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Compile Data Set for Download or QSAR

Found 21 hits Enz. Inhib. hit(s) with all data for entry = 50012527   
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))
BDBM50120086
PNG
(8-Cyclohexylamino-1,3-diethyl-7-(3-fluoro-4-methox...)
Show SMILES CCn1c2nc(NC3CCCCC3)n(Cc3ccc(OC)c(F)c3)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C23H30FN5O3/c1-4-27-20-19(21(30)28(5-2)23(27)31)29(14-15-11-12-18(32-3)17(24)13-15)22(26-20)25-16-9-7-6-8-10-16/h11-13,16H,4-10,14H2,1-3H3,(H,25,26)
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n/an/a 0.300n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined


Bioorg Med Chem Lett 12: 3149-52 (2002)


BindingDB Entry DOI: 10.7270/Q2S46R83
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50120069
PNG
(8-Cyclohexylamino-1,3-diethyl-7-(3-fluoro-4-hydrox...)
Show SMILES CCn1c2nc(NC3CCCCC3)n(Cc3ccc(O)c(F)c3)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C22H28FN5O3/c1-3-26-19-18(20(30)27(4-2)22(26)31)28(13-14-10-11-17(29)16(23)12-14)21(25-19)24-15-8-6-5-7-9-15/h10-12,15,29H,3-9,13H2,1-2H3,(H,24,25)
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n/an/a 0.330n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined


Bioorg Med Chem Lett 12: 3149-52 (2002)


BindingDB Entry DOI: 10.7270/Q2S46R83
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50120079
PNG
(7-(3-Chloro-4-methoxy-benzyl)-8-cyclohexylamino-1,...)
Show SMILES CCn1c2nc(NC3CCCCC3)n(Cc3ccc(OC)c(Cl)c3)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C23H30ClN5O3/c1-4-27-20-19(21(30)28(5-2)23(27)31)29(14-15-11-12-18(32-3)17(24)13-15)22(26-20)25-16-9-7-6-8-10-16/h11-13,16H,4-10,14H2,1-3H3,(H,25,26)
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n/an/a 0.580n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined


Bioorg Med Chem Lett 12: 3149-52 (2002)


BindingDB Entry DOI: 10.7270/Q2S46R83
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50120074
PNG
(8-Cyclohexylamino-1,3-diethyl-7-(4-hydroxy-benzyl)...)
Show SMILES CCn1c2nc(NC3CCCCC3)n(Cc3ccc(O)cc3)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C22H29N5O3/c1-3-25-19-18(20(29)26(4-2)22(25)30)27(14-15-10-12-17(28)13-11-15)21(24-19)23-16-8-6-5-7-9-16/h10-13,16,28H,3-9,14H2,1-2H3,(H,23,24)
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n/an/a 0.600n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined


Bioorg Med Chem Lett 12: 3149-52 (2002)


BindingDB Entry DOI: 10.7270/Q2S46R83
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50120067
PNG
(8-Cyclopentylamino-1,3-diethyl-7-(3-fluoro-4-metho...)
Show SMILES CCn1c2nc(NC3CCCC3)n(Cc3ccc(OC)c(F)c3)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C22H28FN5O3/c1-4-26-19-18(20(29)27(5-2)22(26)30)28(21(25-19)24-15-8-6-7-9-15)13-14-10-11-17(31-3)16(23)12-14/h10-12,15H,4-9,13H2,1-3H3,(H,24,25)
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n/an/a 0.690n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined


Bioorg Med Chem Lett 12: 3149-52 (2002)


BindingDB Entry DOI: 10.7270/Q2S46R83
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50120072
PNG
(8-Cyclopentylamino-1,3-diethyl-7-(3-fluoro-4-hydro...)
Show SMILES CCn1c2nc(NC3CCCC3)n(Cc3ccc(O)c(F)c3)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C21H26FN5O3/c1-3-25-18-17(19(29)26(4-2)21(25)30)27(12-13-9-10-16(28)15(22)11-13)20(24-18)23-14-7-5-6-8-14/h9-11,14,28H,3-8,12H2,1-2H3,(H,23,24)
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n/an/a 0.820n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined


Bioorg Med Chem Lett 12: 3149-52 (2002)


BindingDB Entry DOI: 10.7270/Q2S46R83
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50120071
PNG
(7-(3-Chloro-4-methoxy-benzyl)-8-cyclopentylamino-1...)
Show SMILES CCn1c2nc(NC3CCCC3)n(Cc3ccc(OC)c(Cl)c3)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C22H28ClN5O3/c1-4-26-19-18(20(29)27(5-2)22(26)30)28(21(25-19)24-15-8-6-7-9-15)13-14-10-11-17(31-3)16(23)12-14/h10-12,15H,4-9,13H2,1-3H3,(H,24,25)
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n/an/a 1.10n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined


Bioorg Med Chem Lett 12: 3149-52 (2002)


BindingDB Entry DOI: 10.7270/Q2S46R83
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50120080
PNG
(8-Cyclohexylamino-1,3-diethyl-7-(3-hydroxy-benzyl)...)
Show SMILES CCn1c2nc(NC3CCCCC3)n(Cc3cccc(O)c3)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C22H29N5O3/c1-3-25-19-18(20(29)26(4-2)22(25)30)27(14-15-9-8-12-17(28)13-15)21(24-19)23-16-10-6-5-7-11-16/h8-9,12-13,16,28H,3-7,10-11,14H2,1-2H3,(H,23,24)
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n/an/a 1.20n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined


Bioorg Med Chem Lett 12: 3149-52 (2002)


BindingDB Entry DOI: 10.7270/Q2S46R83
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50120070
PNG
(8-Cyclopentylamino-1,3-diethyl-7-(4-methoxy-benzyl...)
Show SMILES CCn1c2nc(NC3CCCC3)n(Cc3ccc(O)cc3)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C21H27N5O3/c1-3-24-18-17(19(28)25(4-2)21(24)29)26(13-14-9-11-16(27)12-10-14)20(23-18)22-15-7-5-6-8-15/h9-12,15,27H,3-8,13H2,1-2H3,(H,22,23)
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n/an/a 1.5n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined


Bioorg Med Chem Lett 12: 3149-52 (2002)


BindingDB Entry DOI: 10.7270/Q2S46R83
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50120081
PNG
(7-(3-Bromo-4-methoxy-benzyl)-8-cyclohexylamino-1,3...)
Show SMILES CCn1c2nc(NC3CCCCC3)n(Cc3ccc(OC)c(Br)c3)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C23H30BrN5O3/c1-4-27-20-19(21(30)28(5-2)23(27)31)29(14-15-11-12-18(32-3)17(24)13-15)22(26-20)25-16-9-7-6-8-10-16/h11-13,16H,4-10,14H2,1-3H3,(H,25,26)
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n/an/a 1.70n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined


Bioorg Med Chem Lett 12: 3149-52 (2002)


BindingDB Entry DOI: 10.7270/Q2S46R83
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50120078
PNG
(7-(3-Chloro-4-hydroxy-benzyl)-8-cyclopentylamino-1...)
Show SMILES CCn1c2nc(NC3CCCC3)n(Cc3ccc(O)c(Cl)c3)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C21H26ClN5O3/c1-3-25-18-17(19(29)26(4-2)21(25)30)27(12-13-9-10-16(28)15(22)11-13)20(24-18)23-14-7-5-6-8-14/h9-11,14,28H,3-8,12H2,1-2H3,(H,23,24)
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n/an/a 1.80n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined


Bioorg Med Chem Lett 12: 3149-52 (2002)


BindingDB Entry DOI: 10.7270/Q2S46R83
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50120085
PNG
(7-(3-Chloro-4-hydroxy-benzyl)-8-cyclohexylamino-1,...)
Show SMILES CCn1c2nc(NC3CCCCC3)n(Cc3ccc(O)c(Cl)c3)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C22H28ClN5O3/c1-3-26-19-18(20(30)27(4-2)22(26)31)28(13-14-10-11-17(29)16(23)12-14)21(25-19)24-15-8-6-5-7-9-15/h10-12,15,29H,3-9,13H2,1-2H3,(H,24,25)
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n/an/a 2n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined


Bioorg Med Chem Lett 12: 3149-52 (2002)


BindingDB Entry DOI: 10.7270/Q2S46R83
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50120068
PNG
(8-Cyclopentylamino-1,3-diethyl-7-(4-methoxy-benzyl...)
Show SMILES CCn1c2nc(NC3CCCC3)n(Cc3ccc(OC)cc3)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C22H29N5O3/c1-4-25-19-18(20(28)26(5-2)22(25)29)27(14-15-10-12-17(30-3)13-11-15)21(24-19)23-16-8-6-7-9-16/h10-13,16H,4-9,14H2,1-3H3,(H,23,24)
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n/an/a 2.10n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined


Bioorg Med Chem Lett 12: 3149-52 (2002)


BindingDB Entry DOI: 10.7270/Q2S46R83
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50120083
PNG
(8-Cyclohexylamino-1,3-diethyl-7-(4-methoxy-benzyl)...)
Show SMILES CCn1c2nc(NC3CCCCC3)n(Cc3ccc(OC)cc3)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C23H31N5O3/c1-4-26-20-19(21(29)27(5-2)23(26)30)28(15-16-11-13-18(31-3)14-12-16)22(25-20)24-17-9-7-6-8-10-17/h11-14,17H,4-10,15H2,1-3H3,(H,24,25)
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n/an/a 2.60n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined


Bioorg Med Chem Lett 12: 3149-52 (2002)


BindingDB Entry DOI: 10.7270/Q2S46R83
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 3.5n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined


Bioorg Med Chem Lett 12: 3149-52 (2002)


BindingDB Entry DOI: 10.7270/Q2S46R83
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50120075
PNG
(7-Benzo[1,3]dioxol-5-ylmethyl-8-cyclohexylamino-1,...)
Show SMILES CCn1c2nc(NC3CCCCC3)n(Cc3ccc4OCOc4c3)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C23H29N5O4/c1-3-26-20-19(21(29)27(4-2)23(26)30)28(22(25-20)24-16-8-6-5-7-9-16)13-15-10-11-17-18(12-15)32-14-31-17/h10-12,16H,3-9,13-14H2,1-2H3,(H,24,25)
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n/an/a 3.70n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined


Bioorg Med Chem Lett 12: 3149-52 (2002)


BindingDB Entry DOI: 10.7270/Q2S46R83
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50120076
PNG
(8-Cyclohexylamino-1,3-diethyl-7-(4-hydroxy-3-methy...)
Show SMILES CCn1c2nc(NC3CCCCC3)n(Cc3ccc(O)c(C)c3)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C23H31N5O3/c1-4-26-20-19(21(30)27(5-2)23(26)31)28(14-16-11-12-18(29)15(3)13-16)22(25-20)24-17-9-7-6-8-10-17/h11-13,17,29H,4-10,14H2,1-3H3,(H,24,25)
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n/an/a 4.5n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined


Bioorg Med Chem Lett 12: 3149-52 (2002)


BindingDB Entry DOI: 10.7270/Q2S46R83
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50120073
PNG
(7-Benzyl-8-cyclopentylamino-1,3-diethyl-3,7-dihydr...)
Show SMILES CCn1c2nc(NC3CCCC3)n(Cc3ccccc3)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C21H27N5O2/c1-3-24-18-17(19(27)25(4-2)21(24)28)26(14-15-10-6-5-7-11-15)20(23-18)22-16-12-8-9-13-16/h5-7,10-11,16H,3-4,8-9,12-14H2,1-2H3,(H,22,23)
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n/an/a 10n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined


Bioorg Med Chem Lett 12: 3149-52 (2002)


BindingDB Entry DOI: 10.7270/Q2S46R83
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50120082
PNG
(7-Benzyl-8-cyclohexylamino-1,3-diethyl-3,7-dihydro...)
Show SMILES CCn1c2nc(NC3CCCCC3)n(Cc3ccccc3)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C22H29N5O2/c1-3-25-19-18(20(28)26(4-2)22(25)29)27(15-16-11-7-5-8-12-16)21(24-19)23-17-13-9-6-10-14-17/h5,7-8,11-12,17H,3-4,6,9-10,13-15H2,1-2H3,(H,23,24)
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n/an/a 12n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined


Bioorg Med Chem Lett 12: 3149-52 (2002)


BindingDB Entry DOI: 10.7270/Q2S46R83
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50120077
PNG
(8-Cyclohexylamino-1,3-diethyl-7-(4-methoxy-3-methy...)
Show SMILES CCn1c2nc(NC3CCCCC3)n(Cc3ccc(OC)c(C)c3)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C24H33N5O3/c1-5-27-21-20(22(30)28(6-2)24(27)31)29(15-17-12-13-19(32-4)16(3)14-17)23(26-21)25-18-10-8-7-9-11-18/h12-14,18H,5-11,15H2,1-4H3,(H,25,26)
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n/an/a 19n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined


Bioorg Med Chem Lett 12: 3149-52 (2002)


BindingDB Entry DOI: 10.7270/Q2S46R83
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50120084
PNG
(8-Cyclohexylamino-1,3-diethyl-7-(3-methoxy-benzyl)...)
Show SMILES CCn1c2nc(NC3CCCCC3)n(Cc3cccc(OC)c3)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C23H31N5O3/c1-4-26-20-19(21(29)27(5-2)23(26)30)28(15-16-10-9-13-18(14-16)31-3)22(25-20)24-17-11-7-6-8-12-17/h9-10,13-14,17H,4-8,11-12,15H2,1-3H3,(H,24,25)
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PubMed
n/an/a 100n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined


Bioorg Med Chem Lett 12: 3149-52 (2002)


BindingDB Entry DOI: 10.7270/Q2S46R83
More data for this
Ligand-Target Pair