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Compile Data Set for Download or QSAR

Found 121 hits with Last Name = 'schneck' and Initial = 'j'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dipeptidyl peptidase I


(Homo sapiens (Human))
BDBM50417996
PNG
(CHEMBL1672434)
Show SMILES C[C@H]1C[C@H](CN1C#N)NS(=O)(=O)c1cc(Br)ccc1Br
Show InChI InChI=1S/C12H13Br2N3O2S/c1-8-4-10(6-17(8)7-15)16-20(18,19)12-5-9(13)2-3-11(12)14/h2-3,5,8,10,16H,4,6H2,1H3/t8-,10+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin C after 1 hr


ACS Med Chem Lett 2: 142-147 (2011)


Article DOI: 10.1021/ml100212k
BindingDB Entry DOI: 10.7270/Q2RX9DBM
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50418002
PNG
(CHEMBL1672427)
Show SMILES Brc1ccc(Br)c(c1)S(=O)(=O)N[C@@H]1CCN(C1)C#N
Show InChI InChI=1S/C11H11Br2N3O2S/c12-8-1-2-10(13)11(5-8)19(17,18)15-9-3-4-16(6-9)7-14/h1-2,5,9,15H,3-4,6H2/t9-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K after 1 hr


ACS Med Chem Lett 2: 142-147 (2011)


Article DOI: 10.1021/ml100212k
BindingDB Entry DOI: 10.7270/Q2RX9DBM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase I


(Homo sapiens (Human))
BDBM50417991
PNG
(CHEMBL1672425)
Show SMILES Brc1cccc(c1)S(=O)(=O)N[C@@H]1CCN(C1)C#N
Show InChI InChI=1S/C11H12BrN3O2S/c12-9-2-1-3-11(6-9)18(16,17)14-10-4-5-15(7-10)8-13/h1-3,6,10,14H,4-5,7H2/t10-/m1/s1
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n/an/a 7.94n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin C after 1 hr


ACS Med Chem Lett 2: 142-147 (2011)


Article DOI: 10.1021/ml100212k
BindingDB Entry DOI: 10.7270/Q2RX9DBM
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50417991
PNG
(CHEMBL1672425)
Show SMILES Brc1cccc(c1)S(=O)(=O)N[C@@H]1CCN(C1)C#N
Show InChI InChI=1S/C11H12BrN3O2S/c12-9-2-1-3-11(6-9)18(16,17)14-10-4-5-15(7-10)8-13/h1-3,6,10,14H,4-5,7H2/t10-/m1/s1
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n/an/a 7.94n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K after 1 hr


ACS Med Chem Lett 2: 142-147 (2011)


Article DOI: 10.1021/ml100212k
BindingDB Entry DOI: 10.7270/Q2RX9DBM
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM31647
PNG
(tetrahydrobenzothiophene (THBT), 21)
Show SMILES CCC1CCc2c(C1)sc(NC(=O)c1ccccc1[N+]([O-])=O)c2C(N)=O
Show InChI InChI=1S/C18H19N3O4S/c1-2-10-7-8-12-14(9-10)26-18(15(12)16(19)22)20-17(23)11-5-3-4-6-13(11)21(24)25/h3-6,10H,2,7-9H2,1H3,(H2,19,22)(H,20,23)
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n/an/a 10n/an/an/an/a7.523



GSK



Assay Description
Inhibition of PDE4 is measured using a luminescence-coupled assay system developed by Cambrex. This assay system couples the formation of AMP, derive...


Bioorg Med Chem 17: 5336-41 (2009)


Article DOI: 10.1016/j.bmc.2009.03.061
BindingDB Entry DOI: 10.7270/Q21G0JMF
More data for this
Ligand-Target Pair
Dipeptidyl peptidase I


(Homo sapiens (Human))
BDBM50417998
PNG
(CHEMBL1672426)
Show SMILES COc1ccc(OC)c(c1)S(=O)(=O)N[C@@H]1CCN(C1)C#N
Show InChI InChI=1S/C13H17N3O4S/c1-19-11-3-4-12(20-2)13(7-11)21(17,18)15-10-5-6-16(8-10)9-14/h3-4,7,10,15H,5-6,8H2,1-2H3/t10-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin C after 1 hr


ACS Med Chem Lett 2: 142-147 (2011)


Article DOI: 10.1021/ml100212k
BindingDB Entry DOI: 10.7270/Q2RX9DBM
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM31648
PNG
(tetrahydrobenzothiophene (THBT), 22)
Show SMILES CC(C)(C)C1CCc2c(C1)sc(NC(=O)c1ccccc1[N+]([O-])=O)c2C(N)=O
Show InChI InChI=1S/C20H23N3O4S/c1-20(2,3)11-8-9-13-15(10-11)28-19(16(13)17(21)24)22-18(25)12-6-4-5-7-14(12)23(26)27/h4-7,11H,8-10H2,1-3H3,(H2,21,24)(H,22,25)
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n/an/a 25n/an/an/an/a7.523



GSK



Assay Description
Inhibition of PDE4 is measured using a luminescence-coupled assay system developed by Cambrex. This assay system couples the formation of AMP, derive...


Bioorg Med Chem 17: 5336-41 (2009)


Article DOI: 10.1016/j.bmc.2009.03.061
BindingDB Entry DOI: 10.7270/Q21G0JMF
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50418002
PNG
(CHEMBL1672427)
Show SMILES Brc1ccc(Br)c(c1)S(=O)(=O)N[C@@H]1CCN(C1)C#N
Show InChI InChI=1S/C11H11Br2N3O2S/c12-8-1-2-10(13)11(5-8)19(17,18)15-9-3-4-16(6-9)7-14/h1-2,5,9,15H,3-4,6H2/t9-/m1/s1
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n/an/a 25.1n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin L after 1 hr


ACS Med Chem Lett 2: 142-147 (2011)


Article DOI: 10.1021/ml100212k
BindingDB Entry DOI: 10.7270/Q2RX9DBM
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50418001
PNG
(CHEMBL1672421)
Show SMILES O=S(=O)(N[C@H]1CCN(C1)C#N)c1ccccc1
Show InChI InChI=1S/C11H13N3O2S/c12-9-14-7-6-10(8-14)13-17(15,16)11-4-2-1-3-5-11/h1-5,10,13H,6-8H2/t10-/m0/s1
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n/an/a 31.6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K after 1 hr


ACS Med Chem Lett 2: 142-147 (2011)


Article DOI: 10.1021/ml100212k
BindingDB Entry DOI: 10.7270/Q2RX9DBM
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50417991
PNG
(CHEMBL1672425)
Show SMILES Brc1cccc(c1)S(=O)(=O)N[C@@H]1CCN(C1)C#N
Show InChI InChI=1S/C11H12BrN3O2S/c12-9-2-1-3-11(6-9)18(16,17)14-10-4-5-15(7-10)8-13/h1-3,6,10,14H,4-5,7H2/t10-/m1/s1
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n/an/a 39.8n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin L after 1 hr


ACS Med Chem Lett 2: 142-147 (2011)


Article DOI: 10.1021/ml100212k
BindingDB Entry DOI: 10.7270/Q2RX9DBM
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50417996
PNG
(CHEMBL1672434)
Show SMILES C[C@H]1C[C@H](CN1C#N)NS(=O)(=O)c1cc(Br)ccc1Br
Show InChI InChI=1S/C12H13Br2N3O2S/c1-8-4-10(6-17(8)7-15)16-20(18,19)12-5-9(13)2-3-11(12)14/h2-3,5,8,10,16H,4,6H2,1H3/t8-,10+/m0/s1
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n/an/a 39.8n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K after 1 hr


ACS Med Chem Lett 2: 142-147 (2011)


Article DOI: 10.1021/ml100212k
BindingDB Entry DOI: 10.7270/Q2RX9DBM
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM31644
PNG
(tetrahydrobenzothiophene (THBT), 23)
Show SMILES CC1(C)CCc2c(C1)sc(NC(=O)c1ccccc1[N+]([O-])=O)c2C(N)=O
Show InChI InChI=1S/C18H19N3O4S/c1-18(2)8-7-11-13(9-18)26-17(14(11)15(19)22)20-16(23)10-5-3-4-6-12(10)21(24)25/h3-6H,7-9H2,1-2H3,(H2,19,22)(H,20,23)
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n/an/a 50n/an/an/an/a7.523



GSK



Assay Description
Inhibition of PDE4 is measured using a luminescence-coupled assay system developed by Cambrex. This assay system couples the formation of AMP, derive...


Bioorg Med Chem 17: 5336-41 (2009)


Article DOI: 10.1016/j.bmc.2009.03.061
BindingDB Entry DOI: 10.7270/Q21G0JMF
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM31637
PNG
(tetrahydrobenzothiophene (THBT), 6)
Show SMILES CC1CCc2c(C1)sc(NC(=O)c1ccccc1[N+]([O-])=O)c2C(N)=O
Show InChI InChI=1S/C17H17N3O4S/c1-9-6-7-11-13(8-9)25-17(14(11)15(18)21)19-16(22)10-4-2-3-5-12(10)20(23)24/h2-5,9H,6-8H2,1H3,(H2,18,21)(H,19,22)
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n/an/a 50n/an/an/an/a7.523



GSK



Assay Description
Inhibition of PDE4 is measured using a luminescence-coupled assay system developed by Cambrex. This assay system couples the formation of AMP, derive...


Bioorg Med Chem 17: 5336-41 (2009)


Article DOI: 10.1016/j.bmc.2009.03.061
BindingDB Entry DOI: 10.7270/Q21G0JMF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin K


(Homo sapiens (Human))
BDBM50417997
PNG
(CHEMBL1672423)
Show SMILES Fc1ccc(cc1)C(=O)N[C@@H]1CCN(C1)C#N
Show InChI InChI=1S/C12H12FN3O/c13-10-3-1-9(2-4-10)12(17)15-11-5-6-16(7-11)8-14/h1-4,11H,5-7H2,(H,15,17)/t11-/m1/s1
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n/an/a 63.1n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K after 1 hr


ACS Med Chem Lett 2: 142-147 (2011)


Article DOI: 10.1021/ml100212k
BindingDB Entry DOI: 10.7270/Q2RX9DBM
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM31638
PNG
(tetrahydrobenzothiophene (THBT), 13a)
Show SMILES CC(C)(C)C1CCc2c(C1)sc(NC(=O)c1c(F)cccc1F)c2C(N)=O
Show InChI InChI=1S/C20H22F2N2O2S/c1-20(2,3)10-7-8-11-14(9-10)27-19(15(11)17(23)25)24-18(26)16-12(21)5-4-6-13(16)22/h4-6,10H,7-9H2,1-3H3,(H2,23,25)(H,24,26)
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n/an/a 79n/an/an/an/a7.523



GSK



Assay Description
Inhibition of PDE4 is measured using a luminescence-coupled assay system developed by Cambrex. This assay system couples the formation of AMP, derive...


Bioorg Med Chem 17: 5336-41 (2009)


Article DOI: 10.1016/j.bmc.2009.03.061
BindingDB Entry DOI: 10.7270/Q21G0JMF
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50417998
PNG
(CHEMBL1672426)
Show SMILES COc1ccc(OC)c(c1)S(=O)(=O)N[C@@H]1CCN(C1)C#N
Show InChI InChI=1S/C13H17N3O4S/c1-19-11-3-4-12(20-2)13(7-11)21(17,18)15-10-5-6-16(8-10)9-14/h3-4,7,10,15H,5-6,8H2,1-2H3/t10-/m1/s1
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n/an/a 79.4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K after 1 hr


ACS Med Chem Lett 2: 142-147 (2011)


Article DOI: 10.1021/ml100212k
BindingDB Entry DOI: 10.7270/Q2RX9DBM
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM31649
PNG
(tetrahydrobenzothiophene (THBT), 24)
Show SMILES CCCC1CCc2c(C1)sc(NC(=O)c1ccccc1[N+]([O-])=O)c2C(N)=O
Show InChI InChI=1S/C19H21N3O4S/c1-2-5-11-8-9-13-15(10-11)27-19(16(13)17(20)23)21-18(24)12-6-3-4-7-14(12)22(25)26/h3-4,6-7,11H,2,5,8-10H2,1H3,(H2,20,23)(H,21,24)
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n/an/a 100n/an/an/an/a7.523



GSK



Assay Description
Inhibition of PDE4 is measured using a luminescence-coupled assay system developed by Cambrex. This assay system couples the formation of AMP, derive...


Bioorg Med Chem 17: 5336-41 (2009)


Article DOI: 10.1016/j.bmc.2009.03.061
BindingDB Entry DOI: 10.7270/Q21G0JMF
More data for this
Ligand-Target Pair
Dipeptidyl peptidase I


(Homo sapiens (Human))
BDBM50417995
PNG
(CHEMBL1672433)
Show SMILES COc1ccc(OC)c(c1)S(=O)(=O)N[C@@H]1C[C@H](C)N(C1)C#N
Show InChI InChI=1S/C14H19N3O4S/c1-10-6-11(8-17(10)9-15)16-22(18,19)14-7-12(20-2)4-5-13(14)21-3/h4-5,7,10-11,16H,6,8H2,1-3H3/t10-,11+/m0/s1
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n/an/a 126n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin C after 1 hr


ACS Med Chem Lett 2: 142-147 (2011)


Article DOI: 10.1021/ml100212k
BindingDB Entry DOI: 10.7270/Q2RX9DBM
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50418002
PNG
(CHEMBL1672427)
Show SMILES Brc1ccc(Br)c(c1)S(=O)(=O)N[C@@H]1CCN(C1)C#N
Show InChI InChI=1S/C11H11Br2N3O2S/c12-8-1-2-10(13)11(5-8)19(17,18)15-9-3-4-16(6-9)7-14/h1-2,5,9,15H,3-4,6H2/t9-/m1/s1
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n/an/a 126n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S after 1 hr


ACS Med Chem Lett 2: 142-147 (2011)


Article DOI: 10.1021/ml100212k
BindingDB Entry DOI: 10.7270/Q2RX9DBM
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM31648
PNG
(tetrahydrobenzothiophene (THBT), 22)
Show SMILES CC(C)(C)C1CCc2c(C1)sc(NC(=O)c1ccccc1[N+]([O-])=O)c2C(N)=O
Show InChI InChI=1S/C20H23N3O4S/c1-20(2,3)11-8-9-13-15(10-11)28-19(16(13)17(21)24)22-18(25)12-6-4-5-7-14(12)23(26)27/h4-7,11H,8-10H2,1-3H3,(H2,21,24)(H,22,25)
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n/an/a 126n/an/an/an/a7.523



GSK



Assay Description
Inhibition of PDE4 is measured using a luminescence-coupled assay system developed by Cambrex. This assay system couples the formation of AMP, derive...


Bioorg Med Chem 17: 5336-41 (2009)


Article DOI: 10.1016/j.bmc.2009.03.061
BindingDB Entry DOI: 10.7270/Q21G0JMF
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM31647
PNG
(tetrahydrobenzothiophene (THBT), 21)
Show SMILES CCC1CCc2c(C1)sc(NC(=O)c1ccccc1[N+]([O-])=O)c2C(N)=O
Show InChI InChI=1S/C18H19N3O4S/c1-2-10-7-8-12-14(9-10)26-18(15(12)16(19)22)20-17(23)11-5-3-4-6-13(11)21(24)25/h3-6,10H,2,7-9H2,1H3,(H2,19,22)(H,20,23)
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n/an/a 126n/an/an/an/a7.523



GSK



Assay Description
Inhibition of PDE4 is measured using a luminescence-coupled assay system developed by Cambrex. This assay system couples the formation of AMP, derive...


Bioorg Med Chem 17: 5336-41 (2009)


Article DOI: 10.1016/j.bmc.2009.03.061
BindingDB Entry DOI: 10.7270/Q21G0JMF
More data for this
Ligand-Target Pair
Dipeptidyl peptidase I


(Homo sapiens (Human))
BDBM50418000
PNG
(CHEMBL1672432)
Show SMILES C[C@H]1C[C@H](CN1C#N)NS(=O)(=O)c1cccc(Br)c1
Show InChI InChI=1S/C12H14BrN3O2S/c1-9-5-11(7-16(9)8-14)15-19(17,18)12-4-2-3-10(13)6-12/h2-4,6,9,11,15H,5,7H2,1H3/t9-,11+/m0/s1
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n/an/a 158n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin C after 1 hr


ACS Med Chem Lett 2: 142-147 (2011)


Article DOI: 10.1021/ml100212k
BindingDB Entry DOI: 10.7270/Q2RX9DBM
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50417989
PNG
(CHEMBL1672422)
Show SMILES O=S(=O)(N[C@@H]1CCN(C1)C#N)c1ccccc1
Show InChI InChI=1S/C11H13N3O2S/c12-9-14-7-6-10(8-14)13-17(15,16)11-4-2-1-3-5-11/h1-5,10,13H,6-8H2/t10-/m1/s1
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n/an/a 200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K after 1 hr


ACS Med Chem Lett 2: 142-147 (2011)


Article DOI: 10.1021/ml100212k
BindingDB Entry DOI: 10.7270/Q2RX9DBM
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM31636
PNG
(tetrahydrobenzothiophene (THBT), 4)
Show SMILES CC(C)(C)C1CCc2c(C1)sc(NC(=O)c1ccncc1)c2C(N)=O
Show InChI InChI=1S/C19H23N3O2S/c1-19(2,3)12-4-5-13-14(10-12)25-18(15(13)16(20)23)22-17(24)11-6-8-21-9-7-11/h6-9,12H,4-5,10H2,1-3H3,(H2,20,23)(H,22,24)
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n/an/a 200n/an/an/an/a7.523



GSK



Assay Description
Inhibition of PDE4 is measured using a luminescence-coupled assay system developed by Cambrex. This assay system couples the formation of AMP, derive...


Bioorg Med Chem 17: 5336-41 (2009)


Article DOI: 10.1016/j.bmc.2009.03.061
BindingDB Entry DOI: 10.7270/Q21G0JMF
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50418000
PNG
(CHEMBL1672432)
Show SMILES C[C@H]1C[C@H](CN1C#N)NS(=O)(=O)c1cccc(Br)c1
Show InChI InChI=1S/C12H14BrN3O2S/c1-9-5-11(7-16(9)8-14)15-19(17,18)12-4-2-3-10(13)6-12/h2-4,6,9,11,15H,5,7H2,1H3/t9-,11+/m0/s1
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n/an/a 251n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K after 1 hr


ACS Med Chem Lett 2: 142-147 (2011)


Article DOI: 10.1021/ml100212k
BindingDB Entry DOI: 10.7270/Q2RX9DBM
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM31636
PNG
(tetrahydrobenzothiophene (THBT), 4)
Show SMILES CC(C)(C)C1CCc2c(C1)sc(NC(=O)c1ccncc1)c2C(N)=O
Show InChI InChI=1S/C19H23N3O2S/c1-19(2,3)12-4-5-13-14(10-12)25-18(15(13)16(20)23)22-17(24)11-6-8-21-9-7-11/h6-9,12H,4-5,10H2,1-3H3,(H2,20,23)(H,22,24)
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n/an/a 316n/an/an/an/a7.523



GSK



Assay Description
Inhibition of PDE4 is measured using a luminescence-coupled assay system developed by Cambrex. This assay system couples the formation of AMP, derive...


Bioorg Med Chem 17: 5336-41 (2009)


Article DOI: 10.1016/j.bmc.2009.03.061
BindingDB Entry DOI: 10.7270/Q21G0JMF
More data for this
Ligand-Target Pair
Dipeptidyl peptidase I


(Homo sapiens (Human))
BDBM50417989
PNG
(CHEMBL1672422)
Show SMILES O=S(=O)(N[C@@H]1CCN(C1)C#N)c1ccccc1
Show InChI InChI=1S/C11H13N3O2S/c12-9-14-7-6-10(8-14)13-17(15,16)11-4-2-1-3-5-11/h1-5,10,13H,6-8H2/t10-/m1/s1
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n/an/a 316n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin C after 1 hr


ACS Med Chem Lett 2: 142-147 (2011)


Article DOI: 10.1021/ml100212k
BindingDB Entry DOI: 10.7270/Q2RX9DBM
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50417991
PNG
(CHEMBL1672425)
Show SMILES Brc1cccc(c1)S(=O)(=O)N[C@@H]1CCN(C1)C#N
Show InChI InChI=1S/C11H12BrN3O2S/c12-9-2-1-3-11(6-9)18(16,17)14-10-4-5-15(7-10)8-13/h1-3,6,10,14H,4-5,7H2/t10-/m1/s1
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n/an/a 316n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S after 1 hr


ACS Med Chem Lett 2: 142-147 (2011)


Article DOI: 10.1021/ml100212k
BindingDB Entry DOI: 10.7270/Q2RX9DBM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase I


(Homo sapiens (Human))
BDBM50418001
PNG
(CHEMBL1672421)
Show SMILES O=S(=O)(N[C@H]1CCN(C1)C#N)c1ccccc1
Show InChI InChI=1S/C11H13N3O2S/c12-9-14-7-6-10(8-14)13-17(15,16)11-4-2-1-3-5-11/h1-5,10,13H,6-8H2/t10-/m0/s1
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n/an/a 316n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin C after 1 hr


ACS Med Chem Lett 2: 142-147 (2011)


Article DOI: 10.1021/ml100212k
BindingDB Entry DOI: 10.7270/Q2RX9DBM
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM31644
PNG
(tetrahydrobenzothiophene (THBT), 23)
Show SMILES CC1(C)CCc2c(C1)sc(NC(=O)c1ccccc1[N+]([O-])=O)c2C(N)=O
Show InChI InChI=1S/C18H19N3O4S/c1-18(2)8-7-11-13(9-18)26-17(14(11)15(19)22)20-16(23)10-5-3-4-6-12(10)21(24)25/h3-6H,7-9H2,1-2H3,(H2,19,22)(H,20,23)
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n/an/a 398n/an/an/an/a7.523



GSK



Assay Description
Inhibition of PDE4 is measured using a luminescence-coupled assay system developed by Cambrex. This assay system couples the formation of AMP, derive...


Bioorg Med Chem 17: 5336-41 (2009)


Article DOI: 10.1016/j.bmc.2009.03.061
BindingDB Entry DOI: 10.7270/Q21G0JMF
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM31650
PNG
(tetrahydrobenzothiophene (THBT), 25)
Show SMILES NC(=O)c1c(NC(=O)c2ccccc2[N+]([O-])=O)sc2CC(CCc12)c1ccccc1
Show InChI InChI=1S/C22H19N3O4S/c23-20(26)19-16-11-10-14(13-6-2-1-3-7-13)12-18(16)30-22(19)24-21(27)15-8-4-5-9-17(15)25(28)29/h1-9,14H,10-12H2,(H2,23,26)(H,24,27)
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n/an/a 398n/an/an/an/a7.523



GSK



Assay Description
Inhibition of PDE4 is measured using a luminescence-coupled assay system developed by Cambrex. This assay system couples the formation of AMP, derive...


Bioorg Med Chem 17: 5336-41 (2009)


Article DOI: 10.1016/j.bmc.2009.03.061
BindingDB Entry DOI: 10.7270/Q21G0JMF
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM31637
PNG
(tetrahydrobenzothiophene (THBT), 6)
Show SMILES CC1CCc2c(C1)sc(NC(=O)c1ccccc1[N+]([O-])=O)c2C(N)=O
Show InChI InChI=1S/C17H17N3O4S/c1-9-6-7-11-13(8-9)25-17(14(11)15(18)21)19-16(22)10-4-2-3-5-12(10)20(23)24/h2-5,9H,6-8H2,1H3,(H2,18,21)(H,19,22)
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n/an/a 501n/an/an/an/a7.523



GSK



Assay Description
Inhibition of PDE4 is measured using a luminescence-coupled assay system developed by Cambrex. This assay system couples the formation of AMP, derive...


Bioorg Med Chem 17: 5336-41 (2009)


Article DOI: 10.1016/j.bmc.2009.03.061
BindingDB Entry DOI: 10.7270/Q21G0JMF
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50417996
PNG
(CHEMBL1672434)
Show SMILES C[C@H]1C[C@H](CN1C#N)NS(=O)(=O)c1cc(Br)ccc1Br
Show InChI InChI=1S/C12H13Br2N3O2S/c1-8-4-10(6-17(8)7-15)16-20(18,19)12-5-9(13)2-3-11(12)14/h2-3,5,8,10,16H,4,6H2,1H3/t8-,10+/m0/s1
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n/an/a 501n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin L after 1 hr


ACS Med Chem Lett 2: 142-147 (2011)


Article DOI: 10.1021/ml100212k
BindingDB Entry DOI: 10.7270/Q2RX9DBM
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50418001
PNG
(CHEMBL1672421)
Show SMILES O=S(=O)(N[C@H]1CCN(C1)C#N)c1ccccc1
Show InChI InChI=1S/C11H13N3O2S/c12-9-14-7-6-10(8-14)13-17(15,16)11-4-2-1-3-5-11/h1-5,10,13H,6-8H2/t10-/m0/s1
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n/an/a 501n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S after 1 hr


ACS Med Chem Lett 2: 142-147 (2011)


Article DOI: 10.1021/ml100212k
BindingDB Entry DOI: 10.7270/Q2RX9DBM
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50417995
PNG
(CHEMBL1672433)
Show SMILES COc1ccc(OC)c(c1)S(=O)(=O)N[C@@H]1C[C@H](C)N(C1)C#N
Show InChI InChI=1S/C14H19N3O4S/c1-10-6-11(8-17(10)9-15)16-22(18,19)14-7-12(20-2)4-5-13(14)21-3/h4-5,7,10-11,16H,6,8H2,1-3H3/t10-,11+/m0/s1
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n/an/a 631n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K after 1 hr


ACS Med Chem Lett 2: 142-147 (2011)


Article DOI: 10.1021/ml100212k
BindingDB Entry DOI: 10.7270/Q2RX9DBM
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50418003
PNG
(CHEMBL1672419)
Show SMILES N#CN1CCC(CCc2ccccc2)C1
Show InChI InChI=1S/C13H16N2/c14-11-15-9-8-13(10-15)7-6-12-4-2-1-3-5-12/h1-5,13H,6-10H2
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n/an/a 631n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin L after 1 hr


ACS Med Chem Lett 2: 142-147 (2011)


Article DOI: 10.1021/ml100212k
BindingDB Entry DOI: 10.7270/Q2RX9DBM
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM31640
PNG
(tetrahydrobenzothiophene (THBT), 14)
Show SMILES CC1CCc2c(C1)sc(NC(=O)c1cccc(c1)[N+]([O-])=O)c2C(N)=O
Show InChI InChI=1S/C17H17N3O4S/c1-9-5-6-12-13(7-9)25-17(14(12)15(18)21)19-16(22)10-3-2-4-11(8-10)20(23)24/h2-4,8-9H,5-7H2,1H3,(H2,18,21)(H,19,22)
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n/an/a 631n/an/an/an/a7.523



GSK



Assay Description
Inhibition of PDE4 is measured using a luminescence-coupled assay system developed by Cambrex. This assay system couples the formation of AMP, derive...


Bioorg Med Chem 17: 5336-41 (2009)


Article DOI: 10.1016/j.bmc.2009.03.061
BindingDB Entry DOI: 10.7270/Q21G0JMF
More data for this
Ligand-Target Pair
Dipeptidyl peptidase I


(Homo sapiens (Human))
BDBM50417990
PNG
(CHEMBL1672424)
Show SMILES O=C(N[C@@H]1CCN(C1)C#N)Nc1ccccc1
Show InChI InChI=1S/C12H14N4O/c13-9-16-7-6-11(8-16)15-12(17)14-10-4-2-1-3-5-10/h1-5,11H,6-8H2,(H2,14,15,17)/t11-/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin C after 1 hr


ACS Med Chem Lett 2: 142-147 (2011)


Article DOI: 10.1021/ml100212k
BindingDB Entry DOI: 10.7270/Q2RX9DBM
More data for this
Ligand-Target Pair
Aminopeptidase


(Homo sapiens (Human))
BDBM50514671
PNG
(CHEMBL4532803)
Show SMILES N.C[C@@H]1C[C@H](O)[C@]2(C)[C@H](CCC=C2C(O)=O)[C@@]1(C)CCc1ccoc1
Show InChI InChI=1S/C20H28O4.H3N/c1-13-11-17(21)20(3)15(18(22)23)5-4-6-16(20)19(13,2)9-7-14-8-10-24-12-14;/h5,8,10,12-13,16-17,21H,4,6-7,9,11H2,1-3H3,(H,22,23);1H3/t13-,16-,17+,19+,20+;/m1./s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full length C-terminal His6-tagged ERAP1 (unknown origin)-mediated antigenic epitope destruction assessed as inhibition of trimming of ...


J Med Chem 63: 3348-3358 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02123
More data for this
Ligand-Target Pair
Aminopeptidase


(Homo sapiens (Human))
BDBM50514671
PNG
(CHEMBL4532803)
Show SMILES N.C[C@@H]1C[C@H](O)[C@]2(C)[C@H](CCC=C2C(O)=O)[C@@]1(C)CCc1ccoc1
Show InChI InChI=1S/C20H28O4.H3N/c1-13-11-17(21)20(3)15(18(22)23)5-4-6-16(20)19(13,2)9-7-14-8-10-24-12-14;/h5,8,10,12-13,16-17,21H,4,6-7,9,11H2,1-3H3,(H,22,23);1H3/t13-,16-,17+,19+,20+;/m1./s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Activation of full length C-terminal His6-tagged ERAP1 (unknown origin)-mediated fluorogenic Leu-AMC substrate hydrolysis after 60 mins by Rapidfire-...


J Med Chem 63: 3348-3358 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02123
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50417993
PNG
(CHEMBL1672430)
Show SMILES C[C@@H]1C[C@H](CN1C#N)NS(=O)(=O)c1cccc(Br)c1
Show InChI InChI=1S/C12H14BrN3O2S/c1-9-5-11(7-16(9)8-14)15-19(17,18)12-4-2-3-10(13)6-12/h2-4,6,9,11,15H,5,7H2,1H3/t9-,11-/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K after 1 hr


ACS Med Chem Lett 2: 142-147 (2011)


Article DOI: 10.1021/ml100212k
BindingDB Entry DOI: 10.7270/Q2RX9DBM
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50417996
PNG
(CHEMBL1672434)
Show SMILES C[C@H]1C[C@H](CN1C#N)NS(=O)(=O)c1cc(Br)ccc1Br
Show InChI InChI=1S/C12H13Br2N3O2S/c1-8-4-10(6-17(8)7-15)16-20(18,19)12-5-9(13)2-3-11(12)14/h2-3,5,8,10,16H,4,6H2,1H3/t8-,10+/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S after 1 hr


ACS Med Chem Lett 2: 142-147 (2011)


Article DOI: 10.1021/ml100212k
BindingDB Entry DOI: 10.7270/Q2RX9DBM
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50417990
PNG
(CHEMBL1672424)
Show SMILES O=C(N[C@@H]1CCN(C1)C#N)Nc1ccccc1
Show InChI InChI=1S/C12H14N4O/c13-9-16-7-6-11(8-16)15-12(17)14-10-4-2-1-3-5-10/h1-5,11H,6-8H2,(H2,14,15,17)/t11-/m1/s1
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n/an/a 1.26E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin L after 1 hr


ACS Med Chem Lett 2: 142-147 (2011)


Article DOI: 10.1021/ml100212k
BindingDB Entry DOI: 10.7270/Q2RX9DBM
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50417998
PNG
(CHEMBL1672426)
Show SMILES COc1ccc(OC)c(c1)S(=O)(=O)N[C@@H]1CCN(C1)C#N
Show InChI InChI=1S/C13H17N3O4S/c1-19-11-3-4-12(20-2)13(7-11)21(17,18)15-10-5-6-16(8-10)9-14/h3-4,7,10,15H,5-6,8H2,1-2H3/t10-/m1/s1
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n/an/a 1.26E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin L after 1 hr


ACS Med Chem Lett 2: 142-147 (2011)


Article DOI: 10.1021/ml100212k
BindingDB Entry DOI: 10.7270/Q2RX9DBM
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM50417990
PNG
(CHEMBL1672424)
Show SMILES O=C(N[C@@H]1CCN(C1)C#N)Nc1ccccc1
Show InChI InChI=1S/C12H14N4O/c13-9-16-7-6-11(8-16)15-12(17)14-10-4-2-1-3-5-10/h1-5,11H,6-8H2,(H2,14,15,17)/t11-/m1/s1
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n/an/a 1.26E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin B after 1 hr


ACS Med Chem Lett 2: 142-147 (2011)


Article DOI: 10.1021/ml100212k
BindingDB Entry DOI: 10.7270/Q2RX9DBM
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50418003
PNG
(CHEMBL1672419)
Show SMILES N#CN1CCC(CCc2ccccc2)C1
Show InChI InChI=1S/C13H16N2/c14-11-15-9-8-13(10-15)7-6-12-4-2-1-3-5-12/h1-5,13H,6-10H2
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n/an/a 1.26E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K after 1 hr


ACS Med Chem Lett 2: 142-147 (2011)


Article DOI: 10.1021/ml100212k
BindingDB Entry DOI: 10.7270/Q2RX9DBM
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM31646
PNG
(tetrahydrobenzothiophene (THBT), 20)
Show SMILES CC(C)(C)C1CCc2sc(NC(=O)c3ccccc3[N+]([O-])=O)c(C(N)=O)c2C1
Show InChI InChI=1S/C20H23N3O4S/c1-20(2,3)11-8-9-15-13(10-11)16(17(21)24)19(28-15)22-18(25)12-6-4-5-7-14(12)23(26)27/h4-7,11H,8-10H2,1-3H3,(H2,21,24)(H,22,25)
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n/an/a 1.26E+3n/an/an/an/a7.523



GSK



Assay Description
Inhibition of PDE4 is measured using a luminescence-coupled assay system developed by Cambrex. This assay system couples the formation of AMP, derive...


Bioorg Med Chem 17: 5336-41 (2009)


Article DOI: 10.1016/j.bmc.2009.03.061
BindingDB Entry DOI: 10.7270/Q21G0JMF
More data for this
Ligand-Target Pair
Aminopeptidase


(Homo sapiens (Human))
BDBM50514671
PNG
(CHEMBL4532803)
Show SMILES N.C[C@@H]1C[C@H](O)[C@]2(C)[C@H](CCC=C2C(O)=O)[C@@]1(C)CCc1ccoc1
Show InChI InChI=1S/C20H28O4.H3N/c1-13-11-17(21)20(3)15(18(22)23)5-4-6-16(20)19(13,2)9-7-14-8-10-24-12-14;/h5,8,10,12-13,16-17,21H,4,6-7,9,11H2,1-3H3,(H,22,23);1H3/t13-,16-,17+,19+,20+;/m1./s1
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n/an/a 1.26E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full length C-terminal His6-tagged ERAP1 (unknown origin)-mediated chicken ovalbumin antigenic epitope processing assessed as reduction...


J Med Chem 63: 3348-3358 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02123
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM31642
PNG
(tetrahydrobenzothiophene (THBT), 16)
Show SMILES NC(=O)c1c(NC(=O)c2ccccc2[N+]([O-])=O)sc2CCCCc12
Show InChI InChI=1S/C16H15N3O4S/c17-14(20)13-10-6-2-4-8-12(10)24-16(13)18-15(21)9-5-1-3-7-11(9)19(22)23/h1,3,5,7H,2,4,6,8H2,(H2,17,20)(H,18,21)
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n/an/a 1.26E+3n/an/an/an/a7.523



GSK



Assay Description
Inhibition of PDE4 is measured using a luminescence-coupled assay system developed by Cambrex. This assay system couples the formation of AMP, derive...


Bioorg Med Chem 17: 5336-41 (2009)


Article DOI: 10.1016/j.bmc.2009.03.061
BindingDB Entry DOI: 10.7270/Q21G0JMF
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50418003
PNG
(CHEMBL1672419)
Show SMILES N#CN1CCC(CCc2ccccc2)C1
Show InChI InChI=1S/C13H16N2/c14-11-15-9-8-13(10-15)7-6-12-4-2-1-3-5-12/h1-5,13H,6-10H2
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n/an/a 1.58E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S after 1 hr


ACS Med Chem Lett 2: 142-147 (2011)


Article DOI: 10.1021/ml100212k
BindingDB Entry DOI: 10.7270/Q2RX9DBM
More data for this
Ligand-Target Pair
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