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Compile Data Set for Download or QSAR

Found 964 hits with Last Name = 'kerns' and Initial = 'jk'   
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 S


(Homo sapiens (Human))
BDBM50349203
PNG
(CHEMBL1807698)
Show SMILES CC1CCC(C[C@H](NC(=O)c2ccco2)C(=O)N[C@H]2CC[C@@H](C)N(CC2=O)S(=O)(=O)c2ccccn2)CC1 |r,wU:6.6,wD:21.22,18.18,(28.97,-10.04,;27.63,-10.81,;27.63,-12.35,;26.31,-13.13,;24.98,-12.36,;23.65,-13.13,;23.65,-14.69,;22.31,-15.43,;20.99,-14.64,;21.01,-13.11,;19.65,-15.4,;18.26,-14.75,;17.2,-15.88,;17.95,-17.22,;19.46,-16.92,;24.98,-15.47,;24.96,-17.01,;26.33,-14.72,;27.64,-15.51,;27.51,-17.06,;28.62,-18.12,;30.15,-17.9,;31,-19.19,;30.94,-16.59,;30.39,-15.15,;28.92,-14.67,;28.91,-13.13,;32.47,-16.72,;33.12,-18.11,;31.95,-18.17,;33.36,-15.46,;32.7,-14.06,;33.57,-12.8,;35.12,-12.92,;35.77,-14.33,;34.89,-15.59,;24.96,-10.82,;26.3,-10.04,)|
Show InChI InChI=1S/C27H36N4O6S/c1-18-8-11-20(12-9-18)16-22(30-27(34)24-6-5-15-37-24)26(33)29-21-13-10-19(2)31(17-23(21)32)38(35,36)25-7-3-4-14-28-25/h3-7,14-15,18-22H,8-13,16-17H2,1-2H3,(H,29,33)(H,30,34)/t18?,19-,20?,21+,22+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay


Bioorg Med Chem Lett 21: 4409-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.045
BindingDB Entry DOI: 10.7270/Q2TT4R90
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50349197
PNG
(CHEMBL1807647)
Show SMILES C[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C26H34N4O6S/c1-18-12-13-20(22(31)17-30(18)37(34,35)24-11-5-6-14-27-24)28-25(32)21(16-19-8-3-2-4-9-19)29-26(33)23-10-7-15-36-23/h5-7,10-11,14-15,18-21H,2-4,8-9,12-13,16-17H2,1H3,(H,28,32)(H,29,33)/t18-,20+,21+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay


Bioorg Med Chem Lett 21: 4409-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.045
BindingDB Entry DOI: 10.7270/Q2TT4R90
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50349198
PNG
(CHEMBL1807649)
Show SMILES CC(C)C[C@H](NC(=O)c1ccco1)C(=O)N[C@H]1CC[C@@H](C)N(CC1=O)S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C23H30N4O6S/c1-15(2)13-18(26-23(30)20-7-6-12-33-20)22(29)25-17-10-9-16(3)27(14-19(17)28)34(31,32)21-8-4-5-11-24-21/h4-8,11-12,15-18H,9-10,13-14H2,1-3H3,(H,25,29)(H,26,30)/t16-,17+,18+/m1/s1
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n/an/a 0.530n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin L using Z-LR-AMC as substrate by fluorescence assay


Bioorg Med Chem Lett 21: 4409-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.045
BindingDB Entry DOI: 10.7270/Q2TT4R90
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50349205
PNG
(CHEMBL1807700)
Show SMILES C[C@@H]1CC[C@H](NC(=O)[C@H](CCC2CCCC2)NC(=O)N2CCOCC2)C(=O)CN1S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C26H39N5O6S/c1-19-9-11-21(23(32)18-31(19)38(35,36)24-8-4-5-13-27-24)28-25(33)22(12-10-20-6-2-3-7-20)29-26(34)30-14-16-37-17-15-30/h4-5,8,13,19-22H,2-3,6-7,9-12,14-18H2,1H3,(H,28,33)(H,29,34)/t19-,21+,22+/m1/s1
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n/an/a 0.580n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay


Bioorg Med Chem Lett 21: 4409-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.045
BindingDB Entry DOI: 10.7270/Q2TT4R90
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50349196
PNG
(CHEMBL1807646)
Show SMILES C[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C25H32N4O6S/c1-17-11-12-19(21(30)16-29(17)36(33,34)23-10-4-5-13-26-23)27-24(31)20(15-18-7-2-3-8-18)28-25(32)22-9-6-14-35-22/h4-6,9-10,13-14,17-20H,2-3,7-8,11-12,15-16H2,1H3,(H,27,31)(H,28,32)/t17-,19+,20+/m1/s1
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n/an/a 0.760n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay


Bioorg Med Chem Lett 21: 4409-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.045
BindingDB Entry DOI: 10.7270/Q2TT4R90
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50349198
PNG
(CHEMBL1807649)
Show SMILES CC(C)C[C@H](NC(=O)c1ccco1)C(=O)N[C@H]1CC[C@@H](C)N(CC1=O)S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C23H30N4O6S/c1-15(2)13-18(26-23(30)20-7-6-12-33-20)22(29)25-17-10-9-16(3)27(14-19(17)28)34(31,32)21-8-4-5-11-24-21/h4-8,11-12,15-18H,9-10,13-14H2,1-3H3,(H,25,29)(H,26,30)/t16-,17+,18+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K using z-LR-AFC as substrate by fluorescence assay


Bioorg Med Chem Lett 21: 4409-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.045
BindingDB Entry DOI: 10.7270/Q2TT4R90
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50349203
PNG
(CHEMBL1807698)
Show SMILES CC1CCC(C[C@H](NC(=O)c2ccco2)C(=O)N[C@H]2CC[C@@H](C)N(CC2=O)S(=O)(=O)c2ccccn2)CC1 |r,wU:6.6,wD:21.22,18.18,(28.97,-10.04,;27.63,-10.81,;27.63,-12.35,;26.31,-13.13,;24.98,-12.36,;23.65,-13.13,;23.65,-14.69,;22.31,-15.43,;20.99,-14.64,;21.01,-13.11,;19.65,-15.4,;18.26,-14.75,;17.2,-15.88,;17.95,-17.22,;19.46,-16.92,;24.98,-15.47,;24.96,-17.01,;26.33,-14.72,;27.64,-15.51,;27.51,-17.06,;28.62,-18.12,;30.15,-17.9,;31,-19.19,;30.94,-16.59,;30.39,-15.15,;28.92,-14.67,;28.91,-13.13,;32.47,-16.72,;33.12,-18.11,;31.95,-18.17,;33.36,-15.46,;32.7,-14.06,;33.57,-12.8,;35.12,-12.92,;35.77,-14.33,;34.89,-15.59,;24.96,-10.82,;26.3,-10.04,)|
Show InChI InChI=1S/C27H36N4O6S/c1-18-8-11-20(12-9-18)16-22(30-27(34)24-6-5-15-37-24)26(33)29-21-13-10-19(2)31(17-23(21)32)38(35,36)25-7-3-4-14-28-25/h3-7,14-15,18-22H,8-13,16-17H2,1-2H3,(H,29,33)(H,30,34)/t18?,19-,20?,21+,22+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin L using Z-LR-AMC as substrate by fluorescence assay


Bioorg Med Chem Lett 21: 4409-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.045
BindingDB Entry DOI: 10.7270/Q2TT4R90
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50349204
PNG
(CHEMBL1807699)
Show SMILES C[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCC(C)(C)CC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C28H38N4O6S/c1-19-9-10-21(23(33)18-32(19)39(36,37)25-8-4-5-15-29-25)30-26(34)22(31-27(35)24-7-6-16-38-24)17-20-11-13-28(2,3)14-12-20/h4-8,15-16,19-22H,9-14,17-18H2,1-3H3,(H,30,34)(H,31,35)/t19-,21+,22+/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay


Bioorg Med Chem Lett 21: 4409-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.045
BindingDB Entry DOI: 10.7270/Q2TT4R90
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50349197
PNG
(CHEMBL1807647)
Show SMILES C[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C26H34N4O6S/c1-18-12-13-20(22(31)17-30(18)37(34,35)24-11-5-6-14-27-24)28-25(32)21(16-19-8-3-2-4-9-19)29-26(33)23-10-7-15-36-23/h5-7,10-11,14-15,18-21H,2-4,8-9,12-13,16-17H2,1H3,(H,28,32)(H,29,33)/t18-,20+,21+/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin L using Z-LR-AMC as substrate by fluorescence assay


Bioorg Med Chem Lett 21: 4409-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.045
BindingDB Entry DOI: 10.7270/Q2TT4R90
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50349199
PNG
(CHEMBL1807650)
Show SMILES C[C@@H]1CC[C@H](NC(=O)[C@H](CC(C)(C)C)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C24H32N4O6S/c1-16-10-11-17(19(29)15-28(16)35(32,33)21-9-5-6-12-25-21)26-22(30)18(14-24(2,3)4)27-23(31)20-8-7-13-34-20/h5-9,12-13,16-18H,10-11,14-15H2,1-4H3,(H,26,30)(H,27,31)/t16-,17+,18+/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay


Bioorg Med Chem Lett 21: 4409-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.045
BindingDB Entry DOI: 10.7270/Q2TT4R90
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50349206
PNG
(CHEMBL1807702)
Show SMILES C[C@@H]1CC[C@H](NC(=O)[C@H](CC23CCC(CC2)C3(C)C)NC(=O)N2CCOCC2)C(=O)CN1S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C29H43N5O6S/c1-20-7-8-22(24(35)19-34(20)41(38,39)25-6-4-5-13-30-25)31-26(36)23(32-27(37)33-14-16-40-17-15-33)18-29-11-9-21(10-12-29)28(29,2)3/h4-6,13,20-23H,7-12,14-19H2,1-3H3,(H,31,36)(H,32,37)/t20-,21?,22+,23+,29?/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay


Bioorg Med Chem Lett 21: 4409-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.045
BindingDB Entry DOI: 10.7270/Q2TT4R90
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50349207
PNG
(CHEMBL1807703)
Show SMILES C[C@@H]1CC[C@H](NC(=O)[C@H](CC2(C)CCCCC2)NC(=O)c2ccco2)C(=O)CN1C(=O)c1ccccn1 |r|
Show InChI InChI=1S/C28H36N4O5/c1-19-11-12-20(23(33)18-32(19)27(36)21-9-4-7-15-29-21)30-25(34)22(17-28(2)13-5-3-6-14-28)31-26(35)24-10-8-16-37-24/h4,7-10,15-16,19-20,22H,3,5-6,11-14,17-18H2,1-2H3,(H,30,34)(H,31,35)/t19-,20+,22+/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay


Bioorg Med Chem Lett 21: 4409-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.045
BindingDB Entry DOI: 10.7270/Q2TT4R90
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50349202
PNG
(CHEMBL1807697)
Show SMILES C[C@@H]1CC[C@H](NC(=O)[C@H](CCC2CCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C26H34N4O6S/c1-18-11-13-20(22(31)17-30(18)37(34,35)24-10-4-5-15-27-24)28-25(32)21(14-12-19-7-2-3-8-19)29-26(33)23-9-6-16-36-23/h4-6,9-10,15-16,18-21H,2-3,7-8,11-14,17H2,1H3,(H,28,32)(H,29,33)/t18-,20+,21+/m1/s1
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n/an/a 1.90n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay


Bioorg Med Chem Lett 21: 4409-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.045
BindingDB Entry DOI: 10.7270/Q2TT4R90
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50349198
PNG
(CHEMBL1807649)
Show SMILES CC(C)C[C@H](NC(=O)c1ccco1)C(=O)N[C@H]1CC[C@@H](C)N(CC1=O)S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C23H30N4O6S/c1-15(2)13-18(26-23(30)20-7-6-12-33-20)22(29)25-17-10-9-16(3)27(14-19(17)28)34(31,32)21-8-4-5-11-24-21/h4-8,11-12,15-18H,9-10,13-14H2,1-3H3,(H,25,29)(H,26,30)/t16-,17+,18+/m1/s1
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n/an/a 2.90n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay


Bioorg Med Chem Lett 21: 4409-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.045
BindingDB Entry DOI: 10.7270/Q2TT4R90
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50349195
PNG
(CHEMBL1807645)
Show SMILES C[C@@H]1CC[C@H](NC(=O)[C@H](CC2=CCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1 |r,t:10|
Show InChI InChI=1S/C25H30N4O6S/c1-17-11-12-19(21(30)16-29(17)36(33,34)23-10-4-5-13-26-23)27-24(31)20(15-18-7-2-3-8-18)28-25(32)22-9-6-14-35-22/h4-7,9-10,13-14,17,19-20H,2-3,8,11-12,15-16H2,1H3,(H,27,31)(H,28,32)/t17-,19+,20+/m1/s1
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n/an/a 3.80n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin L using Z-LR-AMC as substrate by fluorescence assay


Bioorg Med Chem Lett 21: 4409-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.045
BindingDB Entry DOI: 10.7270/Q2TT4R90
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50349199
PNG
(CHEMBL1807650)
Show SMILES C[C@@H]1CC[C@H](NC(=O)[C@H](CC(C)(C)C)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C24H32N4O6S/c1-16-10-11-17(19(29)15-28(16)35(32,33)21-9-5-6-12-25-21)26-22(30)18(14-24(2,3)4)27-23(31)20-8-7-13-34-20/h5-9,12-13,16-18H,10-11,14-15H2,1-4H3,(H,26,30)(H,27,31)/t16-,17+,18+/m1/s1
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n/an/a 4.70n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K using z-LR-AFC as substrate by fluorescence assay


Bioorg Med Chem Lett 21: 4409-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.045
BindingDB Entry DOI: 10.7270/Q2TT4R90
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50349196
PNG
(CHEMBL1807646)
Show SMILES C[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C25H32N4O6S/c1-17-11-12-19(21(30)16-29(17)36(33,34)23-10-4-5-13-26-23)27-24(31)20(15-18-7-2-3-8-18)28-25(32)22-9-6-14-35-22/h4-6,9-10,13-14,17-20H,2-3,7-8,11-12,15-16H2,1H3,(H,27,31)(H,28,32)/t17-,19+,20+/m1/s1
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n/an/a 4.80n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin L using Z-LR-AMC as substrate by fluorescence assay


Bioorg Med Chem Lett 21: 4409-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.045
BindingDB Entry DOI: 10.7270/Q2TT4R90
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50349195
PNG
(CHEMBL1807645)
Show SMILES C[C@@H]1CC[C@H](NC(=O)[C@H](CC2=CCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1 |r,t:10|
Show InChI InChI=1S/C25H30N4O6S/c1-17-11-12-19(21(30)16-29(17)36(33,34)23-10-4-5-13-26-23)27-24(31)20(15-18-7-2-3-8-18)28-25(32)22-9-6-14-35-22/h4-7,9-10,13-14,17,19-20H,2-3,8,11-12,15-16H2,1H3,(H,27,31)(H,28,32)/t17-,19+,20+/m1/s1
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n/an/a 4.90n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay


Bioorg Med Chem Lett 21: 4409-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.045
BindingDB Entry DOI: 10.7270/Q2TT4R90
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50418169
PNG
(CHEMBL1761516)
Show SMILES CCc1ccc(cc1)-c1cc(C(N)=O)c(NC(N)=O)s1
Show InChI InChI=1S/C14H15N3O2S/c1-2-8-3-5-9(6-4-8)11-7-10(12(15)18)13(20-11)17-14(16)19/h3-7H,2H2,1H3,(H2,15,18)(H3,16,17,19)
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n/an/a 7.94n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of IKK-beta


Bioorg Med Chem Lett 21: 2255-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.107
BindingDB Entry DOI: 10.7270/Q2GF0VS3
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50098576
PNG
(5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2cc(OCCN3CCOCC3)ccc2o1)C(=O)N[C@H]1CCCN(CC1=O)C(=O)Cc1cccc(c1)-c1ccccn1
Show InChI InChI=1S/C40H47N5O7/c1-27(2)21-34(43-40(49)37-25-30-24-31(11-12-36(30)52-37)51-20-17-44-15-18-50-19-16-44)39(48)42-33-10-6-14-45(26-35(33)46)38(47)23-28-7-5-8-29(22-28)32-9-3-4-13-41-32/h3-5,7-9,11-13,22,24-25,27,33-34H,6,10,14-21,23,26H2,1-2H3,(H,42,48)(H,43,49)/t33-,34-/m0/s1
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n/an/a 8.30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay


Bioorg Med Chem Lett 21: 4409-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.045
BindingDB Entry DOI: 10.7270/Q2TT4R90
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50349195
PNG
(CHEMBL1807645)
Show SMILES C[C@@H]1CC[C@H](NC(=O)[C@H](CC2=CCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1 |r,t:10|
Show InChI InChI=1S/C25H30N4O6S/c1-17-11-12-19(21(30)16-29(17)36(33,34)23-10-4-5-13-26-23)27-24(31)20(15-18-7-2-3-8-18)28-25(32)22-9-6-14-35-22/h4-7,9-10,13-14,17,19-20H,2-3,8,11-12,15-16H2,1H3,(H,27,31)(H,28,32)/t17-,19+,20+/m1/s1
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n/an/a 9n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K using z-LR-AFC as substrate by fluorescence assay


Bioorg Med Chem Lett 21: 4409-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.045
BindingDB Entry DOI: 10.7270/Q2TT4R90
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304740
PNG
(3-(1,4-dimethyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-...)
Show SMILES CCN1CCN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc3n(C)nnc3c2C)S(=O)(=O)c2cccnc12
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n/an/a<10n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent




US Patent US10144731 (2018)


BindingDB Entry DOI: 10.7270/Q25X2C17
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304738
PNG
(3-(3-((4-ethyl-1,1-dioxido-3,4-dihydro-2H-pyrido[2...)
Show SMILES CCC1CN(Cc2cc(ccc2C)C(CC(O)=O)c2cc(OC)c3n(C)nnc3c2)S(=O)(=O)c2cccnc2O1
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GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent




US Patent US10144731 (2018)


BindingDB Entry DOI: 10.7270/Q25X2C17
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304737
PNG
(3-(3-((4-ethyl-1,1-dioxido-3,4-dihydro-2H-benzo[b]...)
Show SMILES CCC1CN(Cc2cc(ccc2C)C(CC(O)=O)c2cc(OC)c3n(C)nnc3c2)S(=O)(=O)c2ccccc2O1
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GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent




US Patent US10144731 (2018)


BindingDB Entry DOI: 10.7270/Q25X2C17
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304736
PNG
(3-(1,4-dimethyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-...)
Show SMILES CCC1CN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc3n(C)nnc3c2C)S(=O)(=O)c2cccnc2O1
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GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent




US Patent US10144731 (2018)


BindingDB Entry DOI: 10.7270/Q25X2C17
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304734
PNG
((R)-3-(1,4-dimethyl-1H-benzo[d][1,2,3]triazol-5-yl...)
Show SMILES C[C@@H]1CN(Cc2cc(ccc2C)[C@@H](CC(O)=O)c2ccc3n(C)nnc3c2C)S(=O)(=O)c2ccccc2O1 |r|
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n/an/a<10n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent




US Patent US10144731 (2018)


BindingDB Entry DOI: 10.7270/Q25X2C17
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304732
PNG
(3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-...)
Show SMILES COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1ccc(C)c(CN2C[C@@H](C)Oc3ncccc3S2(=O)=O)c1 |r|
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n/an/a<10n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent




US Patent US10144731 (2018)


BindingDB Entry DOI: 10.7270/Q25X2C17
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304730
PNG
(3-(1,4-dimethyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-...)
Show SMILES CCN1CCN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc3n(C)nnc3c2C)S(=O)(=O)c2ccccc12
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GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent




US Patent US10144731 (2018)


BindingDB Entry DOI: 10.7270/Q25X2C17
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304755
PNG
(3-(3-(((R)-4-ethyl-1,1-dioxido-3,4-dihydro-2H-pyri...)
Show SMILES CC[C@@H]1CN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc3n(CC)nnc3c2C)S(=O)(=O)c2cccnc2O1 |r|
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n/an/a<10n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent




US Patent US10144731 (2018)


BindingDB Entry DOI: 10.7270/Q25X2C17
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304887
PNG
(3-(3-(((R)-4-ethyl-1,1-dioxido-3,4-dihydro-2H-benz...)
Show SMILES CC[C@@H]1CN(Cc2cc(ccc2C)C(CCc2cn(CC)nn2)C(C)C(O)=O)S(=O)(=O)c2ccccc2O1 |r,w:14.14,23.25|
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n/an/a<10n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent




US Patent US10144731 (2018)


BindingDB Entry DOI: 10.7270/Q25X2C17
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304727
PNG
(3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-...)
Show SMILES COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1 |r|
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GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent




US Patent US10144731 (2018)


BindingDB Entry DOI: 10.7270/Q25X2C17
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304725
PNG
(3-(1,4-dimethyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-...)
Show SMILES C[C@@H]1CN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc3n(C)nnc3c2C)S(=O)(=O)c2ccccc2O1 |r|
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GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent




US Patent US10144731 (2018)


BindingDB Entry DOI: 10.7270/Q25X2C17
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50349208
PNG
(CHEMBL1807704)
Show SMILES CC(C)C[C@H](NC(=O)c1ccco1)C(=O)N[C@H]1CC[C@@H](C)N(CC1=O)C(=O)c1ccccn1 |r|
Show InChI InChI=1S/C24H30N4O5/c1-15(2)13-19(27-23(31)21-8-6-12-33-21)22(30)26-17-10-9-16(3)28(14-20(17)29)24(32)18-7-4-5-11-25-18/h4-8,11-12,15-17,19H,9-10,13-14H2,1-3H3,(H,26,30)(H,27,31)/t16-,17+,19+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin L using Z-LR-AMC as substrate by fluorescence assay


Bioorg Med Chem Lett 21: 4409-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.045
BindingDB Entry DOI: 10.7270/Q2TT4R90
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50349208
PNG
(CHEMBL1807704)
Show SMILES CC(C)C[C@H](NC(=O)c1ccco1)C(=O)N[C@H]1CC[C@@H](C)N(CC1=O)C(=O)c1ccccn1 |r|
Show InChI InChI=1S/C24H30N4O5/c1-15(2)13-19(27-23(31)21-8-6-12-33-21)22(30)26-17-10-9-16(3)28(14-20(17)29)24(32)18-7-4-5-11-25-18/h4-8,11-12,15-17,19H,9-10,13-14H2,1-3H3,(H,26,30)(H,27,31)/t16-,17+,19+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K using z-LR-AFC as substrate by fluorescence assay


Bioorg Med Chem Lett 21: 4409-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.045
BindingDB Entry DOI: 10.7270/Q2TT4R90
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50349202
PNG
(CHEMBL1807697)
Show SMILES C[C@@H]1CC[C@H](NC(=O)[C@H](CCC2CCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C26H34N4O6S/c1-18-11-13-20(22(31)17-30(18)37(34,35)24-10-4-5-15-27-24)28-25(32)21(14-12-19-7-2-3-8-19)29-26(33)23-9-6-16-36-23/h4-6,9-10,15-16,18-21H,2-3,7-8,11-14,17H2,1H3,(H,28,32)(H,29,33)/t18-,20+,21+/m1/s1
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n/an/a 10.7n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin L using Z-LR-AMC as substrate by fluorescence assay


Bioorg Med Chem Lett 21: 4409-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.045
BindingDB Entry DOI: 10.7270/Q2TT4R90
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50349205
PNG
(CHEMBL1807700)
Show SMILES C[C@@H]1CC[C@H](NC(=O)[C@H](CCC2CCCC2)NC(=O)N2CCOCC2)C(=O)CN1S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C26H39N5O6S/c1-19-9-11-21(23(32)18-31(19)38(35,36)24-8-4-5-13-27-24)28-25(33)22(12-10-20-6-2-3-7-20)29-26(34)30-14-16-37-17-15-30/h4-5,8,13,19-22H,2-3,6-7,9-12,14-18H2,1H3,(H,28,33)(H,29,34)/t19-,21+,22+/m1/s1
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n/an/a 10.8n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin L using Z-LR-AMC as substrate by fluorescence assay


Bioorg Med Chem Lett 21: 4409-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.045
BindingDB Entry DOI: 10.7270/Q2TT4R90
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50349210
PNG
(CHEMBL1807651)
Show SMILES C[C@@H]1CC[C@H](NC(=O)[C@H](CC2(C)CCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C26H34N4O6S/c1-18-10-11-19(21(31)17-30(18)37(34,35)23-9-3-6-14-27-23)28-24(32)20(16-26(2)12-4-5-13-26)29-25(33)22-8-7-15-36-22/h3,6-9,14-15,18-20H,4-5,10-13,16-17H2,1-2H3,(H,28,32)(H,29,33)/t18-,19+,20+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K using z-LR-AFC as substrate by fluorescence assay


Bioorg Med Chem Lett 21: 4409-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.045
BindingDB Entry DOI: 10.7270/Q2TT4R90
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50349199
PNG
(CHEMBL1807650)
Show SMILES C[C@@H]1CC[C@H](NC(=O)[C@H](CC(C)(C)C)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C24H32N4O6S/c1-16-10-11-17(19(29)15-28(16)35(32,33)21-9-5-6-12-25-21)26-22(30)18(14-24(2,3)4)27-23(31)20-8-7-13-34-20/h5-9,12-13,16-18H,10-11,14-15H2,1-4H3,(H,26,30)(H,27,31)/t16-,17+,18+/m1/s1
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n/an/a 11.5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin L using Z-LR-AMC as substrate by fluorescence assay


Bioorg Med Chem Lett 21: 4409-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.045
BindingDB Entry DOI: 10.7270/Q2TT4R90
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50418165
PNG
(CHEMBL1761512)
Show SMILES CCCS(=O)(=O)N1CCC(CC1)c1c[nH]c2c(cc(cc12)-c1ccccc1)C(N)=O
Show InChI InChI=1S/C23H27N3O3S/c1-2-12-30(28,29)26-10-8-17(9-11-26)21-15-25-22-19(21)13-18(14-20(22)23(24)27)16-6-4-3-5-7-16/h3-7,13-15,17,25H,2,8-12H2,1H3,(H2,24,27)
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n/an/a 12.6n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of IKK-beta


Bioorg Med Chem Lett 21: 2255-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.107
BindingDB Entry DOI: 10.7270/Q2GF0VS3
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50418166
PNG
(CHEMBL1761513)
Show SMILES CC(C)S(=O)(=O)N1CCC(CC1)c1c[nH]c2c(cc(cc12)-c1ccccc1)C(N)=O
Show InChI InChI=1S/C23H27N3O3S/c1-15(2)30(28,29)26-10-8-17(9-11-26)21-14-25-22-19(21)12-18(13-20(22)23(24)27)16-6-4-3-5-7-16/h3-7,12-15,17,25H,8-11H2,1-2H3,(H2,24,27)
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n/an/a 19.9n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of IKK-beta


Bioorg Med Chem Lett 21: 2255-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.107
BindingDB Entry DOI: 10.7270/Q2GF0VS3
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50230828
PNG
(5-(4-fluorophenyl)-2-ureidothiophene-3-carboxamide...)
Show SMILES NC(=O)Nc1sc(cc1C(N)=O)-c1ccc(F)cc1
Show InChI InChI=1S/C12H10FN3O2S/c13-7-3-1-6(2-4-7)9-5-8(10(14)17)11(19-9)16-12(15)18/h1-5H,(H2,14,17)(H3,15,16,18)
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n/an/a 19.9n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of IKK-beta


Bioorg Med Chem Lett 21: 2255-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.107
BindingDB Entry DOI: 10.7270/Q2GF0VS3
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50423246
PNG
(CHEMBL245568 | SB-649701)
Show SMILES COc1ccc2nccc([C@@H]3CN(C4CCN(Cc5cc6ccccc6[nH]5)CC4)C(=O)O3)c2c1
Show InChI InChI=1S/C27H28N4O3/c1-33-21-6-7-25-23(15-21)22(8-11-28-25)26-17-31(27(32)34-26)20-9-12-30(13-10-20)16-19-14-18-4-2-3-5-24(18)29-19/h2-8,11,14-15,20,26,29H,9-10,12-13,16-17H2,1H3/t26-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FL...


Bioorg Med Chem Lett 17: 1722-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.076
BindingDB Entry DOI: 10.7270/Q2668FG7
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50349210
PNG
(CHEMBL1807651)
Show SMILES C[C@@H]1CC[C@H](NC(=O)[C@H](CC2(C)CCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C26H34N4O6S/c1-18-10-11-19(21(31)17-30(18)37(34,35)23-9-3-6-14-27-23)28-24(32)20(16-26(2)12-4-5-13-26)29-25(33)22-8-7-15-36-22/h3,6-9,14-15,18-20H,4-5,10-13,16-17H2,1-2H3,(H,28,32)(H,29,33)/t18-,19+,20+/m1/s1
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n/an/a 22.4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin L using Z-LR-AMC as substrate by fluorescence assay


Bioorg Med Chem Lett 21: 4409-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.045
BindingDB Entry DOI: 10.7270/Q2TT4R90
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50423246
PNG
(CHEMBL245568 | SB-649701)
Show SMILES COc1ccc2nccc([C@@H]3CN(C4CCN(Cc5cc6ccccc6[nH]5)CC4)C(=O)O3)c2c1
Show InChI InChI=1S/C27H28N4O3/c1-33-21-6-7-25-23(15-21)22(8-11-28-25)26-17-31(27(32)34-26)20-9-12-30(13-10-20)16-19-14-18-4-2-3-5-24(18)29-19/h2-8,11,14-15,20,26,29H,9-10,12-13,16-17H2,1H3/t26-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FL...


Bioorg Med Chem Lett 17: 1722-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.076
BindingDB Entry DOI: 10.7270/Q2668FG7
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50418167
PNG
(CHEMBL1761514)
Show SMILES CCS(=O)(=O)N1CCC(CC1)c1c[nH]c2c(cc(cc12)-c1ccccc1)C(N)=O
Show InChI InChI=1S/C22H25N3O3S/c1-2-29(27,28)25-10-8-16(9-11-25)20-14-24-21-18(20)12-17(13-19(21)22(23)26)15-6-4-3-5-7-15/h3-7,12-14,16,24H,2,8-11H2,1H3,(H2,23,26)
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n/an/a 25.1n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of IKK-beta


Bioorg Med Chem Lett 21: 2255-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.107
BindingDB Entry DOI: 10.7270/Q2GF0VS3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50213750
PNG
(3-(2-bromo-phenylamino)-7-nitro-1,1-dioxo-1,4-dihy...)
Show SMILES Oc1cc(cc2c1N=C(Nc1ccccc1Br)NS2(=O)=O)[N+]([O-])=O |t:8|
Show InChI InChI=1S/C13H9BrN4O5S/c14-8-3-1-2-4-9(8)15-13-16-12-10(19)5-7(18(20)21)6-11(12)24(22,23)17-13/h1-6,19H,(H2,15,16,17)
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n/an/a 26n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR2 receptor expressed in CHOK1 cells assessed as human IL8-induced calcium mobilization by FLIPR


Bioorg Med Chem Lett 17: 3864-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.011
BindingDB Entry DOI: 10.7270/Q21C1WKG
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50349196
PNG
(CHEMBL1807646)
Show SMILES C[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C25H32N4O6S/c1-17-11-12-19(21(30)16-29(17)36(33,34)23-10-4-5-13-26-23)27-24(31)20(15-18-7-2-3-8-18)28-25(32)22-9-6-14-35-22/h4-6,9-10,13-14,17-20H,2-3,7-8,11-12,15-16H2,1H3,(H,27,31)(H,28,32)/t17-,19+,20+/m1/s1
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n/an/a 27.7n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K using z-LR-AFC as substrate by fluorescence assay


Bioorg Med Chem Lett 21: 4409-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.045
BindingDB Entry DOI: 10.7270/Q2TT4R90
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50349209
PNG
(CHEMBL1807648)
Show SMILES C[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCCCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C27H36N4O6S/c1-19-13-14-21(23(32)18-31(19)38(35,36)25-12-6-7-15-28-25)29-26(33)22(17-20-9-4-2-3-5-10-20)30-27(34)24-11-8-16-37-24/h6-8,11-12,15-16,19-22H,2-5,9-10,13-14,17-18H2,1H3,(H,29,33)(H,30,34)/t19-,21+,22+/m1/s1
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n/an/a 28.2n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K using z-LR-AFC as substrate by fluorescence assay


Bioorg Med Chem Lett 21: 4409-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.045
BindingDB Entry DOI: 10.7270/Q2TT4R90
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50349208
PNG
(CHEMBL1807704)
Show SMILES CC(C)C[C@H](NC(=O)c1ccco1)C(=O)N[C@H]1CC[C@@H](C)N(CC1=O)C(=O)c1ccccn1 |r|
Show InChI InChI=1S/C24H30N4O5/c1-15(2)13-19(27-23(31)21-8-6-12-33-21)22(30)26-17-10-9-16(3)28(14-20(17)29)24(32)18-7-4-5-11-25-18/h4-8,11-12,15-17,19H,9-10,13-14H2,1-3H3,(H,26,30)(H,27,31)/t16-,17+,19+/m1/s1
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n/an/a 31.6n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay


Bioorg Med Chem Lett 21: 4409-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.045
BindingDB Entry DOI: 10.7270/Q2TT4R90
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50349211
PNG
(CHEMBL1807652)
Show SMILES C[C@@H]1CC[C@H](NC(=O)[C@H](CC2(C)CCCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C27H36N4O6S/c1-19-11-12-20(22(32)18-31(19)38(35,36)24-10-4-7-15-28-24)29-25(33)21(17-27(2)13-5-3-6-14-27)30-26(34)23-9-8-16-37-23/h4,7-10,15-16,19-21H,3,5-6,11-14,17-18H2,1-2H3,(H,29,33)(H,30,34)/t19-,20+,21+/m1/s1
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n/an/a 31.9n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin L using Z-LR-AMC as substrate by fluorescence assay


Bioorg Med Chem Lett 21: 4409-15 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.045
BindingDB Entry DOI: 10.7270/Q2TT4R90
More data for this
Ligand-Target Pair
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