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Compile Data Set for Download or QSAR

Found 1878 hits with Last Name = 'jiang' and Initial = 'w'   
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
Phosphodiesterase 5A


(Rattus norvegicus)
BDBM50163573
PNG
((R)-3-(2,3-Dihydro-benzofuran-5-yl)-2-(5-pyridin-2...)
Show SMILES Oc1c2CN([C@@H](c2nc2ccccc12)c1ccc2OCCc2c1)c1ncc(cn1)-c1ccccn1
Show InChI InChI=1S/C28H21N5O2/c34-27-20-5-1-2-7-23(20)32-25-21(27)16-33(26(25)18-8-9-24-17(13-18)10-12-35-24)28-30-14-19(15-31-28)22-6-3-4-11-29-22/h1-9,11,13-15,26H,10,12,16H2,(H,32,34)/t26-/m1/s1
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0.0190n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 5 in rat fetal lung fibroblast (RFL-6) cells


J Med Chem 48: 2126-33 (2005)


Article DOI: 10.1021/jm0401098
BindingDB Entry DOI: 10.7270/Q2WH2QR5
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50192770
PNG
(CHEMBL3956096)
Show SMILES C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3)c3ccc1c(C)c3)c2)C1(CCCCC1)C(O)=O |r|
Show InChI InChI=1/C37H40FN5O5/c1-21-15-23-7-10-27(21)22(2)20-48-36(47)42-25-9-12-30(37(35(45)46)13-5-4-6-14-37)24(16-25)19-43(3)34(44)32(23)41-26-8-11-28-29(17-26)31(38)18-40-33(28)39/h7-12,15-18,22,32,41H,4-6,13-14,19-20H2,1-3H3,(H2,39,40)(H,42,47)(H,45,46)/t22-,32+/s2
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0.0600n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TF-factor 7a using factor 10 as substrate at 37 degC


Bioorg Med Chem Lett 26: 5051-5057 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.088
BindingDB Entry DOI: 10.7270/Q24X59Q6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase 5A


(Rattus norvegicus)
BDBM50163576
PNG
((R)-3-(2,3-Dihydro-benzofuran-5-yl)-2-pyridin-2-yl...)
Show SMILES Oc1c2CN([C@@H](c2nc2ccccc12)c1ccc2OCCc2c1)c1ccccn1
Show InChI InChI=1S/C24H19N3O2/c28-24-17-5-1-2-6-19(17)26-22-18(24)14-27(21-7-3-4-11-25-21)23(22)16-8-9-20-15(13-16)10-12-29-20/h1-9,11,13,23H,10,12,14H2,(H,26,28)/t23-/m1/s1
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0.120n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 5 in rat fetal lung fibroblast (RFL-6) cells


J Med Chem 48: 2126-33 (2005)


Article DOI: 10.1021/jm0401098
BindingDB Entry DOI: 10.7270/Q2WH2QR5
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50192768
PNG
(CHEMBL3900166)
Show SMILES C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3)c3ccc1c(C)c3)c2)C1(CCC1)C(O)=O |r|
Show InChI InChI=1/C35H36FN5O5/c1-19-13-21-5-8-25(19)20(2)18-46-34(45)40-23-7-10-28(35(33(43)44)11-4-12-35)22(14-23)17-41(3)32(42)30(21)39-24-6-9-26-27(15-24)29(36)16-38-31(26)37/h5-10,13-16,20,30,39H,4,11-12,17-18H2,1-3H3,(H2,37,38)(H,40,45)(H,43,44)/t20-,30+/s2
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0.140n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TF-factor 7a using factor 10 as substrate at 37 degC


Bioorg Med Chem Lett 26: 5051-5057 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.088
BindingDB Entry DOI: 10.7270/Q24X59Q6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase 5A


(Rattus norvegicus)
BDBM50163581
PNG
(2-[2,3'']Bipyridinyl-6''-yl-3-(2,3-dihydro-benzofu...)
Show SMILES Oc1c2CN(C(c2nc2ccccc12)c1ccc2OCCc2c1)c1ccc(cn1)-c1ccccn1
Show InChI InChI=1S/C29H22N4O2/c34-29-21-5-1-2-7-24(21)32-27-22(29)17-33(28(27)19-8-10-25-18(15-19)12-14-35-25)26-11-9-20(16-31-26)23-6-3-4-13-30-23/h1-11,13,15-16,28H,12,14,17H2,(H,32,34)
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0.150n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 5 in rat fetal lung fibroblast (RFL-6) cells


J Med Chem 48: 2126-33 (2005)


Article DOI: 10.1021/jm0401098
BindingDB Entry DOI: 10.7270/Q2WH2QR5
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50122970
PNG
(3-Benzo[1,3]dioxol-5-yl-2-(5-pyridin-3-yl-furan-2-...)
Show SMILES Oc1c2CN(C(c2nc2ccccc12)c1ccc2OCOc2c1)C(=O)c1ccc(o1)-c1cccnc1
Show InChI InChI=1S/C28H19N3O5/c32-27-18-5-1-2-6-20(18)30-25-19(27)14-31(26(25)16-7-8-22-24(12-16)35-15-34-22)28(33)23-10-9-21(36-23)17-4-3-11-29-13-17/h1-13,26H,14-15H2,(H,30,32)
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0.150n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibitory activity against Phosphodiesterase 5 (PDE5) was evaluated


J Med Chem 46: 441-4 (2003)


Article DOI: 10.1021/jm0202573
BindingDB Entry DOI: 10.7270/Q2QR4WHQ
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM189445
PNG
(US9174974, Example 31)
Show SMILES C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c3ccc1c(C)c3)c2)S(=O)(=O)C1CC1 |r|
Show InChI InChI=1/C33H35N5O5S/c1-19-14-22-4-9-27(19)20(2)18-43-33(40)37-25-6-11-29(44(41,42)26-7-8-26)23(16-25)17-38(3)32(39)30(22)36-24-5-10-28-21(15-24)12-13-35-31(28)34/h4-6,9-16,20,26,30,36H,7-8,17-18H2,1-3H3,(H2,34,35)(H,37,40)/t20-,30+/s2
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0.160n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human TF-factor 7a (366 to 11 residues) using factor 10 as substrate after 60 mins


Bioorg Med Chem Lett 26: 5051-5057 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.088
BindingDB Entry DOI: 10.7270/Q24X59Q6
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM189445
PNG
(US9174974, Example 31)
Show SMILES C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c3ccc1c(C)c3)c2)S(=O)(=O)C1CC1 |r|
Show InChI InChI=1/C33H35N5O5S/c1-19-14-22-4-9-27(19)20(2)18-43-33(40)37-25-6-11-29(44(41,42)26-7-8-26)23(16-25)17-38(3)32(39)30(22)36-24-5-10-28-21(15-24)12-13-35-31(28)34/h4-6,9-16,20,26,30,36H,7-8,17-18H2,1-3H3,(H2,34,35)(H,37,40)/t20-,30+/s2
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0.160n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of full-length human TF/recombinant human factor 7a assessed as decrease in conversion of factor 10 to factor 10a by measuring S2765 hydro...


J Med Chem 59: 7125-37 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D37
More data for this
Ligand-Target Pair
Phosphodiesterase 5A


(Rattus norvegicus)
BDBM50163570
PNG
(2-[5-(3-Benzyl-3H-imidazol-4-yl)-pyridin-2-yl]-3-(...)
Show SMILES Oc1c2CN(C(c2nc2ccccc12)c1ccc2OCCc2c1)c1ccc(cn1)-c1cncn1Cc1ccccc1
Show InChI InChI=1S/C34H27N5O2/c40-34-26-8-4-5-9-28(26)37-32-27(34)20-39(33(32)24-10-12-30-23(16-24)14-15-41-30)31-13-11-25(17-36-31)29-18-35-21-38(29)19-22-6-2-1-3-7-22/h1-13,16-18,21,33H,14-15,19-20H2,(H,37,40)
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0.170n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 5 in rat fetal lung fibroblast (RFL-6) cells


J Med Chem 48: 2126-33 (2005)


Article DOI: 10.1021/jm0401098
BindingDB Entry DOI: 10.7270/Q2WH2QR5
More data for this
Ligand-Target Pair
Phosphodiesterase 5A


(Rattus norvegicus)
BDBM50163577
PNG
(3-Benzofuran-5-yl-2-(5-pyridin-2-yl-pyrimidin-2-yl...)
Show SMILES Oc1c2CN(C(c2nc2ccccc12)c1ccc2occc2c1)c1ncc(cn1)-c1ccccn1
Show InChI InChI=1S/C28H19N5O2/c34-27-20-5-1-2-7-23(20)32-25-21(27)16-33(26(25)18-8-9-24-17(13-18)10-12-35-24)28-30-14-19(15-31-28)22-6-3-4-11-29-22/h1-15,26H,16H2,(H,32,34)
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0.190n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 5 in rat fetal lung fibroblast (RFL-6) cells


J Med Chem 48: 2126-33 (2005)


Article DOI: 10.1021/jm0401098
BindingDB Entry DOI: 10.7270/Q2WH2QR5
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50118249
PNG
(3-(2,3-Dihydro-benzofuran-5-yl)-2-[5-(3,4-dimethox...)
Show SMILES COc1ccc(cc1OC)-c1cnc(nc1)N1Cc2c(nc3ccccc3c2O)C1c1ccc2OCCc2c1
Show InChI InChI=1S/C31H26N4O4/c1-37-26-10-7-18(14-27(26)38-2)21-15-32-31(33-16-21)35-17-23-28(34-24-6-4-3-5-22(24)30(23)36)29(35)20-8-9-25-19(13-20)11-12-39-25/h3-10,13-16,29H,11-12,17H2,1-2H3,(H,34,36)
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0.210n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Phosphodiesterase 5 activity of human corpus cavernosum


J Med Chem 45: 4094-6 (2002)


BindingDB Entry DOI: 10.7270/Q2R49RGM
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50370143
PNG
(CHEMBL1744059)
Show SMILES COc1ccc(cc1OC)-c1cnc(nc1)N1Cc2c(nc3ccccc3c2O)[C@H]1c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C30H24N4O5/c1-36-23-9-7-17(11-25(23)37-2)19-13-31-30(32-14-19)34-15-21-27(33-22-6-4-3-5-20(22)29(21)35)28(34)18-8-10-24-26(12-18)39-16-38-24/h3-14,28H,15-16H2,1-2H3,(H,33,35)/t28-/m1/s1
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0.210n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Phosphodiesterase 5 activity of human corpus cavernosum


J Med Chem 45: 4094-6 (2002)


BindingDB Entry DOI: 10.7270/Q2R49RGM
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50192767
PNG
(CHEMBL3984725)
Show SMILES C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3)c3ccc1c(C)c3)c2)C1(CCCC1)C(O)=O |r|
Show InChI InChI=1/C36H38FN5O5/c1-20-14-22-6-9-26(20)21(2)19-47-35(46)41-24-8-11-29(36(34(44)45)12-4-5-13-36)23(15-24)18-42(3)33(43)31(22)40-25-7-10-27-28(16-25)30(37)17-39-32(27)38/h6-11,14-17,21,31,40H,4-5,12-13,18-19H2,1-3H3,(H2,38,39)(H,41,46)(H,44,45)/t21-,31+/s2
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0.220n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TF-factor 7a using factor 10 as substrate at 37 degC


Bioorg Med Chem Lett 26: 5051-5057 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.088
BindingDB Entry DOI: 10.7270/Q24X59Q6
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50138930
PNG
(3-Benzo[1,3]dioxol-5-yl-2-(3-phenyl-acryloyl)-1,2,...)
Show SMILES Oc1c2CN(C(c2nc2ccccc12)c1ccc2OCOc2c1)C(=O)C=Cc1ccccc1 |w:26.31|
Show InChI InChI=1S/C27H20N2O4/c30-24(13-10-17-6-2-1-3-7-17)29-15-20-25(28-21-9-5-4-8-19(21)27(20)31)26(29)18-11-12-22-23(14-18)33-16-32-22/h1-14,26H,15-16H2,(H,28,31)
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0.220n/an/an/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development LLC

Curated by ChEMBL


Assay Description
Inhibitory activity against human Phosphodiesterase 5


J Med Chem 47: 656-62 (2004)


Article DOI: 10.1021/jm020521s
BindingDB Entry DOI: 10.7270/Q228070W
More data for this
Ligand-Target Pair
Phosphodiesterase 5A


(Rattus norvegicus)
BDBM50163578
PNG
(3-(2,3-Dihydro-benzofuran-5-yl)-2-(5-pyridin-4-yl-...)
Show SMILES Oc1c2CN(C(c2nc2ccccc12)c1ccc2OCCc2c1)c1ncc(cn1)-c1ccncc1
Show InChI InChI=1S/C28H21N5O2/c34-27-21-3-1-2-4-23(21)32-25-22(27)16-33(26(25)19-5-6-24-18(13-19)9-12-35-24)28-30-14-20(15-31-28)17-7-10-29-11-8-17/h1-8,10-11,13-15,26H,9,12,16H2,(H,32,34)
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0.220n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 5 in rat fetal lung fibroblast (RFL-6) cells


J Med Chem 48: 2126-33 (2005)


Article DOI: 10.1021/jm0401098
BindingDB Entry DOI: 10.7270/Q2WH2QR5
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50118248
PNG
(3-(2,3-Dihydro-benzofuran-5-yl)-2-[5-(4-methoxy-ph...)
Show SMILES COc1ccc(cc1)-c1cnc(nc1)N1Cc2c(nc3ccccc3c2O)[C@H]1c1ccc2OCCc2c1
Show InChI InChI=1S/C30H24N4O3/c1-36-22-9-6-18(7-10-22)21-15-31-30(32-16-21)34-17-24-27(33-25-5-3-2-4-23(25)29(24)35)28(34)20-8-11-26-19(14-20)12-13-37-26/h2-11,14-16,28H,12-13,17H2,1H3,(H,33,35)/t28-/m1/s1
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0.230n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Phosphodiesterase 5 activity of human corpus cavernosum


J Med Chem 45: 4094-6 (2002)


BindingDB Entry DOI: 10.7270/Q2R49RGM
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50138939
PNG
((R)-3-Benzo[1,3]dioxol-5-yl-9-oxo-1,3,4,9-tetrahyd...)
Show SMILES Oc1c2CN([C@@H](c2nc2ccccc12)c1ccc2OCOc2c1)C(=O)OCc1ccncc1
Show InChI InChI=1S/C25H19N3O5/c29-24-17-3-1-2-4-19(17)27-22-18(24)12-28(25(30)31-13-15-7-9-26-10-8-15)23(22)16-5-6-20-21(11-16)33-14-32-20/h1-11,23H,12-14H2,(H,27,29)/t23-/m1/s1
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0.230n/an/an/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development LLC

Curated by ChEMBL


Assay Description
Inhibitory activity against human Phosphodiesterase 5


J Med Chem 47: 656-62 (2004)


Article DOI: 10.1021/jm020521s
BindingDB Entry DOI: 10.7270/Q228070W
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM189441
PNG
(US9174974, Example 26)
Show SMILES C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3cc4ccnc(N)c4cc3F)c3ccc1c(C)c3)c2)S(=O)(=O)C1CC1 |r|
Show InChI InChI=1/C33H34FN5O5S/c1-18-12-21-4-8-25(18)19(2)17-44-33(41)37-23-5-9-29(45(42,43)24-6-7-24)22(13-23)16-39(3)32(40)30(21)38-28-14-20-10-11-36-31(35)26(20)15-27(28)34/h4-5,8-15,19,24,30,38H,6-7,16-17H2,1-3H3,(H2,35,36)(H,37,41)/t19-,30+/s2
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0.230n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of full-length human TF/recombinant human factor 7a assessed as decrease in conversion of factor 10 to factor 10a by measuring S2765 hydro...


J Med Chem 59: 7125-37 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D37
More data for this
Ligand-Target Pair
Phosphodiesterase 5A


(Rattus norvegicus)
BDBM50163574
PNG
(3-(2,3-Dihydro-benzofuran-5-yl)-2-[5-(2,3-dimethyl...)
Show SMILES Cc1ncc(-c2cnc(nc2)N2Cc3c(nc4ccccc4c3O)C2c2ccc3OCCc3c2)n1C
Show InChI InChI=1S/C28H24N6O2/c1-16-29-14-23(33(16)2)19-12-30-28(31-13-19)34-15-21-25(32-22-6-4-3-5-20(22)27(21)35)26(34)18-7-8-24-17(11-18)9-10-36-24/h3-8,11-14,26H,9-10,15H2,1-2H3,(H,32,35)
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0.240n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 5 in rat fetal lung fibroblast (RFL-6) cells


J Med Chem 48: 2126-33 (2005)


Article DOI: 10.1021/jm0401098
BindingDB Entry DOI: 10.7270/Q2WH2QR5
More data for this
Ligand-Target Pair
Phosphodiesterase 5A


(Rattus norvegicus)
BDBM50163571
PNG
(2-[5-(3-Benzyl-2-methyl-3H-imidazol-4-yl)-pyrimidi...)
Show SMILES Cc1ncc(-c2cnc(nc2)N2Cc3c(nc4ccccc4c3O)C2c2ccc3OCCc3c2)n1Cc1ccccc1
Show InChI InChI=1S/C34H28N6O2/c1-21-35-18-29(39(21)19-22-7-3-2-4-8-22)25-16-36-34(37-17-25)40-20-27-31(38-28-10-6-5-9-26(28)33(27)41)32(40)24-11-12-30-23(15-24)13-14-42-30/h2-12,15-18,32H,13-14,19-20H2,1H3,(H,38,41)
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0.240n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 5 in rat fetal lung fibroblast (RFL-6) cells


J Med Chem 48: 2126-33 (2005)


Article DOI: 10.1021/jm0401098
BindingDB Entry DOI: 10.7270/Q2WH2QR5
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50122990
PNG
(CHEMBL342159 | N-{4-[5-(3-Benzo[1,3]dioxol-5-yl-9-...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1ccc(o1)C(=O)N1Cc2c(nc3ccccc3c2O)C1c1ccc2OCOc2c1
Show InChI InChI=1S/C30H23N3O7S/c1-41(36,37)32-19-9-6-17(7-10-19)23-12-13-25(40-23)30(35)33-15-21-27(31-22-5-3-2-4-20(22)29(21)34)28(33)18-8-11-24-26(14-18)39-16-38-24/h2-14,28,32H,15-16H2,1H3,(H,31,34)
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0.240n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibitory activity against Phosphodiesterase 5 (PDE5) was evaluated


J Med Chem 46: 441-4 (2003)


Article DOI: 10.1021/jm0202573
BindingDB Entry DOI: 10.7270/Q2QR4WHQ
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50191346
PNG
(CHEMBL3978562)
Show SMILES CCOP(O)(=O)c1ccc2NC(=O)OC[C@H](C)c3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)N(C)Cc1c2 |r|
Show InChI InChI=1/C32H36N5O6P/c1-5-43-44(40,41)28-11-8-25-16-23(28)17-37(4)31(38)29(35-24-7-10-27-21(15-24)12-13-34-30(27)33)22-6-9-26(19(2)14-22)20(3)18-42-32(39)36-25/h6-16,20,29,35H,5,17-18H2,1-4H3,(H2,33,34)(H,36,39)(H,40,41)/t20-,29+/s2
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0.280n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of full-length human TF/recombinant human factor 7a assessed as decrease in conversion of factor 10 to factor 10a by measuring S2765 hydro...


J Med Chem 59: 7125-37 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D37
More data for this
Ligand-Target Pair
Phosphodiesterase 5A


(Rattus norvegicus)
BDBM50163579
PNG
(3-Benzo[1,3]dioxol-5-yl-2-(5-pyridin-3-yl-pyrimidi...)
Show SMILES Oc1c2CN(C(c2nc2ccccc12)c1ccc2OCOc2c1)c1ncc(cn1)-c1cccnc1
Show InChI InChI=1S/C27H19N5O3/c33-26-19-5-1-2-6-21(19)31-24-20(26)14-32(25(24)16-7-8-22-23(10-16)35-15-34-22)27-29-12-18(13-30-27)17-4-3-9-28-11-17/h1-13,25H,14-15H2,(H,31,33)
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0.290n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 5 in rat fetal lung fibroblast (RFL-6) cells


J Med Chem 48: 2126-33 (2005)


Article DOI: 10.1021/jm0401098
BindingDB Entry DOI: 10.7270/Q2WH2QR5
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50118250
PNG
(3-(2,3-Dihydro-benzofuran-5-yl)-2-{5-[4-(2-morphol...)
Show SMILES Oc1c2CN(C(c2nc2ccccc12)c1ccc2OCCc2c1)c1ncc(cn1)-c1ccc(OCCN2CCOCC2)cc1
Show InChI InChI=1S/C35H33N5O4/c41-34-28-3-1-2-4-30(28)38-32-29(34)22-40(33(32)25-7-10-31-24(19-25)11-15-44-31)35-36-20-26(21-37-35)23-5-8-27(9-6-23)43-18-14-39-12-16-42-17-13-39/h1-10,19-21,33H,11-18,22H2,(H,38,41)
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0.290n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Phosphodiesterase 5 activity of human corpus cavernosum


J Med Chem 45: 4094-6 (2002)


BindingDB Entry DOI: 10.7270/Q2R49RGM
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50138929
PNG
(3-Benzo[1,3]dioxol-5-yl-9-oxo-1,3,4,9-tetrahydro-p...)
Show SMILES Oc1c2CN(C(c2nc2ccccc12)c1ccc2OCOc2c1)C(=O)OCc1ccncc1
Show InChI InChI=1S/C25H19N3O5/c29-24-17-3-1-2-4-19(17)27-22-18(24)12-28(25(30)31-13-15-7-9-26-10-8-15)23(22)16-5-6-20-21(11-16)33-14-32-20/h1-11,23H,12-14H2,(H,27,29)
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0.290n/an/an/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development LLC

Curated by ChEMBL


Assay Description
Inhibitory activity against human Phosphodiesterase 5


J Med Chem 47: 656-62 (2004)


Article DOI: 10.1021/jm020521s
BindingDB Entry DOI: 10.7270/Q228070W
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50122974
PNG
(3-Benzo[1,3]dioxol-5-yl-2-(5-pyridin-4-yl-furan-2-...)
Show SMILES Oc1c2CN(C(c2nc2ccccc12)c1ccc2OCOc2c1)C(=O)c1ccc(o1)-c1ccncc1
Show InChI InChI=1S/C28H19N3O5/c32-27-18-3-1-2-4-20(18)30-25-19(27)14-31(26(25)17-5-6-22-24(13-17)35-15-34-22)28(33)23-8-7-21(36-23)16-9-11-29-12-10-16/h1-13,26H,14-15H2,(H,30,32)
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0.310n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibitory activity against Phosphodiesterase 5 (PDE5) was evaluated


J Med Chem 46: 441-4 (2003)


Article DOI: 10.1021/jm0202573
BindingDB Entry DOI: 10.7270/Q2QR4WHQ
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50118252
PNG
(3-Benzo[1,3]dioxol-5-yl-2-[5-(4-methoxy-phenyl)-py...)
Show SMILES COc1ccc(cc1)-c1cnc(nc1)N1Cc2c(nc3ccccc3c2O)C1c1ccc2OCOc2c1
Show InChI InChI=1S/C29H22N4O4/c1-35-20-9-6-17(7-10-20)19-13-30-29(31-14-19)33-15-22-26(32-23-5-3-2-4-21(23)28(22)34)27(33)18-8-11-24-25(12-18)37-16-36-24/h2-14,27H,15-16H2,1H3,(H,32,34)
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0.310n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Phosphodiesterase 5 activity of human corpus cavernosum


J Med Chem 45: 4094-6 (2002)


BindingDB Entry DOI: 10.7270/Q2R49RGM
More data for this
Ligand-Target Pair
Phosphodiesterase 5A


(Rattus norvegicus)
BDBM50163572
PNG
(3-(2,3-Dihydro-benzofuran-5-yl)-2-[5-(3-methyl-3H-...)
Show SMILES Cn1cncc1-c1ccc(nc1)N1Cc2c(nc3ccccc3c2O)C1c1ccc2OCCc2c1
Show InChI InChI=1S/C28H23N5O2/c1-32-16-29-14-23(32)19-7-9-25(30-13-19)33-15-21-26(31-22-5-3-2-4-20(22)28(21)34)27(33)18-6-8-24-17(12-18)10-11-35-24/h2-9,12-14,16,27H,10-11,15H2,1H3,(H,31,34)
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0.330n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 5 in rat fetal lung fibroblast (RFL-6) cells


J Med Chem 48: 2126-33 (2005)


Article DOI: 10.1021/jm0401098
BindingDB Entry DOI: 10.7270/Q2WH2QR5
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50122964
PNG
(3-Benzo[1,3]dioxol-5-yl-2-(6-hydroxy-benzofuran-2-...)
Show SMILES Oc1ccc2cc(oc2c1)C(=O)N1Cc2c(nc3ccccc3c2O)C1c1ccc2OCOc2c1
Show InChI InChI=1S/C27H18N2O6/c30-16-7-5-14-9-23(35-21(14)11-16)27(32)29-12-18-24(28-19-4-2-1-3-17(19)26(18)31)25(29)15-6-8-20-22(10-15)34-13-33-20/h1-11,25,30H,12-13H2,(H,28,31)
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0.350n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibitory activity against Phosphodiesterase 5 (PDE5) was evaluated


J Med Chem 46: 441-4 (2003)


Article DOI: 10.1021/jm0202573
BindingDB Entry DOI: 10.7270/Q2QR4WHQ
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50138936
PNG
(3-Benzo[1,3]dioxol-5-yl-2-(3-phenyl-propynoyl)-1,2...)
Show SMILES Oc1c2CN(C(c2nc2ccccc12)c1ccc2OCOc2c1)C(=O)C#Cc1ccccc1
Show InChI InChI=1S/C27H18N2O4/c30-24(13-10-17-6-2-1-3-7-17)29-15-20-25(28-21-9-5-4-8-19(21)27(20)31)26(29)18-11-12-22-23(14-18)33-16-32-22/h1-9,11-12,14,26H,15-16H2,(H,28,31)
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0.350n/an/an/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development LLC

Curated by ChEMBL


Assay Description
Inhibitory activity against human Phosphodiesterase 5


J Med Chem 47: 656-62 (2004)


Article DOI: 10.1021/jm020521s
BindingDB Entry DOI: 10.7270/Q228070W
More data for this
Ligand-Target Pair
Phosphodiesterase 5A


(Rattus norvegicus)
BDBM50163568
PNG
(3-(2,3-Dihydro-benzofuran-5-yl)-2-(5-pyridin-3-yl-...)
Show SMILES Oc1c2CN(C(c2nc2ccccc12)c1ccc2OCCc2c1)c1ncc(cn1)-c1cccnc1
Show InChI InChI=1S/C28H21N5O2/c34-27-21-5-1-2-6-23(21)32-25-22(27)16-33(26(25)18-7-8-24-17(12-18)9-11-35-24)28-30-14-20(15-31-28)19-4-3-10-29-13-19/h1-8,10,12-15,26H,9,11,16H2,(H,32,34)
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0.360n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 5 in rat fetal lung fibroblast (RFL-6) cells


J Med Chem 48: 2126-33 (2005)


Article DOI: 10.1021/jm0401098
BindingDB Entry DOI: 10.7270/Q2WH2QR5
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50118255
PNG
(3-(2,3-Dihydro-benzofuran-5-yl)-2-[5-(4-methoxy-ph...)
Show SMILES COc1ccc(cc1)-c1cnc(nc1)N1Cc2c(nc3ccccc3c2O)C1c1ccc2OCCc2c1
Show InChI InChI=1S/C30H24N4O3/c1-36-22-9-6-18(7-10-22)21-15-31-30(32-16-21)34-17-24-27(33-25-5-3-2-4-23(25)29(24)35)28(34)20-8-11-26-19(14-20)12-13-37-26/h2-11,14-16,28H,12-13,17H2,1H3,(H,33,35)
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0.400n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Phosphodiesterase 5 activity of human corpus cavernosum


J Med Chem 45: 4094-6 (2002)


BindingDB Entry DOI: 10.7270/Q2R49RGM
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM189434
PNG
(US9174974, Example 19)
Show SMILES C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3)c3ccc1c(C)c3)c2)S(=O)(=O)C1CC1 |r|
Show InChI InChI=1/C33H34FN5O5S/c1-18-12-20-4-9-25(18)19(2)17-44-33(41)38-22-6-11-29(45(42,43)24-7-8-24)21(13-22)16-39(3)32(40)30(20)37-23-5-10-26-27(14-23)28(34)15-36-31(26)35/h4-6,9-15,19,24,30,37H,7-8,16-17H2,1-3H3,(H2,35,36)(H,38,41)/t19-,30+/s2
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0.430n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of full-length human TF/recombinant human factor 7a assessed as decrease in conversion of factor 10 to factor 10a by measuring S2765 hydro...


J Med Chem 59: 7125-37 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D37
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50122966
PNG
(3-Benzo[1,3]dioxol-5-yl-2-[5-(3-hydroxymethyl-phen...)
Show SMILES OCc1cccc(c1)-c1ccc(o1)C(=O)N1Cc2c(nc3ccccc3c2O)C1c1ccc2OCOc2c1
Show InChI InChI=1S/C30H22N2O6/c33-15-17-4-3-5-18(12-17)23-10-11-25(38-23)30(35)32-14-21-27(31-22-7-2-1-6-20(22)29(21)34)28(32)19-8-9-24-26(13-19)37-16-36-24/h1-13,28,33H,14-16H2,(H,31,34)
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0.470n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibitory activity against Phosphodiesterase 5 (PDE5) was evaluated


J Med Chem 46: 441-4 (2003)


Article DOI: 10.1021/jm0202573
BindingDB Entry DOI: 10.7270/Q2QR4WHQ
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50225589
PNG
((4-(1-((3-fluoro-4-methoxybenzylamino)methyl)cyclo...)
Show SMILES COc1ccc(CNCC2(CCCCC2)N2CCN(CC2)C(=O)[C@H]2CN(C[C@@H]2c2ccc(Cl)cc2)C(C)C)cc1F
Show InChI InChI=1S/C33H46ClFN4O2/c1-24(2)38-21-28(26-8-10-27(34)11-9-26)29(22-38)32(40)37-15-17-39(18-16-37)33(13-5-4-6-14-33)23-36-20-25-7-12-31(41-3)30(35)19-25/h7-12,19,24,28-29,36H,4-6,13-18,20-23H2,1-3H3/t28-,29+/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Neurocrine Biosciences Inc.

Curated by ChEMBL


Assay Description
Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells


Bioorg Med Chem Lett 17: 6825-31 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.032
BindingDB Entry DOI: 10.7270/Q2862G5Z
More data for this
Ligand-Target Pair
Phosphodiesterase 5A


(Rattus norvegicus)
BDBM50163580
PNG
(3-(2,3-Dihydro-benzofuran-5-yl)-2-(4-imidazol-1-yl...)
Show SMILES Oc1c2CN(C(c2nc2ccccc12)c1ccc2OCCc2c1)c1ccc(cc1)-n1ccnc1
Show InChI InChI=1S/C28H22N4O2/c33-28-22-3-1-2-4-24(22)30-26-23(28)16-32(21-8-6-20(7-9-21)31-13-12-29-17-31)27(26)19-5-10-25-18(15-19)11-14-34-25/h1-10,12-13,15,17,27H,11,14,16H2,(H,30,33)
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0.510n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 5 in rat fetal lung fibroblast (RFL-6) cells


J Med Chem 48: 2126-33 (2005)


Article DOI: 10.1021/jm0401098
BindingDB Entry DOI: 10.7270/Q2WH2QR5
More data for this
Ligand-Target Pair
Phosphodiesterase 5A


(Rattus norvegicus)
BDBM50118255
PNG
(3-(2,3-Dihydro-benzofuran-5-yl)-2-[5-(4-methoxy-ph...)
Show SMILES COc1ccc(cc1)-c1cnc(nc1)N1Cc2c(nc3ccccc3c2O)C1c1ccc2OCCc2c1
Show InChI InChI=1S/C30H24N4O3/c1-36-22-9-6-18(7-10-22)21-15-31-30(32-16-21)34-17-24-27(33-25-5-3-2-4-23(25)29(24)35)28(34)20-8-11-26-19(14-20)12-13-37-26/h2-11,14-16,28H,12-13,17H2,1H3,(H,33,35)
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0.520n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 5 in rat fetal lung fibroblast (RFL-6) cells


J Med Chem 48: 2126-33 (2005)


Article DOI: 10.1021/jm0401098
BindingDB Entry DOI: 10.7270/Q2WH2QR5
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50118251
PNG
(3-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[5-(4-meth...)
Show SMILES COc1ccc(cc1)-c1cnc(nc1)N1Cc2c(nc3ccccc3c2O)C1c1ccc2OCCOc2c1
Show InChI InChI=1S/C30H24N4O4/c1-36-21-9-6-18(7-10-21)20-15-31-30(32-16-20)34-17-23-27(33-24-5-3-2-4-22(24)29(23)35)28(34)19-8-11-25-26(14-19)38-13-12-37-25/h2-11,14-16,28H,12-13,17H2,1H3,(H,33,35)
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0.520n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Phosphodiesterase 5 activity of human corpus cavernosum


J Med Chem 45: 4094-6 (2002)


BindingDB Entry DOI: 10.7270/Q2R49RGM
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50122971
PNG
(3-(2,3-Dihydro-benzofuran-5-yl)-2-(5-pyridin-3-yl-...)
Show SMILES Oc1c2CN(C(c2nc2ccccc12)c1ccc2OCCc2c1)C(=O)c1ccc(o1)-c1cccnc1
Show InChI InChI=1S/C29H21N3O4/c33-28-20-5-1-2-6-22(20)31-26-21(28)16-32(27(26)18-7-8-23-17(14-18)11-13-35-23)29(34)25-10-9-24(36-25)19-4-3-12-30-15-19/h1-10,12,14-15,27H,11,13,16H2,(H,31,33)
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0.530n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibitory activity against Phosphodiesterase 5 (PDE5) was evaluated


J Med Chem 46: 441-4 (2003)


Article DOI: 10.1021/jm0202573
BindingDB Entry DOI: 10.7270/Q2QR4WHQ
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50118258
PNG
(2-{5-[4-(2-Diethylamino-ethoxy)-phenyl]-pyrimidin-...)
Show SMILES CCN(CC)CCOc1ccc(cc1)-c1cnc(nc1)N1Cc2c(nc3ccccc3c2O)C1c1ccc2OCCc2c1
Show InChI InChI=1S/C35H35N5O3/c1-3-39(4-2)16-18-42-27-12-9-23(10-13-27)26-20-36-35(37-21-26)40-22-29-32(38-30-8-6-5-7-28(30)34(29)41)33(40)25-11-14-31-24(19-25)15-17-43-31/h5-14,19-21,33H,3-4,15-18,22H2,1-2H3,(H,38,41)
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0.530n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Phosphodiesterase 5 activity of human corpus cavernosum


J Med Chem 45: 4094-6 (2002)


BindingDB Entry DOI: 10.7270/Q2R49RGM
More data for this
Ligand-Target Pair
Phosphodiesterase 5A


(Rattus norvegicus)
BDBM50118258
PNG
(2-{5-[4-(2-Diethylamino-ethoxy)-phenyl]-pyrimidin-...)
Show SMILES CCN(CC)CCOc1ccc(cc1)-c1cnc(nc1)N1Cc2c(nc3ccccc3c2O)C1c1ccc2OCCc2c1
Show InChI InChI=1S/C35H35N5O3/c1-3-39(4-2)16-18-42-27-12-9-23(10-13-27)26-20-36-35(37-21-26)40-22-29-32(38-30-8-6-5-7-28(30)34(29)41)33(40)25-11-14-31-24(19-25)15-17-43-31/h5-14,19-21,33H,3-4,15-18,22H2,1-2H3,(H,38,41)
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0.530n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 5 in rat fetal lung fibroblast (RFL-6) cells


J Med Chem 48: 2126-33 (2005)


Article DOI: 10.1021/jm0401098
BindingDB Entry DOI: 10.7270/Q2WH2QR5
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50192771
PNG
(CHEMBL3898371)
Show SMILES [H][C@]1(C)COC(=O)Nc2ccc(c(CN(C)C(=O)[C@]([H])(Nc3ccc4c(c3)c(F)c[nH]c4=N)c3ccc1c(C)c3)c2)C1(CC1)C(O)=O |r|
Show InChI InChI=1/C34H34FN5O5/c1-18-12-20-4-7-24(18)19(2)17-45-33(44)39-22-6-9-27(34(10-11-34)32(42)43)21(13-22)16-40(3)31(41)29(20)38-23-5-8-25-26(14-23)28(35)15-37-30(25)36/h4-9,12-15,19,29,38H,10-11,16-17H2,1-3H3,(H2,36,37)(H,39,44)(H,42,43)/t19-,29+/s2
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0.550n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TF-factor 7a using factor 10 as substrate at 37 degC


Bioorg Med Chem Lett 26: 5051-5057 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.088
BindingDB Entry DOI: 10.7270/Q24X59Q6
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM189429
PNG
(US9174974, Example 14)
Show SMILES CCN(CC)C(=O)c1ccc2NC(=O)OC[C@H](C)c3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)N(C)Cc1c2 |r|
Show InChI InChI=1/C35H40N6O4/c1-6-41(7-2)33(42)30-13-10-27-18-25(30)19-40(5)34(43)31(38-26-9-12-29-23(17-26)14-15-37-32(29)36)24-8-11-28(21(3)16-24)22(4)20-45-35(44)39-27/h8-18,22,31,38H,6-7,19-20H2,1-5H3,(H2,36,37)(H,39,44)/t22-,31+/s2
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0.570n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of full-length human TF/recombinant human factor 7a assessed as decrease in conversion of factor 10 to factor 10a by measuring S2765 hydro...


J Med Chem 59: 7125-37 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D37
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50138927
PNG
(3-Benzo[1,3]dioxol-5-yl-9-oxo-1,3,4,9-tetrahydro-p...)
Show SMILES Oc1c2CN(C(c2nc2ccccc12)c1ccc2OCOc2c1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C26H20N2O5/c29-25-18-8-4-5-9-20(18)27-23-19(25)13-28(26(30)31-14-16-6-2-1-3-7-16)24(23)17-10-11-21-22(12-17)33-15-32-21/h1-12,24H,13-15H2,(H,27,29)
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0.580n/an/an/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development LLC

Curated by ChEMBL


Assay Description
Inhibitory activity against human Phosphodiesterase 5


J Med Chem 47: 656-62 (2004)


Article DOI: 10.1021/jm020521s
BindingDB Entry DOI: 10.7270/Q228070W
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50221119
PNG
(CHEMBL236521 | N-((S)-1-(2-(4-((R)-3-(2,4-dichloro...)
Show SMILES CC(C)C[C@H](NC(=O)CCN(C)C)c1cc(C)ccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1Cl)N1CCCC1=O
Show InChI InChI=1S/C34H47Cl2N5O3/c1-23(2)19-29(37-32(42)12-14-38(4)5)27-20-24(3)8-11-30(27)39-15-17-40(18-16-39)34(44)31(41-13-6-7-33(41)43)21-25-9-10-26(35)22-28(25)36/h8-11,20,22-23,29,31H,6-7,12-19,21H2,1-5H3,(H,37,42)/t29-,31+/m0/s1
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0.590n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity at human MC4R


Bioorg Med Chem Lett 17: 5610-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.097
BindingDB Entry DOI: 10.7270/Q2XK8F8V
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50166450
PNG
((R)-1-(2-fluoro-6-(trifluoromethyl)benzyl)-3-(2-am...)
Show SMILES COc1cccc(c1F)-c1cn(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](N)c2ccccc2)c1=O |r|
Show InChI InChI=1S/C27H22F5N3O3/c1-38-23-12-5-9-17(24(23)29)18-13-34(14-19-20(27(30,31)32)10-6-11-21(19)28)26(37)35(25(18)36)15-22(33)16-7-3-2-4-8-16/h2-13,22H,14-15,33H2,1H3/t22-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]Pro-N-Et-GnRH from human cloned GnRH receptor expressed in HEK cells


Bioorg Med Chem Lett 18: 4503-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.059
BindingDB Entry DOI: 10.7270/Q2QR4WZJ
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50224184
PNG
(1-{2-[(1S)-(3-dimethylaminopropionyl)amino-2-methy...)
Show SMILES CC(C)[C@H](NC(=O)CCN(C)C)c1cc(C)ccc1N1CCN(CC1)C(=O)[C@H](C)Cc1ccc(Cl)cc1C |r|
Show InChI InChI=1S/C31H45ClN4O2/c1-21(2)30(33-29(37)12-13-34(6)7)27-18-22(3)8-11-28(27)35-14-16-36(17-15-35)31(38)24(5)19-25-9-10-26(32)20-23(25)4/h8-11,18,20-21,24,30H,12-17,19H2,1-7H3,(H,33,37)/t24-,30+/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells


J Med Chem 50: 5249-52 (2007)


Article DOI: 10.1021/jm070806a
BindingDB Entry DOI: 10.7270/Q29C6X6B
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50221119
PNG
(CHEMBL236521 | N-((S)-1-(2-(4-((R)-3-(2,4-dichloro...)
Show SMILES CC(C)C[C@H](NC(=O)CCN(C)C)c1cc(C)ccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1Cl)N1CCCC1=O
Show InChI InChI=1S/C34H47Cl2N5O3/c1-23(2)19-29(37-32(42)12-14-38(4)5)27-20-24(3)8-11-30(27)39-15-17-40(18-16-39)34(44)31(41-13-6-7-33(41)43)21-25-9-10-26(35)22-28(25)36/h8-11,20,22-23,29,31H,6-7,12-19,21H2,1-5H3,(H,37,42)/t29-,31+/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]NDPMSH from human MC4R expressed in HEK293 cells


J Med Chem 50: 6356-66 (2007)


Article DOI: 10.1021/jm701137s
BindingDB Entry DOI: 10.7270/Q2P84BM9
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50224184
PNG
(1-{2-[(1S)-(3-dimethylaminopropionyl)amino-2-methy...)
Show SMILES CC(C)[C@H](NC(=O)CCN(C)C)c1cc(C)ccc1N1CCN(CC1)C(=O)[C@H](C)Cc1ccc(Cl)cc1C |r|
Show InChI InChI=1S/C31H45ClN4O2/c1-21(2)30(33-29(37)12-13-34(6)7)27-18-22(3)8-11-28(27)35-14-16-36(17-15-35)31(38)24(5)19-25-9-10-26(32)20-23(25)4/h8-11,18,20-21,24,30H,12-17,19H2,1-7H3,(H,33,37)/t24-,30+/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells


Bioorg Med Chem 16: 5606-18 (2008)


Article DOI: 10.1016/j.bmc.2008.03.072
BindingDB Entry DOI: 10.7270/Q2TX3F54
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Mus musculus)
BDBM50225589
PNG
((4-(1-((3-fluoro-4-methoxybenzylamino)methyl)cyclo...)
Show SMILES COc1ccc(CNCC2(CCCCC2)N2CCN(CC2)C(=O)[C@H]2CN(C[C@@H]2c2ccc(Cl)cc2)C(C)C)cc1F
Show InChI InChI=1S/C33H46ClFN4O2/c1-24(2)38-21-28(26-8-10-27(34)11-9-26)29(22-38)32(40)37-15-17-39(18-16-37)33(13-5-4-6-14-33)23-36-20-25-7-12-31(41-3)30(35)19-25/h7-12,19,24,28-29,36H,4-6,13-18,20-23H2,1-3H3/t28-,29+/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Neurocrine Biosciences Inc.

Curated by ChEMBL


Assay Description
Binding affinity to mouse MC4R


Bioorg Med Chem Lett 17: 6825-31 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.032
BindingDB Entry DOI: 10.7270/Q2862G5Z
More data for this
Ligand-Target Pair
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