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Compile Data Set for Download or QSAR

Found 384 hits with Last Name = 'tagari' and Initial = 'p'   
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
Cathepsin L1


(Homo sapiens (Human))
BDBM50137388
PNG
(((R)-2-Methyl-1-{3-phenyl-1-[(4-piperidin-1-yl-phe...)
Show SMILES CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C34H44N4O3/c1-26(2)32(37-34(40)41-25-28-14-8-4-9-15-28)33(39)36-30(17-16-27-12-6-3-7-13-27)24-35-29-18-20-31(21-19-29)38-22-10-5-11-23-38/h3-4,6-9,12-15,18-21,26,30,32,35H,5,10-11,16-17,22-25H2,1-2H3,(H,36,39)(H,37,40)/t30-,32+/m0/s1
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1n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin L


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50137398
PNG
(((R)-2-(4-Hydroxy-phenyl)-1-{3-phenyl-1-[(4-piperi...)
Show SMILES Oc1ccc(C[C@@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](CCc2ccccc2)CNc2ccc(cc2)N2CCCCC2)cc1
Show InChI InChI=1S/C38H44N4O4/c43-35-22-15-30(16-23-35)26-36(41-38(45)46-28-31-12-6-2-7-13-31)37(44)40-33(17-14-29-10-4-1-5-11-29)27-39-32-18-20-34(21-19-32)42-24-8-3-9-25-42/h1-2,4-7,10-13,15-16,18-23,33,36,39,43H,3,8-9,14,17,24-28H2,(H,40,44)(H,41,45)/t33-,36+/m0/s1
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1n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin L


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50137394
PNG
(((R)-2-(3H-Indol-3-yl)-1-{3-phenyl-1-[(4-piperidin...)
Show SMILES O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1)OCc1ccccc1
Show InChI InChI=1S/C40H45N5O3/c46-39(38(26-32-27-42-37-17-9-8-16-36(32)37)44-40(47)48-29-31-14-6-2-7-15-31)43-34(19-18-30-12-4-1-5-13-30)28-41-33-20-22-35(23-21-33)45-24-10-3-11-25-45/h1-2,4-9,12-17,20-23,27,34,38,41-42H,3,10-11,18-19,24-26,28-29H2,(H,43,46)(H,44,47)/t34-,38+/m0/s1
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1n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin L


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50137400
PNG
(((R)-2-Phenyl-1-{3-phenyl-1-[(4-piperidin-1-yl-phe...)
Show SMILES O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1)OCc1ccccc1
Show InChI InChI=1S/C38H44N4O3/c43-37(36(27-31-15-7-2-8-16-31)41-38(44)45-29-32-17-9-3-10-18-32)40-34(20-19-30-13-5-1-6-14-30)28-39-33-21-23-35(24-22-33)42-25-11-4-12-26-42/h1-3,5-10,13-18,21-24,34,36,39H,4,11-12,19-20,25-29H2,(H,40,43)(H,41,44)/t34-,36+/m0/s1
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1n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin L


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50137392
PNG
(CHEMBL99195 | [(S)-1-((S)-1-Formyl-3-methylsulfany...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O
Show InChI InChI=1S/C19H28N2O4S/c1-14(2)11-17(18(23)20-16(12-22)9-10-26-3)21-19(24)25-13-15-7-5-4-6-8-15/h4-8,12,14,16-17H,9-11,13H2,1-3H3,(H,20,23)(H,21,24)/t16-,17-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin L


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50137393
PNG
(CHEMBL353725 | {(S)-1-[(S)-1-Benzyl-2-(4-piperidin...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CNc1ccc(cc1)N1CCCCC1)Cc1ccccc1
Show InChI InChI=1S/C34H44N4O3/c1-26(2)22-32(37-34(40)41-25-28-14-8-4-9-15-28)33(39)36-30(23-27-12-6-3-7-13-27)24-35-29-16-18-31(19-17-29)38-20-10-5-11-21-38/h3-4,6-9,12-19,26,30,32,35H,5,10-11,20-25H2,1-2H3,(H,36,39)(H,37,40)/t30-,32-/m0/s1
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2n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin L


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50137389
PNG
(((R)-3-Methyl-1-{3-phenyl-1-[(4-piperidin-1-yl-phe...)
Show SMILES CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C35H46N4O3/c1-27(2)24-33(38-35(41)42-26-29-14-8-4-9-15-29)34(40)37-31(17-16-28-12-6-3-7-13-28)25-36-30-18-20-32(21-19-30)39-22-10-5-11-23-39/h3-4,6-9,12-15,18-21,27,31,33,36H,5,10-11,16-17,22-26H2,1-2H3,(H,37,40)(H,38,41)/t31-,33+/m0/s1
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2n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin L


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50137395
PNG
(CHEMBL170242 | {(S)-1-[(S)-1-Benzyl-2-(4-morpholin...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CNc1ccc(cc1)N1CCOCC1)Cc1ccccc1
Show InChI InChI=1S/C33H42N4O4/c1-25(2)21-31(36-33(39)41-24-27-11-7-4-8-12-27)32(38)35-29(22-26-9-5-3-6-10-26)23-34-28-13-15-30(16-14-28)37-17-19-40-20-18-37/h3-16,25,29,31,34H,17-24H2,1-2H3,(H,35,38)(H,36,39)/t29-,31-/m0/s1
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2n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin L


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50137400
PNG
(((R)-2-Phenyl-1-{3-phenyl-1-[(4-piperidin-1-yl-phe...)
Show SMILES O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1)OCc1ccccc1
Show InChI InChI=1S/C38H44N4O3/c43-37(36(27-31-15-7-2-8-16-31)41-38(44)45-29-32-17-9-3-10-18-32)40-34(20-19-30-13-5-1-6-14-30)28-39-33-21-23-35(24-22-33)42-25-11-4-12-26-42/h1-3,5-10,13-18,21-24,34,36,39H,4,11-12,19-20,25-29H2,(H,40,43)(H,41,44)/t34-,36+/m0/s1
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3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin K


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50137390
PNG
(((R)-3-Methylsulfanyl-1-{3-phenyl-1-[(4-piperidin-...)
Show SMILES CSCC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C34H44N4O3S/c1-42-24-21-32(37-34(40)41-26-28-13-7-3-8-14-28)33(39)36-30(16-15-27-11-5-2-6-12-27)25-35-29-17-19-31(20-18-29)38-22-9-4-10-23-38/h2-3,5-8,11-14,17-20,30,32,35H,4,9-10,15-16,21-26H2,1H3,(H,36,39)(H,37,40)/t30-,32+/m0/s1
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3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin K


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50137388
PNG
(((R)-2-Methyl-1-{3-phenyl-1-[(4-piperidin-1-yl-phe...)
Show SMILES CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C34H44N4O3/c1-26(2)32(37-34(40)41-25-28-14-8-4-9-15-28)33(39)36-30(17-16-27-12-6-3-7-13-27)24-35-29-18-20-31(21-19-29)38-22-10-5-11-23-38/h3-4,6-9,12-15,18-21,26,30,32,35H,5,10-11,16-17,22-25H2,1-2H3,(H,36,39)(H,37,40)/t30-,32+/m0/s1
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4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin K


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50137389
PNG
(((R)-3-Methyl-1-{3-phenyl-1-[(4-piperidin-1-yl-phe...)
Show SMILES CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C35H46N4O3/c1-27(2)24-33(38-35(41)42-26-29-14-8-4-9-15-29)34(40)37-31(17-16-28-12-6-3-7-13-28)25-36-30-18-20-32(21-19-30)39-22-10-5-11-23-39/h3-4,6-9,12-15,18-21,27,31,33,36H,5,10-11,16-17,22-26H2,1-2H3,(H,37,40)(H,38,41)/t31-,33+/m0/s1
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5n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin K


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50137388
PNG
(((R)-2-Methyl-1-{3-phenyl-1-[(4-piperidin-1-yl-phe...)
Show SMILES CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C34H44N4O3/c1-26(2)32(37-34(40)41-25-28-14-8-4-9-15-28)33(39)36-30(17-16-27-12-6-3-7-13-27)24-35-29-18-20-31(21-19-29)38-22-10-5-11-23-38/h3-4,6-9,12-15,18-21,26,30,32,35H,5,10-11,16-17,22-25H2,1-2H3,(H,36,39)(H,37,40)/t30-,32+/m0/s1
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7n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin B


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50137398
PNG
(((R)-2-(4-Hydroxy-phenyl)-1-{3-phenyl-1-[(4-piperi...)
Show SMILES Oc1ccc(C[C@@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](CCc2ccccc2)CNc2ccc(cc2)N2CCCCC2)cc1
Show InChI InChI=1S/C38H44N4O4/c43-35-22-15-30(16-23-35)26-36(41-38(45)46-28-31-12-6-2-7-13-31)37(44)40-33(17-14-29-10-4-1-5-11-29)27-39-32-18-20-34(21-19-32)42-24-8-3-9-25-42/h1-2,4-7,10-13,15-16,18-23,33,36,39,43H,3,8-9,14,17,24-28H2,(H,40,44)(H,41,45)/t33-,36+/m0/s1
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8n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin K


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50137387
PNG
(((R)-3-Phenyl-1-{3-phenyl-1-[(4-piperidin-1-yl-phe...)
Show SMILES O=C(N[C@H](CCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1)OCc1ccccc1
Show InChI InChI=1S/C39H46N4O3/c44-38(37(26-20-32-15-7-2-8-16-32)42-39(45)46-30-33-17-9-3-10-18-33)41-35(21-19-31-13-5-1-6-14-31)29-40-34-22-24-36(25-23-34)43-27-11-4-12-28-43/h1-3,5-10,13-18,22-25,35,37,40H,4,11-12,19-21,26-30H2,(H,41,44)(H,42,45)/t35-,37+/m0/s1
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9n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin L


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50137391
PNG
(((R)-1-{3-Phenyl-1-[(4-piperidin-1-yl-phenylamino)...)
Show SMILES C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C32H40N4O3/c1-25(34-32(38)39-24-27-13-7-3-8-14-27)31(37)35-29(16-15-26-11-5-2-6-12-26)23-33-28-17-19-30(20-18-28)36-21-9-4-10-22-36/h2-3,5-8,11-14,17-20,25,29,33H,4,9-10,15-16,21-24H2,1H3,(H,34,38)(H,35,37)/t25-,29+/m1/s1
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9n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin K


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50137393
PNG
(CHEMBL353725 | {(S)-1-[(S)-1-Benzyl-2-(4-piperidin...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CNc1ccc(cc1)N1CCCCC1)Cc1ccccc1
Show InChI InChI=1S/C34H44N4O3/c1-26(2)22-32(37-34(40)41-25-28-14-8-4-9-15-28)33(39)36-30(23-27-12-6-3-7-13-27)24-35-29-16-18-31(19-17-29)38-20-10-5-11-21-38/h3-4,6-9,12-19,26,30,32,35H,5,10-11,20-25H2,1-2H3,(H,36,39)(H,37,40)/t30-,32-/m0/s1
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10n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin K


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50137386
PNG
(2-{(S)-3-Phenyl-1-[(4-piperidin-1-yl-phenylamino)-...)
Show SMILES O=C(N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1)C1CCCN1C(=O)OCc1ccccc1
Show InChI InChI=1S/C34H42N4O3/c39-33(32-15-10-24-38(32)34(40)41-26-28-13-6-2-7-14-28)36-30(17-16-27-11-4-1-5-12-27)25-35-29-18-20-31(21-19-29)37-22-8-3-9-23-37/h1-2,4-7,11-14,18-21,30,32,35H,3,8-10,15-17,22-26H2,(H,36,39)/t30-,32?/m0/s1
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12n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin K


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50137390
PNG
(((R)-3-Methylsulfanyl-1-{3-phenyl-1-[(4-piperidin-...)
Show SMILES CSCC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C34H44N4O3S/c1-42-24-21-32(37-34(40)41-26-28-13-7-3-8-14-28)33(39)36-30(16-15-27-11-5-2-6-12-27)25-35-29-17-19-31(20-18-29)38-22-9-4-10-23-38/h2-3,5-8,11-14,17-20,30,32,35H,4,9-10,15-16,21-26H2,1H3,(H,36,39)(H,37,40)/t30-,32+/m0/s1
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12n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin B


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50137387
PNG
(((R)-3-Phenyl-1-{3-phenyl-1-[(4-piperidin-1-yl-phe...)
Show SMILES O=C(N[C@H](CCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1)OCc1ccccc1
Show InChI InChI=1S/C39H46N4O3/c44-38(37(26-20-32-15-7-2-8-16-32)42-39(45)46-30-33-17-9-3-10-18-33)41-35(21-19-31-13-5-1-6-14-31)29-40-34-22-24-36(25-23-34)43-27-11-4-12-28-43/h1-3,5-10,13-18,22-25,35,37,40H,4,11-12,19-21,26-30H2,(H,41,44)(H,42,45)/t35-,37+/m0/s1
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14n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin K


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50137395
PNG
(CHEMBL170242 | {(S)-1-[(S)-1-Benzyl-2-(4-morpholin...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CNc1ccc(cc1)N1CCOCC1)Cc1ccccc1
Show InChI InChI=1S/C33H42N4O4/c1-25(2)21-31(36-33(39)41-24-27-11-7-4-8-12-27)32(38)35-29(22-26-9-5-3-6-10-26)23-34-28-13-15-30(16-14-28)37-17-19-40-20-18-37/h3-16,25,29,31,34H,17-24H2,1-2H3,(H,35,38)(H,36,39)/t29-,31-/m0/s1
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15n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin K


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50137397
PNG
(CHEMBL341014 | [(S)-1-((S)-1-Benzyl-2-oxo-ethylcar...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C=O
Show InChI InChI=1S/C23H28N2O4/c1-17(2)13-21(25-23(28)29-16-19-11-7-4-8-12-19)22(27)24-20(15-26)14-18-9-5-3-6-10-18/h3-12,15,17,20-21H,13-14,16H2,1-2H3,(H,24,27)(H,25,28)/t20-,21-/m0/s1
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20n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin L


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50137401
PNG
(CHEMBL171998 | {(S)-1-[(S)-1-Benzyl-2-(biphenyl-4-...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CNc1ccc(cc1)-c1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C35H39N3O3/c1-26(2)22-33(38-35(40)41-25-28-14-8-4-9-15-28)34(39)37-32(23-27-12-6-3-7-13-27)24-36-31-20-18-30(19-21-31)29-16-10-5-11-17-29/h3-21,26,32-33,36H,22-25H2,1-2H3,(H,37,39)(H,38,40)/t32-,33-/m0/s1
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32n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin L


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50137390
PNG
(((R)-3-Methylsulfanyl-1-{3-phenyl-1-[(4-piperidin-...)
Show SMILES CSCC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C34H44N4O3S/c1-42-24-21-32(37-34(40)41-26-28-13-7-3-8-14-28)33(39)36-30(16-15-27-11-5-2-6-12-27)25-35-29-17-19-31(20-18-29)38-22-9-4-10-23-38/h2-3,5-8,11-14,17-20,30,32,35H,4,9-10,15-16,21-26H2,1H3,(H,36,39)(H,37,40)/t30-,32+/m0/s1
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36n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin L


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50137394
PNG
(((R)-2-(3H-Indol-3-yl)-1-{3-phenyl-1-[(4-piperidin...)
Show SMILES O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1)OCc1ccccc1
Show InChI InChI=1S/C40H45N5O3/c46-39(38(26-32-27-42-37-17-9-8-16-36(32)37)44-40(47)48-29-31-14-6-2-7-15-31)43-34(19-18-30-12-4-1-5-13-30)28-41-33-20-22-35(23-21-33)45-24-10-3-11-25-45/h1-2,4-9,12-17,20-23,27,34,38,41-42H,3,10-11,18-19,24-26,28-29H2,(H,43,46)(H,44,47)/t34-,38+/m0/s1
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48n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin K


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50137398
PNG
(((R)-2-(4-Hydroxy-phenyl)-1-{3-phenyl-1-[(4-piperi...)
Show SMILES Oc1ccc(C[C@@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](CCc2ccccc2)CNc2ccc(cc2)N2CCCCC2)cc1
Show InChI InChI=1S/C38H44N4O4/c43-35-22-15-30(16-23-35)26-36(41-38(45)46-28-31-12-6-2-7-13-31)37(44)40-33(17-14-29-10-4-1-5-11-29)27-39-32-18-20-34(21-19-32)42-24-8-3-9-25-42/h1-2,4-7,10-13,15-16,18-23,33,36,39,43H,3,8-9,14,17,24-28H2,(H,40,44)(H,41,45)/t33-,36+/m0/s1
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106n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin B


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50137400
PNG
(((R)-2-Phenyl-1-{3-phenyl-1-[(4-piperidin-1-yl-phe...)
Show SMILES O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1)OCc1ccccc1
Show InChI InChI=1S/C38H44N4O3/c43-37(36(27-31-15-7-2-8-16-31)41-38(44)45-29-32-17-9-3-10-18-32)40-34(20-19-30-13-5-1-6-14-30)28-39-33-21-23-35(24-22-33)42-25-11-4-12-26-42/h1-3,5-10,13-18,21-24,34,36,39H,4,11-12,19-20,25-29H2,(H,40,43)(H,41,44)/t34-,36+/m0/s1
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167n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin B


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50137396
PNG
(CHEMBL423447 | [(S)-1-((S)-1-Benzyl-2-phenylamino-...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CNc1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C29H35N3O3/c1-22(2)18-27(32-29(34)35-21-24-14-8-4-9-15-24)28(33)31-26(19-23-12-6-3-7-13-23)20-30-25-16-10-5-11-17-25/h3-17,22,26-27,30H,18-21H2,1-2H3,(H,31,33)(H,32,34)/t26-,27-/m0/s1
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230n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin L


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50137389
PNG
(((R)-3-Methyl-1-{3-phenyl-1-[(4-piperidin-1-yl-phe...)
Show SMILES CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C35H46N4O3/c1-27(2)24-33(38-35(41)42-26-29-14-8-4-9-15-29)34(40)37-31(17-16-28-12-6-3-7-13-28)25-36-30-18-20-32(21-19-30)39-22-10-5-11-23-39/h3-4,6-9,12-15,18-21,27,31,33,36H,5,10-11,16-17,22-26H2,1-2H3,(H,37,40)(H,38,41)/t31-,33+/m0/s1
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658n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin B


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50137401
PNG
(CHEMBL171998 | {(S)-1-[(S)-1-Benzyl-2-(biphenyl-4-...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CNc1ccc(cc1)-c1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C35H39N3O3/c1-26(2)22-33(38-35(40)41-25-28-14-8-4-9-15-28)34(39)37-32(23-27-12-6-3-7-13-27)24-36-31-20-18-30(19-21-31)29-16-10-5-11-17-29/h3-21,26,32-33,36H,22-25H2,1-2H3,(H,37,39)(H,38,40)/t32-,33-/m0/s1
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706n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin K


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50137396
PNG
(CHEMBL423447 | [(S)-1-((S)-1-Benzyl-2-phenylamino-...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CNc1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C29H35N3O3/c1-22(2)18-27(32-29(34)35-21-24-14-8-4-9-15-24)28(33)31-26(19-23-12-6-3-7-13-23)20-30-25-16-10-5-11-17-25/h3-17,22,26-27,30H,18-21H2,1-2H3,(H,31,33)(H,32,34)/t26-,27-/m0/s1
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1.10E+3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin K


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50137391
PNG
(((R)-1-{3-Phenyl-1-[(4-piperidin-1-yl-phenylamino)...)
Show SMILES C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C32H40N4O3/c1-25(34-32(38)39-24-27-13-7-3-8-14-27)31(37)35-29(16-15-26-11-5-2-6-12-26)23-33-28-17-19-30(20-18-28)36-21-9-4-10-22-36/h2-3,5-8,11-14,17-20,25,29,33H,4,9-10,15-16,21-24H2,1H3,(H,34,38)(H,35,37)/t25-,29+/m1/s1
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2.09E+3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin B


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50137394
PNG
(((R)-2-(3H-Indol-3-yl)-1-{3-phenyl-1-[(4-piperidin...)
Show SMILES O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1)OCc1ccccc1
Show InChI InChI=1S/C40H45N5O3/c46-39(38(26-32-27-42-37-17-9-8-16-36(32)37)44-40(47)48-29-31-14-6-2-7-15-31)43-34(19-18-30-12-4-1-5-13-30)28-41-33-20-22-35(23-21-33)45-24-10-3-11-25-45/h1-2,4-9,12-17,20-23,27,34,38,41-42H,3,10-11,18-19,24-26,28-29H2,(H,43,46)(H,44,47)/t34-,38+/m0/s1
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3.36E+3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin B


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50137391
PNG
(((R)-1-{3-Phenyl-1-[(4-piperidin-1-yl-phenylamino)...)
Show SMILES C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C32H40N4O3/c1-25(34-32(38)39-24-27-13-7-3-8-14-27)31(37)35-29(16-15-26-11-5-2-6-12-26)23-33-28-17-19-30(20-18-28)36-21-9-4-10-22-36/h2-3,5-8,11-14,17-20,25,29,33H,4,9-10,15-16,21-24H2,1H3,(H,34,38)(H,35,37)/t25-,29+/m1/s1
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4.11E+3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin L


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50137386
PNG
(2-{(S)-3-Phenyl-1-[(4-piperidin-1-yl-phenylamino)-...)
Show SMILES O=C(N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1)C1CCCN1C(=O)OCc1ccccc1
Show InChI InChI=1S/C34H42N4O3/c39-33(32-15-10-24-38(32)34(40)41-26-28-13-6-2-7-14-28)36-30(17-16-27-11-4-1-5-12-27)25-35-29-18-20-31(21-19-29)37-22-8-3-9-23-37/h1-2,4-7,11-14,18-21,30,32,35H,3,8-10,15-17,22-26H2,(H,36,39)/t30-,32?/m0/s1
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7.84E+3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin L


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50137387
PNG
(((R)-3-Phenyl-1-{3-phenyl-1-[(4-piperidin-1-yl-phe...)
Show SMILES O=C(N[C@H](CCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1)OCc1ccccc1
Show InChI InChI=1S/C39H46N4O3/c44-38(37(26-20-32-15-7-2-8-16-32)42-39(45)46-30-33-17-9-3-10-18-33)41-35(21-19-31-13-5-1-6-14-31)29-40-34-22-24-36(25-23-34)43-27-11-4-12-28-43/h1-3,5-10,13-18,22-25,35,37,40H,4,11-12,19-21,26-30H2,(H,41,44)(H,42,45)/t35-,37+/m0/s1
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9.66E+3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin B


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50137386
PNG
(2-{(S)-3-Phenyl-1-[(4-piperidin-1-yl-phenylamino)-...)
Show SMILES O=C(N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1)C1CCCN1C(=O)OCc1ccccc1
Show InChI InChI=1S/C34H42N4O3/c39-33(32-15-10-24-38(32)34(40)41-26-28-13-6-2-7-14-28)36-30(17-16-27-11-4-1-5-12-27)25-35-29-18-20-31(21-19-29)37-22-8-3-9-23-37/h1-2,4-7,11-14,18-21,30,32,35H,3,8-10,15-17,22-26H2,(H,36,39)/t30-,32?/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin B


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50137399
PNG
(({3-Phenyl-1-[(4-piperidin-1-yl-phenylamino)-methy...)
Show SMILES O=C(CNC(=O)OCc1ccccc1)N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C31H38N4O3/c36-30(23-33-31(37)38-24-26-12-6-2-7-13-26)34-28(15-14-25-10-4-1-5-11-25)22-32-27-16-18-29(19-17-27)35-20-8-3-9-21-35/h1-2,4-7,10-13,16-19,28,32H,3,8-9,14-15,20-24H2,(H,33,37)(H,34,36)/t28-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin K


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50137399
PNG
(({3-Phenyl-1-[(4-piperidin-1-yl-phenylamino)-methy...)
Show SMILES O=C(CNC(=O)OCc1ccccc1)N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C31H38N4O3/c36-30(23-33-31(37)38-24-26-12-6-2-7-13-26)34-28(15-14-25-10-4-1-5-11-25)22-32-27-16-18-29(19-17-27)35-20-8-3-9-21-35/h1-2,4-7,10-13,16-19,28,32H,3,8-9,14-15,20-24H2,(H,33,37)(H,34,36)/t28-/m0/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin L


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50137399
PNG
(({3-Phenyl-1-[(4-piperidin-1-yl-phenylamino)-methy...)
Show SMILES O=C(CNC(=O)OCc1ccccc1)N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C31H38N4O3/c36-30(23-33-31(37)38-24-26-12-6-2-7-13-26)34-28(15-14-25-10-4-1-5-11-25)22-32-27-16-18-29(19-17-27)35-20-8-3-9-21-35/h1-2,4-7,10-13,16-19,28,32H,3,8-9,14-15,20-24H2,(H,33,37)(H,34,36)/t28-/m0/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin B


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50182303
PNG
(6-(3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypro...)
Show SMILES OC(c1cc(F)cc(Sc2ccc3oc(=O)cc(-c4ccc(F)cc4)c3c2)c1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C24H12F8O3S/c25-14-3-1-12(2-4-14)18-11-21(33)35-20-6-5-16(10-19(18)20)36-17-8-13(7-15(26)9-17)22(34,23(27,28)29)24(30,31)32/h1-11,34H
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n/an/a 0.5n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of LTB4 production in calcium ionophore A-23187-stimulated human polymorphonuclear leukocyte


Bioorg Med Chem Lett 16: 2528-31 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.085
BindingDB Entry DOI: 10.7270/Q2NV9HVZ
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50182306
PNG
(7-(3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypro...)
Show SMILES OC(c1cc(F)cc(Sc2ccc3c(cc(=O)oc3c2)-c2ccccc2)c1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C24H13F7O3S/c25-15-8-14(22(33,23(26,27)28)24(29,30)31)9-17(10-15)35-16-6-7-18-19(13-4-2-1-3-5-13)12-21(32)34-20(18)11-16/h1-12,33H
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n/an/a 0.5n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of LTB4 production in calcium ionophore A-23187-stimulated human polymorphonuclear leukocyte


Bioorg Med Chem Lett 16: 2528-31 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.085
BindingDB Entry DOI: 10.7270/Q2NV9HVZ
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50182308
PNG
(7-(3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypro...)
Show SMILES OC(c1cc(F)cc(Sc2ccc3c(cc(=O)oc3c2)-c2ccoc2)c1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C22H11F7O4S/c23-13-5-12(20(31,21(24,25)26)22(27,28)29)6-15(7-13)34-14-1-2-16-17(11-3-4-32-10-11)9-19(30)33-18(16)8-14/h1-10,31H
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n/an/a 0.800n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of LTB4 production in calcium ionophore A-23187-stimulated human polymorphonuclear leukocyte


Bioorg Med Chem Lett 16: 2528-31 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.085
BindingDB Entry DOI: 10.7270/Q2NV9HVZ
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50182304
PNG
(7-((3-fluoro-5-(3-hydroxypentan-3-yl)phenoxy)methy...)
Show SMILES CCC(O)(CC)c1cc(F)cc(OCc2ccc3c(cc(=O)oc3c2)-c2ccoc2)c1
Show InChI InChI=1S/C25H23FO5/c1-3-25(28,4-2)18-10-19(26)12-20(11-18)30-14-16-5-6-21-22(17-7-8-29-15-17)13-24(27)31-23(21)9-16/h5-13,15,28H,3-4,14H2,1-2H3
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n/an/a 0.900n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of LTB4 production in calcium ionophore A-23187-stimulated human polymorphonuclear leukocyte


Bioorg Med Chem Lett 16: 2528-31 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.085
BindingDB Entry DOI: 10.7270/Q2NV9HVZ
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM50029559
PNG
(2-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-(qui...)
Show SMILES CC(C)(C)Sc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12
Show InChI InChI=1S/C34H35ClN2O3S/c1-33(2,3)41-31-27-18-26(40-21-25-15-12-23-8-6-7-9-28(23)36-25)16-17-29(27)37(20-22-10-13-24(35)14-11-22)30(31)19-34(4,5)32(38)39/h6-18H,19-21H2,1-5H3,(H,38,39)
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n/an/a 1.60n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [125I]L-691831 from FLAP


Bioorg Med Chem Lett 18: 2023-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.105
BindingDB Entry DOI: 10.7270/Q2CV4JKD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50182302
PNG
(7-((3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypr...)
Show SMILES OC(c1cc(F)cc(OCc2ccc3c(cc(=O)oc3c2)-c2ccc(F)cc2)c1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C25H14F8O4/c26-16-4-2-14(3-5-16)20-11-22(34)37-21-7-13(1-6-19(20)21)12-36-18-9-15(8-17(27)10-18)23(35,24(28,29)30)25(31,32)33/h1-11,35H,12H2
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n/an/a 1.90n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of LTB4 production in calcium ionophore A-23187-stimulated human polymorphonuclear leukocyte


Bioorg Med Chem Lett 16: 2528-31 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.085
BindingDB Entry DOI: 10.7270/Q2NV9HVZ
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM50080233
PNG
(3-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-(6-f...)
Show SMILES CC(C)(C)Sc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4cc(F)ccc4n3)cc12
Show InChI InChI=1S/C34H34ClFN2O3S/c1-33(2,3)42-31-27-17-26(41-20-25-12-8-22-16-24(36)11-14-28(22)37-25)13-15-29(27)38(19-21-6-9-23(35)10-7-21)30(31)18-34(4,5)32(39)40/h6-17H,18-20H2,1-5H3,(H,39,40)
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Merck Frosst Center for Therapeutic Research

Curated by ChEMBL


Assay Description
Measuring the affinity of leukotriene synthesis inhibitor for 5-lipoxygenase activating protein by using [125I]-L-691,831 as radioligand.


Bioorg Med Chem Lett 9: 2391-6 (1999)


BindingDB Entry DOI: 10.7270/Q26T0KTJ
More data for this
Ligand-Target Pair
COX-2


(RAT)
BDBM50289087
PNG
(4-[1-(4-Bromo-benzyl)-5-methoxy-2-methyl-1H-indol-...)
Show SMILES COc1ccc2n(Cc3ccc(Br)cc3)c(C)c(CC(C)CC(O)=O)c2c1
Show InChI InChI=1S/C22H24BrNO3/c1-14(11-22(25)26)10-19-15(2)24(13-16-4-6-17(23)7-5-16)21-9-8-18(27-3)12-20(19)21/h4-9,12,14H,10-11,13H2,1-3H3,(H,25,26)
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n/an/a 2n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 2


Bioorg Med Chem Lett 6: 725-730 (1996)


Article DOI: 10.1016/0960-894X(96)00100-X
BindingDB Entry DOI: 10.7270/Q25B02GQ
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM50080243
PNG
(3-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-([1,...)
Show SMILES CC(C)(C)Sc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4cnccc4n3)cc12
Show InChI InChI=1S/C33H34ClN3O3S/c1-32(2,3)41-30-26-16-25(40-20-24-11-8-22-18-35-15-14-27(22)36-24)12-13-28(26)37(19-21-6-9-23(34)10-7-21)29(30)17-33(4,5)31(38)39/h6-16,18H,17,19-20H2,1-5H3,(H,38,39)
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Merck Frosst Center for Therapeutic Research

Curated by ChEMBL


Assay Description
Measuring the affinity of leukotriene synthesis inhibitor for 5-lipoxygenase activating protein by using [125I]-L-691,831 as radioligand.


Bioorg Med Chem Lett 9: 2391-6 (1999)


BindingDB Entry DOI: 10.7270/Q26T0KTJ
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM50029559
PNG
(2-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-(qui...)
Show SMILES CC(C)(C)Sc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12
Show InChI InChI=1S/C34H35ClN2O3S/c1-33(2,3)41-31-27-18-26(40-21-25-15-12-23-8-6-7-9-28(23)36-25)16-17-29(27)37(20-22-10-13-24(35)14-11-22)30(31)19-34(4,5)32(38)39/h6-18H,19-21H2,1-5H3,(H,38,39)
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Merck Frosst Center for Therapeutic Research

Curated by ChEMBL


Assay Description
Measuring the affinity of leukotriene synthesis inhibitor for 5-lipoxygenase activating protein by using [125I]-L-691,831 as radioligand.


Bioorg Med Chem Lett 9: 2391-6 (1999)


BindingDB Entry DOI: 10.7270/Q26T0KTJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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