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Compile Data Set for Download or QSAR

Found 7 hits of kd data for polymerid = 5066   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50525060
PNG
(CHEMBL4462192)
Show SMILES CCCOc1ccc(NC(=O)CN2CCN(C)CC2)cc1-c1nc(CC)c(CC)c(=O)[nH]1
Show InChI InChI=1S/C24H35N5O3/c1-5-14-32-21-9-8-17(25-22(30)16-29-12-10-28(4)11-13-29)15-19(21)23-26-20(7-3)18(6-2)24(31)27-23/h8-9,15H,5-7,10-14,16H2,1-4H3,(H,25,30)(H,26,27,31)
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n/an/an/a 0.820n/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human PDE5A1 catalytic domain (535 to 860 residues) expressed in Escherichia coli BL21 DE3 Rosetta2 pLysS cells asses...


J Med Chem 62: 4979-4990 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00123
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50399909
PNG
(CHEMBL2180945)
Show SMILES CCCOc1ccc(cc1-c1nc(CC)c(CC)c(=O)[nH]1)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C22H32N4O4S/c1-5-14-30-20-9-8-16(31(28,29)26-12-10-25(4)11-13-26)15-18(20)21-23-19(7-3)17(6-2)22(27)24-21/h8-9,15H,5-7,10-14H2,1-4H3,(H,23,24,27)
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n/an/an/a 1.30n/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human PDE5A1 catalytic domain (535 to 860 residues) expressed in Escherichia coli BL21 DE3 Rosetta2 pLysS cells asses...


J Med Chem 62: 4979-4990 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00123
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50005092
PNG
(CHEMBL1915520)
Show SMILES CCCOc1ccc(cc1-c1nc(CC)c(I)c(=O)[nH]1)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C20H27IN4O4S/c1-4-12-29-17-7-6-14(30(27,28)25-10-8-24(3)9-11-25)13-15(17)19-22-16(5-2)18(21)20(26)23-19/h6-7,13H,4-5,8-12H2,1-3H3,(H,22,23,26)
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n/an/an/a 150n/an/an/an/an/a



Chinese Academy of Sciences (CAS)

Curated by ChEMBL


Assay Description
Binding affinity to recombinant PDE5 catalytic domain (unknown origin) by ITC analysis


J Med Chem 57: 3588-93 (2014)


Article DOI: 10.1021/jm5002315
BindingDB Entry DOI: 10.7270/Q24Q7WH7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50005060
PNG
(CHEMBL1915519)
Show SMILES CCCOc1ccc(cc1-c1nc(CC)c(Br)c(=O)[nH]1)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C20H27BrN4O4S/c1-4-12-29-17-7-6-14(30(27,28)25-10-8-24(3)9-11-25)13-15(17)19-22-16(5-2)18(21)20(26)23-19/h6-7,13H,4-5,8-12H2,1-3H3,(H,22,23,26)
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n/an/an/a 420n/an/an/an/an/a



Chinese Academy of Sciences (CAS)

Curated by ChEMBL


Assay Description
Binding affinity to recombinant PDE5 catalytic domain (unknown origin) by ITC analysis


J Med Chem 57: 3588-93 (2014)


Article DOI: 10.1021/jm5002315
BindingDB Entry DOI: 10.7270/Q24Q7WH7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50005042
PNG
(CHEMBL1915518)
Show SMILES CCCOc1ccc(cc1-c1nc(CC)c(Cl)c(=O)[nH]1)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C20H27ClN4O4S/c1-4-12-29-17-7-6-14(30(27,28)25-10-8-24(3)9-11-25)13-15(17)19-22-16(5-2)18(21)20(26)23-19/h6-7,13H,4-5,8-12H2,1-3H3,(H,22,23,26)
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n/an/an/a 770n/an/an/an/an/a



Chinese Academy of Sciences (CAS)

Curated by ChEMBL


Assay Description
Binding affinity to recombinant PDE5 catalytic domain (unknown origin) by ITC analysis


J Med Chem 57: 3588-93 (2014)


Article DOI: 10.1021/jm5002315
BindingDB Entry DOI: 10.7270/Q24Q7WH7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50005032
PNG
(CHEMBL1915516)
Show SMILES CCCOc1ccc(cc1-c1nc(CC)cc(=O)[nH]1)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C20H28N4O4S/c1-4-12-28-18-7-6-16(29(26,27)24-10-8-23(3)9-11-24)14-17(18)20-21-15(5-2)13-19(25)22-20/h6-7,13-14H,4-5,8-12H2,1-3H3,(H,21,22,25)
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n/an/an/a 1.50E+3n/an/an/an/an/a



Chinese Academy of Sciences (CAS)

Curated by ChEMBL


Assay Description
Binding affinity to recombinant PDE5 catalytic domain (unknown origin) by ITC analysis


J Med Chem 57: 3588-93 (2014)


Article DOI: 10.1021/jm5002315
BindingDB Entry DOI: 10.7270/Q24Q7WH7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50005033
PNG
(CHEMBL1915517)
Show SMILES CCCOc1ccc(cc1-c1nc(CC)c(F)c(=O)[nH]1)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C20H27FN4O4S/c1-4-12-29-17-7-6-14(30(27,28)25-10-8-24(3)9-11-25)13-15(17)19-22-16(5-2)18(21)20(26)23-19/h6-7,13H,4-5,8-12H2,1-3H3,(H,22,23,26)
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n/an/an/a 1.70E+3n/an/an/an/an/a



Chinese Academy of Sciences (CAS)

Curated by ChEMBL


Assay Description
Binding affinity to recombinant PDE5 catalytic domain (unknown origin) by ITC analysis


J Med Chem 57: 3588-93 (2014)


Article DOI: 10.1021/jm5002315
BindingDB Entry DOI: 10.7270/Q24Q7WH7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)