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PubMed code 18393409

Compile data set for download or QSAR
Found 16 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
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50261157
PNG
(5-(2-Ethoxy-5-(N-acetic acid,N'-5-(2-ethoxy-5-sulf...)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)NCCN(CC(O)=O)S(=O)(=O)c1ccc(OCC)c(c1)-c1nc2c(CCC)nn(C)c2c(=O)[nH]1
Show InChI InChI=1S/C38H46N10O10S2/c1-7-11-26-31-33(46(5)44-26)37(51)42-35(40-31)24-19-22(13-15-28(24)57-9-3)59(53,54)39-17-18-48(21-30(49)50)60(55,56)23-14-16-29(58-10-4)25(20-23)36-41-32-27(12-8-2)45-47(6)34(32)38(52)43-36/h13-16,19-20,39H,7-12,17-18,21H2,1-6H3,(H,49,50)(H,40,42,51)(H,41,43,52)
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n/an/a 38n/an/an/an/an/an/a



State University of Campinas

Curated by ChEMBL


Assay Description
Inhibition of PDE5 in human platelets after 5 mins by LC-MS/MS analysis


J Med Chem 51: 2807-15 (2008)


Article DOI: 10.1021/jm701400r
BindingDB Entry DOI: 10.7270/Q2NC6100
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50261649
PNG
(5-{2-Ethoxy-5-[(4-(4-nitrophenyl))piperazinylsulph...)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C27H31N7O6S/c1-4-6-22-24-25(31(3)30-22)27(35)29-26(28-24)21-17-20(11-12-23(21)40-5-2)41(38,39)33-15-13-32(14-16-33)18-7-9-19(10-8-18)34(36)37/h7-12,17H,4-6,13-16H2,1-3H3,(H,28,29,35)
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n/an/a 50n/an/an/an/an/an/a



State University of Campinas

Curated by ChEMBL


Assay Description
Inhibition of PDE5 in human platelets after 5 mins by LC-MS/MS analysis


J Med Chem 51: 2807-15 (2008)


Article DOI: 10.1021/jm701400r
BindingDB Entry DOI: 10.7270/Q2NC6100
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM14390
PNG
(5-[2-ethoxy-5-(4-methyl-1-piperazinylsulfonyl)phen...)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)
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n/an/a 53n/an/an/an/an/an/a



State University of Campinas

Curated by ChEMBL


Assay Description
Inhibition of PDE5 in human platelets after 5 mins by LC-MS/MS analysis


J Med Chem 51: 2807-15 (2008)


Article DOI: 10.1021/jm701400r
BindingDB Entry DOI: 10.7270/Q2NC6100
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50261602
PNG
(5-{2-Ethoxy-5-[(4-(2-fluorophenyl)piperazinylsulph...)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)c1ccccc1F
Show InChI InChI=1S/C27H31FN6O4S/c1-4-8-21-24-25(32(3)31-21)27(35)30-26(29-24)19-17-18(11-12-23(19)38-5-2)39(36,37)34-15-13-33(14-16-34)22-10-7-6-9-20(22)28/h6-7,9-12,17H,4-5,8,13-16H2,1-3H3,(H,29,30,35)
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n/an/a 60n/an/an/an/an/an/a



State University of Campinas

Curated by ChEMBL


Assay Description
Inhibition of PDE5 in human platelets after 5 mins by LC-MS/MS analysis


J Med Chem 51: 2807-15 (2008)


Article DOI: 10.1021/jm701400r
BindingDB Entry DOI: 10.7270/Q2NC6100
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50261603
PNG
(5-{2-Ethoxy-5-[(4-(4-fluorophenyl)piperazinylsulph...)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C27H31FN6O4S/c1-4-6-22-24-25(32(3)31-22)27(35)30-26(29-24)21-17-20(11-12-23(21)38-5-2)39(36,37)34-15-13-33(14-16-34)19-9-7-18(28)8-10-19/h7-12,17H,4-6,13-16H2,1-3H3,(H,29,30,35)
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n/an/a 70n/an/an/an/an/an/a



State University of Campinas

Curated by ChEMBL


Assay Description
Inhibition of PDE5 in human platelets after 5 mins by LC-MS/MS analysis


J Med Chem 51: 2807-15 (2008)


Article DOI: 10.1021/jm701400r
BindingDB Entry DOI: 10.7270/Q2NC6100
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50261652
PNG
(5-{2-Ethoxy-5-[(4-(1-(cyclohexyl))piperazinylsulph...)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C27H38N6O4S/c1-4-9-22-24-25(31(3)30-22)27(34)29-26(28-24)21-18-20(12-13-23(21)37-5-2)38(35,36)33-16-14-32(15-17-33)19-10-7-6-8-11-19/h12-13,18-19H,4-11,14-17H2,1-3H3,(H,28,29,34)
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n/an/a 70n/an/an/an/an/an/a



State University of Campinas

Curated by ChEMBL


Assay Description
Inhibition of PDE5 in human platelets after 5 mins by LC-MS/MS analysis


J Med Chem 51: 2807-15 (2008)


Article DOI: 10.1021/jm701400r
BindingDB Entry DOI: 10.7270/Q2NC6100
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50261647
PNG
(5-{2-Ethoxy-5-[(4-(3-chlorophenyl))piperazinylsulp...)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)c1cccc(Cl)c1
Show InChI InChI=1S/C27H31ClN6O4S/c1-4-7-22-24-25(32(3)31-22)27(35)30-26(29-24)21-17-20(10-11-23(21)38-5-2)39(36,37)34-14-12-33(13-15-34)19-9-6-8-18(28)16-19/h6,8-11,16-17H,4-5,7,12-15H2,1-3H3,(H,29,30,35)
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n/an/a 100n/an/an/an/an/an/a



State University of Campinas

Curated by ChEMBL


Assay Description
Inhibition of PDE5 in human platelets after 5 mins by LC-MS/MS analysis


J Med Chem 51: 2807-15 (2008)


Article DOI: 10.1021/jm701400r
BindingDB Entry DOI: 10.7270/Q2NC6100
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50261648
PNG
(5-{2-Ethoxy-5-[(4-(4-chlorophenyl))piperazinylsulp...)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C27H31ClN6O4S/c1-4-6-22-24-25(32(3)31-22)27(35)30-26(29-24)21-17-20(11-12-23(21)38-5-2)39(36,37)34-15-13-33(14-16-34)19-9-7-18(28)8-10-19/h7-12,17H,4-6,13-16H2,1-3H3,(H,29,30,35)
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n/an/a 140n/an/an/an/an/an/a



State University of Campinas

Curated by ChEMBL


Assay Description
Inhibition of PDE5 in human platelets after 5 mins by LC-MS/MS analysis


J Med Chem 51: 2807-15 (2008)


Article DOI: 10.1021/jm701400r
BindingDB Entry DOI: 10.7270/Q2NC6100
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50261574
PNG
(5-{2-Ethoxy-5-[(4-(1-(2-methoxyphenyl))piperazinyl...)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)c1ccccc1OC
Show InChI InChI=1S/C28H34N6O5S/c1-5-9-21-25-26(32(3)31-21)28(35)30-27(29-25)20-18-19(12-13-23(20)39-6-2)40(36,37)34-16-14-33(15-17-34)22-10-7-8-11-24(22)38-4/h7-8,10-13,18H,5-6,9,14-17H2,1-4H3,(H,29,30,35)
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n/an/a 150n/an/an/an/an/an/a



State University of Campinas

Curated by ChEMBL


Assay Description
Inhibition of PDE5 in human platelets after 5 mins by LC-MS/MS analysis


J Med Chem 51: 2807-15 (2008)


Article DOI: 10.1021/jm701400r
BindingDB Entry DOI: 10.7270/Q2NC6100
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50261154
PNG
(5-(2-Ethoxy-5-(N-phenyl-ethylenediamine-sulfonyl)p...)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)NCCNc1ccccc1
Show InChI InChI=1S/C25H30N6O4S/c1-4-9-20-22-23(31(3)30-20)25(32)29-24(28-22)19-16-18(12-13-21(19)35-5-2)36(33,34)27-15-14-26-17-10-7-6-8-11-17/h6-8,10-13,16,26-27H,4-5,9,14-15H2,1-3H3,(H,28,29,32)
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n/an/a 200n/an/an/an/an/an/a



State University of Campinas

Curated by ChEMBL


Assay Description
Inhibition of PDE5 in human platelets after 5 mins by LC-MS/MS analysis


J Med Chem 51: 2807-15 (2008)


Article DOI: 10.1021/jm701400r
BindingDB Entry DOI: 10.7270/Q2NC6100
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50261158
PNG
(5-(2-Ethoxy-5-(N-ethanol,N'-5-(2-ethoxy-5-sulfonyl...)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)NCCN(CCO)S(=O)(=O)c1ccc(OCC)c(c1)-c1nc2c(CCC)nn(C)c2c(=O)[nH]1
Show InChI InChI=1S/C38H48N10O9S2/c1-7-11-27-31-33(46(5)44-27)37(50)42-35(40-31)25-21-23(13-15-29(25)56-9-3)58(52,53)39-17-18-48(19-20-49)59(54,55)24-14-16-30(57-10-4)26(22-24)36-41-32-28(12-8-2)45-47(6)34(32)38(51)43-36/h13-16,21-22,39,49H,7-12,17-20H2,1-6H3,(H,40,42,50)(H,41,43,51)
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n/an/a 310n/an/an/an/an/an/a



State University of Campinas

Curated by ChEMBL


Assay Description
Inhibition of PDE5 in human platelets after 5 mins by LC-MS/MS analysis


J Med Chem 51: 2807-15 (2008)


Article DOI: 10.1021/jm701400r
BindingDB Entry DOI: 10.7270/Q2NC6100
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50261651
PNG
(5-{2-Ethoxy-5-[(4-(1-piperonyl)piperazinylsulphony...)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(Cc2ccc3OCOc3c2)CC1
Show InChI InChI=1S/C29H34N6O6S/c1-4-6-22-26-27(33(3)32-22)29(36)31-28(30-26)21-16-20(8-10-23(21)39-5-2)42(37,38)35-13-11-34(12-14-35)17-19-7-9-24-25(15-19)41-18-40-24/h7-10,15-16H,4-6,11-14,17-18H2,1-3H3,(H,30,31,36)
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n/an/a 320n/an/an/an/an/an/a



State University of Campinas

Curated by ChEMBL


Assay Description
Inhibition of PDE5 in human platelets after 5 mins by LC-MS/MS analysis


J Med Chem 51: 2807-15 (2008)


Article DOI: 10.1021/jm701400r
BindingDB Entry DOI: 10.7270/Q2NC6100
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50261650
PNG
(5-{2-Ethoxy-5-[4-(1-naphthyl)piperazinylsulphonyl]...)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)c1cccc2ccccc12
Show InChI InChI=1S/C31H34N6O4S/c1-4-9-25-28-29(35(3)34-25)31(38)33-30(32-28)24-20-22(14-15-27(24)41-5-2)42(39,40)37-18-16-36(17-19-37)26-13-8-11-21-10-6-7-12-23(21)26/h6-8,10-15,20H,4-5,9,16-19H2,1-3H3,(H,32,33,38)
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n/an/a 370n/an/an/an/an/an/a



State University of Campinas

Curated by ChEMBL


Assay Description
Inhibition of PDE5 in human platelets after 5 mins by LC-MS/MS analysis


J Med Chem 51: 2807-15 (2008)


Article DOI: 10.1021/jm701400r
BindingDB Entry DOI: 10.7270/Q2NC6100
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50261156
PNG
(5-(2-Ethoxy-5-(N-acetic acid ethylenediamine-sulfo...)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)NCCNCC(O)=O
Show InChI InChI=1S/C21H28N6O6S/c1-4-6-15-18-19(27(3)26-15)21(30)25-20(24-18)14-11-13(7-8-16(14)33-5-2)34(31,32)23-10-9-22-12-17(28)29/h7-8,11,22-23H,4-6,9-10,12H2,1-3H3,(H,28,29)(H,24,25,30)
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n/an/a 500n/an/an/an/an/an/a



State University of Campinas

Curated by ChEMBL


Assay Description
Inhibition of PDE5 in human platelets after 5 mins by LC-MS/MS analysis


J Med Chem 51: 2807-15 (2008)


Article DOI: 10.1021/jm701400r
BindingDB Entry DOI: 10.7270/Q2NC6100
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50261155
PNG
(5-(2-Ethoxy-5-(N-naphthyl-ethylenediamine-sulfonyl...)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)NCCNc1cccc2ccccc12
Show InChI InChI=1S/C29H32N6O4S/c1-4-9-24-26-27(35(3)34-24)29(36)33-28(32-26)22-18-20(14-15-25(22)39-5-2)40(37,38)31-17-16-30-23-13-8-11-19-10-6-7-12-21(19)23/h6-8,10-15,18,30-31H,4-5,9,16-17H2,1-3H3,(H,32,33,36)
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n/an/a 510n/an/an/an/an/an/a



State University of Campinas

Curated by ChEMBL


Assay Description
Inhibition of PDE5 in human platelets after 5 mins by LC-MS/MS analysis


J Med Chem 51: 2807-15 (2008)


Article DOI: 10.1021/jm701400r
BindingDB Entry DOI: 10.7270/Q2NC6100
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50261653
PNG
(4-Nitrooxy-butyric acid 2-{4-[4-ethoxy-3-(1-methyl...)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(CCOC(=O)CCCO[N+]([O-])=O)CC1
Show InChI InChI=1S/C27H37N7O9S/c1-4-7-21-24-25(31(3)30-21)27(36)29-26(28-24)20-18-19(9-10-22(20)41-5-2)44(39,40)33-13-11-32(12-14-33)15-17-42-23(35)8-6-16-43-34(37)38/h9-10,18H,4-8,11-17H2,1-3H3,(H,28,29,36)
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n/an/a 530n/an/an/an/an/an/a



State University of Campinas

Curated by ChEMBL


Assay Description
Inhibition of PDE5 in human platelets after 5 mins by LC-MS/MS analysis


J Med Chem 51: 2807-15 (2008)


Article DOI: 10.1021/jm701400r
BindingDB Entry DOI: 10.7270/Q2NC6100
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%