,;.79,3.74,;-.54,2.97,;-.54,1.43,;.79,.66,;2.12,1.43,;3.46,.66,;3.46,-.88,;4.7,-1.79,;4.23,-3.25,;2.69,-3.25,;2.21,-1.79,;-1.88,.66,;-3.42,.71,;-4.23,-.6,;-3.51,-1.96,;-1.97,-2.01,;-1.16,-.7,;-4.33,-3.26,;-3.6,-4.62,;-5.87,-3.21,;-1.77,2.19,;-1.66,3.73,)|
Show InChI InChI=1/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)/t14-,20-
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n/an/a 310n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibitory activity against Phosphodiesterase 4B (PDE4B) from rat source expressed in Saccharomyces cerevisiae


J Med Chem 43: 675-82 (2000)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase 4 and 5 (PDE4 and PDE5)

  (291/344 = 85%)
(Homo sapiens)
BDBM50346088
PNG
((1r,4r)-4-cyano-4-(3-(cyclopentyloxy)-4-methoxyphe...)
Show SMILES COc1ccc(cc1OC1CCCC1)[C@]1(CC[C@@H](CC1)C(O)=O)C#N |r,wU:17.22,14.25,(4.79,2.97,;3.46,3.74,;2.12,2.97,;.79,3.74,;-.54,2.97,;-.54,1.43,;.79,.66,;2.12,1.43,;3.46,.66,;3.46,-.88,;4.7,-1.79,;4.23,-3.25,;2.69,-3.25,;2.21,-1.79,;-1.88,.66,;-3.42,.71,;-4.23,-.6,;-3.51,-1.96,;-1.97,-2.01,;-1.16,-.7,;-4.33,-3.26,;-3.6,-4.62,;-5.87,-3.21,;-1.77,2.19,;-1.66,3.73,)|
Show InChI InChI=1/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)/t14-,20-
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n/an/a 610n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4C


J Med Chem 50: 344-9 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase 4 and 5 (PDE4 and PDE5)

  (291/344 = 85%)
(Homo sapiens)
BDBM50346088
PNG
((1r,4r)-4-cyano-4-(3-(cyclopentyloxy)-4-methoxyphe...)
Show SMILES COc1ccc(cc1OC1CCCC1)[C@]1(CC[C@@H](CC1)C(O)=O)C#N |r,wU:17.22,14.25,(4.79,2.97,;3.46,3.74,;2.12,2.97,;.79,3.74,;-.54,2.97,;-.54,1.43,;.79,.66,;2.12,1.43,;3.46,.66,;3.46,-.88,;4.7,-1.79,;4.23,-3.25,;2.69,-3.25,;2.21,-1.79,;-1.88,.66,;-3.42,.71,;-4.23,-.6,;-3.51,-1.96,;-1.97,-2.01,;-1.16,-.7,;-4.33,-3.26,;-3.6,-4.62,;-5.87,-3.21,;-1.77,2.19,;-1.66,3.73,)|
Show InChI InChI=1/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)/t14-,20-
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n/an/a 813n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of human Phosphodiesterase 4C from peripheral blood mononuclear cells


Bioorg Med Chem Lett 12: 233-5 (2001)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase 4 and 5 (PDE4 and PDE5)

  (291/344 = 85%)
(Homo sapiens)
BDBM50346088
PNG
((1r,4r)-4-cyano-4-(3-(cyclopentyloxy)-4-methoxyphe...)
Show SMILES COc1ccc(cc1OC1CCCC1)[C@]1(CC[C@@H](CC1)C(O)=O)C#N |r,wU:17.22,14.25,(4.79,2.97,;3.46,3.74,;2.12,2.97,;.79,3.74,;-.54,2.97,;-.54,1.43,;.79,.66,;2.12,1.43,;3.46,.66,;3.46,-.88,;4.7,-1.79,;4.23,-3.25,;2.69,-3.25,;2.21,-1.79,;-1.88,.66,;-3.42,.71,;-4.23,-.6,;-3.51,-1.96,;-1.97,-2.01,;-1.16,-.7,;-4.33,-3.26,;-3.6,-4.62,;-5.87,-3.21,;-1.77,2.19,;-1.66,3.73,)|
Show InChI InChI=1/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)/t14-,20-
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n/an/a 840n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibitory activity against Phosphodiesterase 4C (PDE4C) from human source expressed in Saccharomyces cerevisiae


J Med Chem 43: 675-82 (2000)

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

Search BindingMOAD for More Affinity Data:

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