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Compile Data Set for Download or QSAR

Found 2384 hits with Last Name = 'walsh' and Initial = 's'   
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))
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
Beta-secretase 2


(Homo sapiens (Human))
BDBM276786
PNG
(3-chloro-N-{4-fluoro-3-[(5R)-3-imino-2,5-dimethyl-...)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(Nc2nccc3cc(Cl)cnc23)ccc1F |r|
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0.220n/an/an/an/an/an/a5.0n/a



TBA

US Patent




US Patent US10071998 (2018)


BindingDB Entry DOI: 10.7270/Q2C82CBK
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM276793
PNG
(3-fluoro-N-{4-fluoro-3-[(5R)-3-imino-2,5-dimethyl-...)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(Nc2nccc3cc(F)cnc23)ccc1F |r|
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0.240n/an/an/an/an/an/a5.0n/a



TBA

US Patent




US Patent US10071998 (2018)


BindingDB Entry DOI: 10.7270/Q2C82CBK
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
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
Beta-secretase 2


(Homo sapiens (Human))
BDBM335430
PNG
((3R,6S)-5-amino-3-(2-((3- bromo-1,7-naphthyridin-8...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2nccc3cc(Br)cnc23)ncc1F |r,c:13|
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0.350n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
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
Beta-secretase 2


(Homo sapiens (Human))
BDBM276787
PNG
(3-bromo-N-{4-fluoro-3-[(5R)-3-imino-2,5-dimethyl-1...)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(Nc2nccc3cc(Br)cnc23)ccc1F |r|
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0.380n/an/an/an/an/an/a5.0n/a



TBA

US Patent




US Patent US10071998 (2018)


BindingDB Entry DOI: 10.7270/Q2C82CBK
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM335458
PNG
(8-((3-((3R,6S)-5-amino-6- cyclopropyl-3,6-dimethyl...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2nccc3cc(Br)cnc23)ccc1F |r,c:13|
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0.410n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM276791
PNG
(8-({4-fluoro-3-[(5R)-3-imino-2,5-dimethyl-1,1-diox...)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(Nc2nccc3cc(cnc23)[N+]#[C-])ccc1F |r|
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0.460n/an/an/an/an/an/a5.0n/a



TBA

US Patent




US Patent US10071998 (2018)


BindingDB Entry DOI: 10.7270/Q2C82CBK
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
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
Beta-secretase 2


(Homo sapiens (Human))
BDBM335434
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(5-fluoro-2-((3- ...)
Show SMILES COc1cnc2c(Nc3cc(c(F)cn3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)nccc2c1 |r,c:29|
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0.570n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM335466
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(5-fluoro-2-((3- ...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2nccc3cc(O)cnc23)ncc1F |r,c:13|
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0.590n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM335424
PNG
(8-((3-((3R,6S)-5-amino-6- cyclopropyl-6-(fluoromet...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](CF)(C2CC2)C(N)=N1)c1cc(Nc2nccc3cc(cnc23)C#N)ccc1F |r,c:14|
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0.600n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50122983
PNG
(3-Benzo[1,3]dioxol-5-yl-2-[5-(4-nitro-phenyl)-fura...)
Show SMILES Oc1c2CN(C(c2nc2ccccc12)c1ccc2OCOc2c1)C(=O)c1ccc(o1)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C29H19N3O7/c33-28-19-3-1-2-4-21(19)30-26-20(28)14-31(27(26)17-7-10-23-25(13-17)38-15-37-23)29(34)24-12-11-22(39-24)16-5-8-18(9-6-16)32(35)36/h1-13,27H,14-15H2,(H,30,33)
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0.610n/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))
BDBM50122973
PNG
(3-Benzo[1,3]dioxol-5-yl-2-[5-(4-hydroxymethyl-phen...)
Show SMILES OCc1ccc(cc1)-c1ccc(o1)C(=O)N1Cc2c(nc3ccccc3c2O)C1c1ccc2OCOc2c1
Show InChI InChI=1S/C30H22N2O6/c33-15-17-5-7-18(8-6-17)23-11-12-25(38-23)30(35)32-14-21-27(31-22-4-2-1-3-20(22)29(21)34)28(32)19-9-10-24-26(13-19)37-16-36-24/h1-13,28,33H,14-16H2,(H,31,34)
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0.610n/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
Beta-secretase 2


(Homo sapiens (Human))
BDBM335459
PNG
(8-((3-((3R,6S)-5-amino-6- cyclopropyl-3,6-dimethyl...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2nccc3cc(cnc23)C#N)ccc1F |r,c:13|
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0.640n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM335447
PNG
((3R,6S)-5-amino-3-(2-((3-(but- 2-yn-1-yloxy)-1,7-n...)
Show SMILES CC#CCOc1cnc2c(Nc3cc(c(F)cn3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)nccc2c1 |r,c:32|
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0.640n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM335454
PNG
((3R,6S)-5-amino-3-(5-((2-(but- 2-yn-1-yloxy)pyrido...)
Show SMILES CC#CCOc1cnc2c(Nc3cnc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](CF)(C4CC4)C(N)=N3)nccc2n1 |r,c:33|
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0.650n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50122980
PNG
(3-Benzo[1,3]dioxol-5-yl-2-(5-thiophen-3-yl-furan-2...)
Show SMILES Oc1c2CN(C(c2nc2ccccc12)c1ccc2OCOc2c1)C(=O)c1ccc(o1)-c1ccsc1
Show InChI InChI=1S/C27H18N2O5S/c30-26-17-3-1-2-4-19(17)28-24-18(26)12-29(25(24)15-5-6-21-23(11-15)33-14-32-21)27(31)22-8-7-20(34-22)16-9-10-35-13-16/h1-11,13,25H,12,14H2,(H,28,30)
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0.710n/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
Beta-secretase 2


(Homo sapiens (Human))
BDBM335456
PNG
((3R,6S)-5-amino-3-(5-((7- bromopyrido[3,2-d]pyrimi...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2ncnc3cc(Br)cnc23)ccc1F |r,c:13|
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0.730n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50122981
PNG
(3-Benzo[1,3]dioxol-5-yl-2-[5-(4-hydroxy-phenyl)-fu...)
Show SMILES Oc1ccc(cc1)-c1ccc(o1)C(=O)N1Cc2c(nc3ccccc3c2O)C1c1ccc2OCOc2c1
Show InChI InChI=1S/C29H20N2O6/c32-18-8-5-16(6-9-18)22-11-12-24(37-22)29(34)31-14-20-26(30-21-4-2-1-3-19(21)28(20)33)27(31)17-7-10-23-25(13-17)36-15-35-23/h1-13,27,32H,14-15H2,(H,30,33)
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0.730n/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))
BDBM50122987
PNG
(3-Benzo[1,3]dioxol-5-yl-2-{5-[4-(2-pyrrolidin-1-yl...)
Show SMILES Oc1c2CN(C(c2nc2ccccc12)c1ccc2OCOc2c1)C(=O)c1ccc(o1)-c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C35H31N3O6/c39-34-25-5-1-2-6-27(25)36-32-26(34)20-38(33(32)23-9-12-29-31(19-23)43-21-42-29)35(40)30-14-13-28(44-30)22-7-10-24(11-8-22)41-18-17-37-15-3-4-16-37/h1-2,5-14,19,33H,3-4,15-18,20-21H2,(H,36,39)
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0.760n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM335447
PNG
((3R,6S)-5-amino-3-(2-((3-(but- 2-yn-1-yloxy)-1,7-n...)
Show SMILES CC#CCOc1cnc2c(Nc3cc(c(F)cn3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)nccc2c1 |r,c:32|
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0.790n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM276788
PNG
(7-bromo-N-{4-fluoro-3-[(5R)-3-imino-2,5-dimethyl-1...)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(Nc2ncnc3cc(Br)cnc23)ccc1F |r|
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TBA

US Patent




US Patent US10071998 (2018)


BindingDB Entry DOI: 10.7270/Q2C82CBK
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM335474
PNG
((3R,6S)-5-amino-3-(2-((7- chloro-1,5-naphthyridin-...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2ccnc3cc(Cl)cnc23)ncc1F |r,c:13|
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0.820n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM335466
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(5-fluoro-2-((3- ...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2nccc3cc(O)cnc23)ncc1F |r,c:13|
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0.890n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM335448
PNG
((3R,6S)-5-amino-3-(5-((3-(but- 2-yn-1-yloxy)-1,7-n...)
Show SMILES CC#CCOc1cnc2c(Nc3cnc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](CF)(C4CC4)C(N)=N3)nccc2c1 |r,c:33|
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0.910n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50122989
PNG
(3-Benzo[1,3]dioxol-5-yl-2-[5-(3-trifluoromethyl-ph...)
Show SMILES Oc1c2CN(C(c2nc2ccccc12)c1ccc2OCOc2c1)C(=O)c1ccc(o1)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C30H19F3N2O5/c31-30(32,33)18-5-3-4-16(12-18)22-10-11-24(40-22)29(37)35-14-20-26(34-21-7-2-1-6-19(21)28(20)36)27(35)17-8-9-23-25(13-17)39-15-38-23/h1-13,27H,14-15H2,(H,34,36)
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0.980n/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))
BDBM50122967
PNG
(4-[5-(3-Benzo[1,3]dioxol-5-yl-9-oxo-1,3,4,9-tetrah...)
Show SMILES COC(=O)c1ccc(cc1)-c1ccc(o1)C(=O)N1Cc2c(nc3ccccc3c2O)C1c1ccc2OCOc2c1
Show InChI InChI=1S/C31H22N2O7/c1-37-31(36)18-8-6-17(7-9-18)23-12-13-25(40-23)30(35)33-15-21-27(32-22-5-3-2-4-20(22)29(21)34)28(33)19-10-11-24-26(14-19)39-16-38-24/h2-14,28H,15-16H2,1H3,(H,32,34)
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0.990n/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))
BDBM50122976
PNG
(4-[5-(3-Benzo[1,3]dioxol-5-yl-9-oxo-1,3,4,9-tetrah...)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(o1)C(=O)N1Cc2c(nc3ccccc3c2O)C1c1ccc2OCOc2c1
Show InChI InChI=1S/C30H20N2O7/c33-28-19-3-1-2-4-21(19)31-26-20(28)14-32(27(26)18-9-10-23-25(13-18)38-15-37-23)29(34)24-12-11-22(39-24)16-5-7-17(8-6-16)30(35)36/h1-13,27H,14-15H2,(H,31,33)(H,35,36)
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1n/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
Beta-secretase 2


(Homo sapiens (Human))
BDBM335467
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(5-fluoro-2-((3- ...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2nccc3cc(F)cnc23)ncc1F |r,c:13|
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1n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM276796
PNG
(8-({2,4-difluoro-3-[(5R)-3-imino-2,5-dimethyl-1,1-...)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1c(F)ccc(Nc2nccc3cc(cnc23)[N+]#[C-])c1F |r|
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US Patent




US Patent US10071998 (2018)


BindingDB Entry DOI: 10.7270/Q2C82CBK
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM335454
PNG
((3R,6S)-5-amino-3-(5-((2-(but- 2-yn-1-yloxy)pyrido...)
Show SMILES CC#CCOc1cnc2c(Nc3cnc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](CF)(C4CC4)C(N)=N3)nccc2n1 |r,c:33|
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1.10n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM335469
PNG
((3R,6S)-5-amino-3-(2-((2-(but- 2-yn-1-yloxy)pyrido...)
Show SMILES CC#CCOc1cnc2c(Nc3cc(c(F)cn3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)nccc2n1 |r,c:32|
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1.20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM276786
PNG
(3-chloro-N-{4-fluoro-3-[(5R)-3-imino-2,5-dimethyl-...)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(Nc2nccc3cc(Cl)cnc23)ccc1F |r|
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TBA

US Patent




US Patent US10071998 (2018)


BindingDB Entry DOI: 10.7270/Q2C82CBK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM335424
PNG
(8-((3-((3R,6S)-5-amino-6- cyclopropyl-6-(fluoromet...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](CF)(C2CC2)C(N)=N1)c1cc(Nc2nccc3cc(cnc23)C#N)ccc1F |r,c:14|
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1.30n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM276791
PNG
(8-({4-fluoro-3-[(5R)-3-imino-2,5-dimethyl-1,1-diox...)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(Nc2nccc3cc(cnc23)[N+]#[C-])ccc1F |r|
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TBA

US Patent




US Patent US10071998 (2018)


BindingDB Entry DOI: 10.7270/Q2C82CBK
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50122982
PNG
(3-Benzo[1,3]dioxol-5-yl-2-[5-(3-nitro-phenyl)-fura...)
Show SMILES Oc1c2CN(C(c2nc2ccccc12)c1ccc2OCOc2c1)C(=O)c1ccc(o1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C29H19N3O7/c33-28-19-6-1-2-7-21(19)30-26-20(28)14-31(27(26)17-8-9-23-25(13-17)38-15-37-23)29(34)24-11-10-22(39-24)16-4-3-5-18(12-16)32(35)36/h1-13,27H,14-15H2,(H,30,33)
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1.30n/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
Beta-secretase 2


(Homo sapiens (Human))
BDBM335444
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(5-fluoro-2-((2- ...)
Show SMILES COc1cnc2c(Nc3cc(c(F)cn3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)nccc2n1 |r,c:29|
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1.30n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM276791
PNG
(8-({4-fluoro-3-[(5R)-3-imino-2,5-dimethyl-1,1-diox...)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(Nc2nccc3cc(cnc23)[N+]#[C-])ccc1F |r|
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1.31n/an/an/an/an/an/a5.0n/a



TBA

US Patent




US Patent US10071998 (2018)


BindingDB Entry DOI: 10.7270/Q2C82CBK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM335458
PNG
(8-((3-((3R,6S)-5-amino-6- cyclopropyl-3,6-dimethyl...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2nccc3cc(Br)cnc23)ccc1F |r,c:13|
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1.40n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM335457
PNG
(4-((3-((3R,6S)-5-amino-6- cyclopropyl-3,6-dimethyl...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2ncnc3cc(cnc23)C#N)ccc1F |r,c:13|
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Merck Sharp & Dohme Corp.

US Patent




US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM335431
PNG
(8-((4-((3R,6S)-5-amino-6- cyclopropyl-3,6-dimethyl...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2nccc3cc(cnc23)C#N)ncc1F |r,c:13|
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1.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM276787
PNG
(3-bromo-N-{4-fluoro-3-[(5R)-3-imino-2,5-dimethyl-1...)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(Nc2nccc3cc(Br)cnc23)ccc1F |r|
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TBA

US Patent




US Patent US10071998 (2018)


BindingDB Entry DOI: 10.7270/Q2C82CBK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM335430
PNG
((3R,6S)-5-amino-3-(2-((3- bromo-1,7-naphthyridin-8...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2nccc3cc(Br)cnc23)ncc1F |r,c:13|
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Merck Sharp & Dohme Corp.

US Patent




US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM335469
PNG
((3R,6S)-5-amino-3-(2-((2-(but- 2-yn-1-yloxy)pyrido...)
Show SMILES CC#CCOc1cnc2c(Nc3cc(c(F)cn3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)nccc2n1 |r,c:32|
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Merck Sharp & Dohme Corp.

US Patent




US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM335459
PNG
(8-((3-((3R,6S)-5-amino-6- cyclopropyl-3,6-dimethyl...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2nccc3cc(cnc23)C#N)ccc1F |r,c:13|
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1.60n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50122985
PNG
(3-(2,3-Dihydro-benzofuran-5-yl)-2-(6-hydroxy-benzo...)
Show SMILES Oc1ccc2cc(oc2c1)C(=O)N1Cc2c(nc3ccccc3c2O)C1c1ccc2OCCc2c1
Show InChI InChI=1S/C28H20N2O5/c31-18-7-5-15-12-24(35-23(15)13-18)28(33)30-14-20-25(29-21-4-2-1-3-19(21)27(20)32)26(30)17-6-8-22-16(11-17)9-10-34-22/h1-8,11-13,26,31H,9-10,14H2,(H,29,32)
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1.70n/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
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