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Compile Data Set for Download or QSAR

Found 12 hits with Last Name = 'rocca' and Initial = 'm'   
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
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50362199
PNG
(CHEMBL1938840)
Show SMILES CC(C)(C)OC1Oc2ccccc2-c2nc(NN)ncc12
Show InChI InChI=1S/C15H18N4O2/c1-15(2,3)21-13-10-8-17-14(19-16)18-12(10)9-6-4-5-7-11(9)20-13/h4-8,13H,16H2,1-3H3,(H,17,18,19)
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n/an/a 54n/an/an/an/an/an/a



University of Genoa

Curated by ChEMBL


Assay Description
Inhibition of COX-1


Bioorg Med Chem Lett 22: 1125-9 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.103
BindingDB Entry DOI: 10.7270/Q2V12584
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50362199
PNG
(CHEMBL1938840)
Show SMILES CC(C)(C)OC1Oc2ccccc2-c2nc(NN)ncc12
Show InChI InChI=1S/C15H18N4O2/c1-15(2,3)21-13-10-8-17-14(19-16)18-12(10)9-6-4-5-7-11(9)20-13/h4-8,13H,16H2,1-3H3,(H,17,18,19)
PDB
MMDB

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n/an/a 60n/an/an/an/an/an/a



University of Genoa

Curated by ChEMBL


Assay Description
Inhibition of COX-2


Bioorg Med Chem Lett 22: 1125-9 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.103
BindingDB Entry DOI: 10.7270/Q2V12584
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM14361
PNG
((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1
Show InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
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n/an/a 90n/an/an/an/an/an/a



University of Genoa

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE4D3 expressed in baculoviral system


J Med Chem 57: 7061-72 (2014)


Article DOI: 10.1021/jm500855w
BindingDB Entry DOI: 10.7270/Q23N251C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50057795
PNG
(CHEMBL3326090)
Show SMILES COc1ccc(\C=N\OCC(O)CNN2CC(C)OC(C)C2)cc1OC1CCCC1
Show InChI InChI=1/C22H35N3O5/c1-16-13-25(14-17(2)29-16)23-12-19(26)15-28-24-11-18-8-9-21(27-3)22(10-18)30-20-6-4-5-7-20/h8-11,16-17,19-20,23,26H,4-7,12-15H2,1-3H3/b24-11+
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n/an/a 210n/an/an/an/an/an/a



University of Genoa

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE4D3 expressed in baculoviral system


J Med Chem 57: 7061-72 (2014)


Article DOI: 10.1021/jm500855w
BindingDB Entry DOI: 10.7270/Q23N251C
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50057791
PNG
(CHEMBL3326083)
Show SMILES COc1ccc(\C=N\N2CCOCC2)cc1OC1CCCC1
Show InChI InChI=1S/C17H24N2O3/c1-20-16-7-6-14(13-18-19-8-10-21-11-9-19)12-17(16)22-15-4-2-3-5-15/h6-7,12-13,15H,2-5,8-11H2,1H3/b18-13+
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n/an/a 660n/an/an/an/an/an/a



University of Genoa

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE4D3 expressed in baculoviral system


J Med Chem 57: 7061-72 (2014)


Article DOI: 10.1021/jm500855w
BindingDB Entry DOI: 10.7270/Q23N251C
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50057794
PNG
(CHEMBL3326089)
Show SMILES COc1ccc(\C=N\OCC(O)CNN2CCOCC2)cc1OC1CCCC1
Show InChI InChI=1/C20H31N3O5/c1-25-19-7-6-16(12-20(19)28-18-4-2-3-5-18)13-22-27-15-17(24)14-21-23-8-10-26-11-9-23/h6-7,12-13,17-18,21,24H,2-5,8-11,14-15H2,1H3/b22-13+
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n/an/a 1.26E+3n/an/an/an/an/an/a



University of Genoa

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE4D3 expressed in baculoviral system


J Med Chem 57: 7061-72 (2014)


Article DOI: 10.1021/jm500855w
BindingDB Entry DOI: 10.7270/Q23N251C
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50057792
PNG
(CHEMBL3326084)
Show SMILES COc1ccc(\C=N\N2CC(C)OC(C)C2)cc1OC1CCCC1
Show InChI InChI=1/C19H28N2O3/c1-14-12-21(13-15(2)23-14)20-11-16-8-9-18(22-3)19(10-16)24-17-6-4-5-7-17/h8-11,14-15,17H,4-7,12-13H2,1-3H3/b20-11+
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n/an/a 1.55E+3n/an/an/an/an/an/a



University of Genoa

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE4D3 expressed in baculoviral system


J Med Chem 57: 7061-72 (2014)


Article DOI: 10.1021/jm500855w
BindingDB Entry DOI: 10.7270/Q23N251C
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50057791
PNG
(CHEMBL3326083)
Show SMILES COc1ccc(\C=N\N2CCOCC2)cc1OC1CCCC1
Show InChI InChI=1S/C17H24N2O3/c1-20-16-7-6-14(13-18-19-8-10-21-11-9-19)12-17(16)22-15-4-2-3-5-15/h6-7,12-13,15H,2-5,8-11H2,1H3/b18-13+
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n/an/a 1.60E+3n/an/an/an/an/an/a



University of Genoa

Curated by ChEMBL


Assay Description
Inhibition of PDE4B2 (unknown origin)


J Med Chem 57: 7061-72 (2014)


Article DOI: 10.1021/jm500855w
BindingDB Entry DOI: 10.7270/Q23N251C
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50057793
PNG
(CHEMBL3326087)
Show SMILES COc1ccc(\C=N\OCC(O)CN2CCC(O)CC2)cc1OC1CCCC1
Show InChI InChI=1/C21H32N2O5/c1-26-20-7-6-16(12-21(20)28-19-4-2-3-5-19)13-22-27-15-18(25)14-23-10-8-17(24)9-11-23/h6-7,12-13,17-19,24-25H,2-5,8-11,14-15H2,1H3/b22-13+
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n/an/a 1.79E+3n/an/an/an/an/an/a



University of Genoa

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE4D3 expressed in baculoviral system


J Med Chem 57: 7061-72 (2014)


Article DOI: 10.1021/jm500855w
BindingDB Entry DOI: 10.7270/Q23N251C
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50299569
PNG
(3-(cyclopentyloxy)-4-methoxybenzaldehyde O-[2-(2,6...)
Show SMILES COc1ccc(\C=N\OCC(=O)N2CC(C)OC(C)C2)cc1OC1CCCC1
Show InChI InChI=1S/C21H30N2O5/c1-15-12-23(13-16(2)27-15)21(24)14-26-22-11-17-8-9-19(25-3)20(10-17)28-18-6-4-5-7-18/h8-11,15-16,18H,4-7,12-14H2,1-3H3/b22-11+
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n/an/a 1.91E+3n/an/an/an/an/an/a



University of Genoa

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE4D3 expressed in baculoviral system


J Med Chem 57: 7061-72 (2014)


Article DOI: 10.1021/jm500855w
BindingDB Entry DOI: 10.7270/Q23N251C
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50299568
PNG
(3-(Cyclopentyloxy)-4-methoxybenzaldehyde O-[3-(2,6...)
Show SMILES COc1ccc(\C=N\OCC(O)CN2CC(C)OC(C)C2)cc1OC1CCCC1
Show InChI InChI=1S/C22H34N2O5/c1-16-12-24(13-17(2)28-16)14-19(25)15-27-23-11-18-8-9-21(26-3)22(10-18)29-20-6-4-5-7-20/h8-11,16-17,19-20,25H,4-7,12-15H2,1-3H3/b23-11+
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n/an/a 3.46E+3n/an/an/an/an/an/a



University of Genoa

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE4D3 expressed in baculoviral system


J Med Chem 57: 7061-72 (2014)


Article DOI: 10.1021/jm500855w
BindingDB Entry DOI: 10.7270/Q23N251C
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50057795
PNG
(CHEMBL3326090)
Show SMILES COc1ccc(\C=N\OCC(O)CNN2CC(C)OC(C)C2)cc1OC1CCCC1
Show InChI InChI=1/C22H35N3O5/c1-16-13-25(14-17(2)29-16)23-12-19(26)15-28-24-11-18-8-9-21(27-3)22(10-18)30-20-6-4-5-7-20/h8-11,16-17,19-20,23,26H,4-7,12-15H2,1-3H3/b24-11+
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n/an/a 1.80E+4n/an/an/an/an/an/a



University of Genoa

Curated by ChEMBL


Assay Description
Inhibition of PDE4B2 (unknown origin)


J Med Chem 57: 7061-72 (2014)


Article DOI: 10.1021/jm500855w
BindingDB Entry DOI: 10.7270/Q23N251C
More data for this
Ligand-Target Pair