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Compile Data Set for Download or QSAR

Found 171 hits with Last Name = 'haverty' and Initial = 'k'   
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))		BDBM50401763
PNG
(CHEMBL2207565)
Show SMILES C[C@H]1CC[C@@H](CC1)[C@](C)(NC(=O)c1ccsc1)c1cn(CC#N)nn1 |r,wU:7.8,1.0,wD:7.9,4.3,(16.15,-25.06,;15.39,-23.72,;13.86,-23.7,;13.11,-22.38,;13.88,-21.06,;15.41,-21.07,;16.16,-22.4,;13.13,-19.74,;12.34,-21.06,;11.79,-18.97,;10.45,-19.74,;10.45,-21.28,;9.23,-18.8,;7.75,-19.25,;6.87,-17.98,;7.81,-16.75,;9.27,-17.26,;14.34,-18.78,;15.81,-19.19,;16.67,-17.91,;18.21,-17.84,;19.04,-19.14,;19.87,-20.43,;15.7,-16.7,;14.26,-17.25,)|
Show InChI InChI=1S/C18H23N5OS/c1-13-3-5-15(6-4-13)18(2,16-11-23(9-8-19)22-21-16)20-17(24)14-7-10-25-12-14/h7,10-13,15H,3-6,9H2,1-2H3,(H,20,24)/t13-,15-,18-/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...

Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50401764
PNG
(CHEMBL2207564)
Show SMILES C[C@H](C#N)n1cc(nn1)[C@@](C)(NC(=O)c1ccsc1)[C@H]1CC[C@H](C)CC1 |r,wU:9.10,22.24,wD:9.11,19.21,1.0,(18.92,-16.58,;18.21,-17.95,;19.04,-19.25,;19.87,-20.55,;16.66,-18.02,;15.81,-19.31,;14.34,-18.89,;14.26,-17.36,;15.7,-16.81,;13.13,-19.85,;12.34,-21.18,;11.79,-19.08,;10.45,-19.85,;10.45,-21.4,;9.23,-18.92,;7.75,-19.36,;6.87,-18.09,;7.81,-16.86,;9.27,-17.38,;13.88,-21.18,;13.11,-22.5,;13.86,-23.82,;15.39,-23.83,;16.15,-25.17,;16.16,-22.51,;15.41,-21.18,)|
Show InChI InChI=1S/C19H25N5OS/c1-13-4-6-16(7-5-13)19(3,21-18(25)15-8-9-26-12-15)17-11-24(23-22-17)14(2)10-20/h8-9,11-14,16H,4-7H2,1-3H3,(H,21,25)/t13-,14-,16-,19+/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...

Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50401766
PNG
(CHEMBL2207562)
Show SMILES CCCC[C@H](C#N)n1cc(nn1)[C@@](C)(NC(=O)c1ccsc1)[C@H]1CC[C@H](C)CC1 |r,wU:12.13,25.27,wD:12.14,22.24,4.6,(20.99,-15.82,;19.45,-15.89,;18.74,-17.26,;17.2,-17.33,;16.49,-18.7,;17.32,-20,;18.15,-21.29,;14.95,-18.77,;14.09,-20.05,;12.62,-19.64,;12.54,-18.1,;13.98,-17.56,;11.41,-20.6,;10.62,-21.92,;10.07,-19.83,;8.74,-20.6,;8.74,-22.14,;7.51,-19.66,;6.04,-20.11,;5.16,-18.84,;6.09,-17.61,;7.55,-18.12,;12.17,-21.92,;11.39,-23.24,;12.14,-24.56,;13.67,-24.57,;14.43,-25.92,;14.44,-23.26,;13.69,-21.93,)|
Show InChI InChI=1S/C22H31N5OS/c1-4-5-6-19(13-23)27-14-20(25-26-27)22(3,18-9-7-16(2)8-10-18)24-21(28)17-11-12-29-15-17/h11-12,14-16,18-19H,4-10H2,1-3H3,(H,24,28)/t16-,18-,19-,22+/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...

Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19502
PNG
((2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethane)...)
Show SMILES Fc1ccc(cc1)[C@H](N[C@@H](CS(=O)(=O)CC1CC1)C(=O)NC1(CC1)C#N)C(F)(F)F |r|
Show InChI InChI=1S/C19H21F4N3O3S/c20-14-5-3-13(4-6-14)16(19(21,22)23)25-15(10-30(28,29)9-12-1-2-12)17(27)26-18(11-24)7-8-18/h3-6,12,15-16,25H,1-2,7-10H2,(H,26,27)/t15-,16-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...

Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50401765
PNG
(CHEMBL2207563)
Show SMILES C[C@@H](C#N)n1cc(nn1)[C@@](C)(NC(=O)c1ccsc1)[C@H]1CC[C@H](C)CC1 |r,wU:9.10,22.24,1.0,wD:9.11,19.21,(18.92,-16.58,;18.21,-17.95,;19.04,-19.25,;19.87,-20.55,;16.66,-18.02,;15.81,-19.31,;14.34,-18.89,;14.26,-17.36,;15.7,-16.81,;13.13,-19.85,;12.34,-21.18,;11.79,-19.08,;10.45,-19.85,;10.45,-21.4,;9.23,-18.92,;7.75,-19.36,;6.87,-18.09,;7.81,-16.86,;9.27,-17.38,;13.88,-21.18,;13.11,-22.5,;13.86,-23.82,;15.39,-23.83,;16.15,-25.17,;16.16,-22.51,;15.41,-21.18,)|
Show InChI InChI=1S/C19H25N5OS/c1-13-4-6-16(7-5-13)19(3,21-18(25)15-8-9-26-12-15)17-11-24(23-22-17)14(2)10-20/h8-9,11-14,16H,4-7H2,1-3H3,(H,21,25)/t13-,14-,16-,19-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...

Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50401814
PNG
(CHEMBL2207591)
Show SMILES O=C(Nc1ccc(cc1)C(=O)N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N)C1CC1 |r|
Show InChI InChI=1S/C24H28N6O2/c25-15-24(12-13-24)30-14-20(28-29-30)21(16-4-2-1-3-5-16)27-23(32)18-8-10-19(11-9-18)26-22(31)17-6-7-17/h8-11,14,16-17,21H,1-7,12-13H2,(H,26,31)(H,27,32)/t21-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...

Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50401835
PNG
(CHEMBL2207570)
Show SMILES C[C@H](C#N)n1cc(nn1)[C@@](C)(NC(=O)c1ccsc1)C1CCCCC1 |r|
Show InChI InChI=1S/C18H23N5OS/c1-13(10-19)23-11-16(21-22-23)18(2,15-6-4-3-5-7-15)20-17(24)14-8-9-25-12-14/h8-9,11-13,15H,3-7H2,1-2H3,(H,20,24)/t13-,18+/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...

Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50401834
PNG
(CHEMBL2207571)
Show SMILES C[C@H](C#N)n1cc(nn1)[C@@H](NC(=O)c1ccsc1)C1CCCCC1 |r|
Show InChI InChI=1S/C17H21N5OS/c1-12(9-18)22-10-15(20-21-22)16(13-5-3-2-4-6-13)19-17(23)14-7-8-24-11-14/h7-8,10-13,16H,2-6H2,1H3,(H,19,23)/t12-,16+/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...

Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50401761
PNG
(CHEMBL2207567)
Show SMILES C[C@H]1CC[C@@H](CC1)[C@](C)(NC(=O)c1ccsc1)c1cn(nn1)C1(CC1)C#N |r,wU:7.8,1.0,wD:7.9,4.3,(16.14,-25.07,;15.38,-23.72,;13.85,-23.71,;13.1,-22.39,;13.87,-21.07,;15.4,-21.08,;16.15,-22.41,;13.12,-19.75,;12.33,-21.07,;11.78,-18.98,;10.45,-19.75,;10.45,-21.29,;9.22,-18.81,;7.75,-19.26,;6.87,-17.99,;7.8,-16.76,;9.26,-17.27,;14.33,-18.79,;15.8,-19.2,;16.66,-17.92,;15.69,-16.71,;14.25,-17.25,;18.19,-17.84,;18.95,-16.5,;19.73,-17.83,;19.03,-19.15,;19.86,-20.44,)|
Show InChI InChI=1S/C20H25N5OS/c1-14-3-5-16(6-4-14)19(2,22-18(26)15-7-10-27-12-15)17-11-25(24-23-17)20(13-21)8-9-20/h7,10-12,14,16H,3-6,8-9H2,1-2H3,(H,22,26)/t14-,16-,19-/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...

Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50401770
PNG
(CHEMBL1236882)
Show SMILES CN1CCC(CC1)(NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)C#N |r|
Show InChI InChI=1S/C21H35N5O3/c1-25-9-7-21(16-22,8-10-25)24-19(27)18(15-17-5-3-2-4-6-17)23-20(28)26-11-13-29-14-12-26/h17-18H,2-15H2,1H3,(H,23,28)(H,24,27)/t18-/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells assessed as IL-2 level

Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cathepsin S


(Homo sapiens (Human))		BDBM50401818
PNG
(CHEMBL2207587)
Show SMILES O=C(N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N)c1csc(c1)-c1ccccc1 |r|
Show InChI InChI=1S/C24H25N5OS/c25-16-24(11-12-24)29-14-20(27-28-29)22(18-9-5-2-6-10-18)26-23(30)19-13-21(31-15-19)17-7-3-1-4-8-17/h1,3-4,7-8,13-15,18,22H,2,5-6,9-12H2,(H,26,30)/t22-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...

Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50401762
PNG
(CHEMBL2207566)
Show SMILES C[C@H]1CC[C@@H](CC1)[C@](C)(NC(=O)c1ccsc1)c1cn(nn1)C(C)(C)C#N |r,wU:7.8,1.0,wD:7.9,4.3,(15.94,-24.03,;15.18,-22.68,;13.66,-22.67,;12.91,-21.35,;13.68,-20.03,;15.2,-20.03,;15.96,-21.37,;12.92,-18.71,;12.14,-20.03,;11.59,-17.94,;10.25,-18.71,;10.25,-20.25,;9.03,-17.77,;7.55,-18.21,;6.67,-16.95,;7.61,-15.72,;9.06,-16.23,;14.13,-17.75,;15.61,-18.16,;16.46,-16.87,;15.5,-15.67,;14.05,-16.21,;18,-16.8,;17.99,-15.26,;19.33,-16.02,;18.83,-18.11,;19.67,-19.4,)|
Show InChI InChI=1S/C20H27N5OS/c1-14-5-7-16(8-6-14)20(4,22-18(26)15-9-10-27-12-15)17-11-25(24-23-17)19(2,3)13-21/h9-12,14,16H,5-8H2,1-4H3,(H,22,26)/t14-,16-,20-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...

Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50401760
PNG
(CHEMBL2207568)
Show SMILES C[C@](NC(=O)c1ccsc1)(C1CCCCC1)c1cn(nn1)C1(CC1)C#N |r|
Show InChI InChI=1S/C19H23N5OS/c1-18(15-5-3-2-4-6-15,21-17(25)14-7-10-26-12-14)16-11-24(23-22-16)19(13-20)8-9-19/h7,10-12,15H,2-6,8-9H2,1H3,(H,21,25)/t18-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...

Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50401770
PNG
(CHEMBL1236882)
Show SMILES CN1CCC(CC1)(NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)C#N |r|
Show InChI InChI=1S/C21H35N5O3/c1-25-9-7-21(16-22,8-10-25)24-19(27)18(15-17-5-3-2-4-6-17)23-20(28)26-11-13-29-14-12-26/h17-18H,2-15H2,1H3,(H,23,28)(H,24,27)/t18-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...

Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cathepsin S


(Homo sapiens (Human))		BDBM50401768
PNG
(CHEMBL2207560)
Show SMILES O=C(NC1(CC1)C#N)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C18H28N4O3/c19-13-18(6-7-18)21-16(23)15(12-14-4-2-1-3-5-14)20-17(24)22-8-10-25-11-9-22/h14-15H,1-12H2,(H,20,24)(H,21,23)/t15-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...

Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50401817
PNG
(CHEMBL2207588)
Show SMILES O=C(N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N)c1ccccc1 |r|
Show InChI InChI=1S/C20H23N5O/c21-14-20(11-12-20)25-13-17(23-24-25)18(15-7-3-1-4-8-15)22-19(26)16-9-5-2-6-10-16/h2,5-6,9-10,13,15,18H,1,3-4,7-8,11-12H2,(H,22,26)/t18-/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...

Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM32416
PNG
(furan-2-carboxamide deriv., 28)
Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(OCc2cc(C)n[nH]2)cn1)C1CCCCC1 |r|
Show InChI InChI=1S/C24H29N5O4/c1-15-12-17(29-28-15)14-32-18-8-9-19(26-13-18)20-10-11-21(33-20)23(30)27-22(24(31)25-2)16-6-4-3-5-7-16/h8-13,16,22H,3-7,14H2,1-2H3,(H,25,31)(H,27,30)(H,28,29)/t22-/m0/s1
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n/an/a 2n/an/an/an/a7.537



Boehringer Ingelheim Pharmaceuticals



Assay Description
MMP-13 was assessed by using the EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.). This kit uses a 5-FAM/QXL 520 fluorescence resonance 10 energy tr...

Bioorg Med Chem Lett 19: 5321-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.151
BindingDB Entry DOI: 10.7270/Q22B8WCD
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50401809
PNG
(CHEMBL2207152)
Show SMILES C[C@](NCc1ccsc1)(C1CCCCC1)c1cn(nn1)C1(CC1)C#N |r|
Show InChI InChI=1S/C19H25N5S/c1-18(16-5-3-2-4-6-16,21-11-15-7-10-25-13-15)17-12-24(23-22-17)19(14-20)8-9-19/h7,10,12-13,16,21H,2-6,8-9,11H2,1H3/t18-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells assessed as IL-2 level

Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM50325334
PNG
((S)-N-(3-(5-(2-(methylamino)-2-oxo-1-(tetrahydro-2...)
Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1cccc(CNC(=O)c2ccnc(n2)C(F)(F)F)c1)C1CCOCC1 |r|
Show InChI InChI=1S/C26H26F3N5O5/c1-30-24(37)21(16-8-11-38-12-9-16)34-23(36)20-6-5-19(39-20)17-4-2-3-15(13-17)14-32-22(35)18-7-10-31-25(33-18)26(27,28)29/h2-7,10,13,16,21H,8-9,11-12,14H2,1H3,(H,30,37)(H,32,35)(H,34,36)/t21-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of MMP13

Bioorg Med Chem Lett 20: 5039-43 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.036
BindingDB Entry DOI: 10.7270/Q28S4Q3K
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM50325338
PNG
((S)-N-(3-(5-(2-(methylamino)-2-oxo-1-(tetrahydro-2...)
Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1cccc(CNC(=O)c2cccc(n2)C(F)(F)F)c1)C1CCOCC1 |r|
Show InChI InChI=1S/C27H27F3N4O5/c1-31-26(37)23(17-10-12-38-13-11-17)34-25(36)21-9-8-20(39-21)18-5-2-4-16(14-18)15-32-24(35)19-6-3-7-22(33-19)27(28,29)30/h2-9,14,17,23H,10-13,15H2,1H3,(H,31,37)(H,32,35)(H,34,36)/t23-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of MMP13

Bioorg Med Chem Lett 20: 5039-43 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.036
BindingDB Entry DOI: 10.7270/Q28S4Q3K
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50401815
PNG
(CHEMBL2207590)
Show SMILES O=C(N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N)c1ccc(cc1)C#N |r|
Show InChI InChI=1S/C21H22N6O/c22-12-15-6-8-17(9-7-15)20(28)24-19(16-4-2-1-3-5-16)18-13-27(26-25-18)21(14-23)10-11-21/h6-9,13,16,19H,1-5,10-11H2,(H,24,28)/t19-/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...

Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50401836
PNG
(CHEMBL2207569)
Show SMILES O=C(N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N)c1ccsc1 |r|
Show InChI InChI=1S/C18H21N5OS/c19-12-18(7-8-18)23-10-15(21-22-23)16(13-4-2-1-3-5-13)20-17(24)14-6-9-25-11-14/h6,9-11,13,16H,1-5,7-8H2,(H,20,24)/t16-/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...

Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19496
PNG
((2R)-N-(1-cyanocyclopropyl)-3-methanesulfonyl-2-{[...)
Show SMILES CS(=O)(=O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C16H17F4N3O3S/c1-27(25,26)8-12(14(24)23-15(9-21)6-7-15)22-13(16(18,19)20)10-2-4-11(17)5-3-10/h2-5,12-13,22H,6-8H2,1H3,(H,23,24)/t12-,13-/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...

Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50401769
PNG
(CHEMBL2207559)
Show SMILES CCC(C)(C)CC[C@H](NC(=O)N1CCOCC1)C(=O)NC1(CCN(C)CC1)C#N |r|
Show InChI InChI=1S/C21H37N5O3/c1-5-20(2,3)7-6-17(23-19(28)26-12-14-29-15-13-26)18(27)24-21(16-22)8-10-25(4)11-9-21/h17H,5-15H2,1-4H3,(H,23,28)(H,24,27)/t17-/m0/s1
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n/an/a 2.80n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells assessed as IL-2 level

Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM50325342
PNG
((R)-2-chloro-N-(3-(5-(1-cyclohexyl-2-(methylamino)...)
Show SMILES CNC(=O)[C@H](NC(=O)c1ccc(o1)-c1cccc(CNC(=O)c2ccnc(Cl)n2)c1)C1CCCCC1 |r|
Show InChI InChI=1S/C26H28ClN5O4/c1-28-25(35)22(17-7-3-2-4-8-17)32-24(34)21-11-10-20(36-21)18-9-5-6-16(14-18)15-30-23(33)19-12-13-29-26(27)31-19/h5-6,9-14,17,22H,2-4,7-8,15H2,1H3,(H,28,35)(H,30,33)(H,32,34)/t22-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of MMP13

Bioorg Med Chem Lett 20: 5039-43 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.036
BindingDB Entry DOI: 10.7270/Q28S4Q3K
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50401764
PNG
(CHEMBL2207564)
Show SMILES C[C@H](C#N)n1cc(nn1)[C@@](C)(NC(=O)c1ccsc1)[C@H]1CC[C@H](C)CC1 |r,wU:9.10,22.24,wD:9.11,19.21,1.0,(18.92,-16.58,;18.21,-17.95,;19.04,-19.25,;19.87,-20.55,;16.66,-18.02,;15.81,-19.31,;14.34,-18.89,;14.26,-17.36,;15.7,-16.81,;13.13,-19.85,;12.34,-21.18,;11.79,-19.08,;10.45,-19.85,;10.45,-21.4,;9.23,-18.92,;7.75,-19.36,;6.87,-18.09,;7.81,-16.86,;9.27,-17.38,;13.88,-21.18,;13.11,-22.5,;13.86,-23.82,;15.39,-23.83,;16.15,-25.17,;16.16,-22.51,;15.41,-21.18,)|
Show InChI InChI=1S/C19H25N5OS/c1-13-4-6-16(7-5-13)19(3,21-18(25)15-8-9-26-12-15)17-11-24(23-22-17)14(2)10-20/h8-9,11-14,16H,4-7H2,1-3H3,(H,21,25)/t13-,14-,16-,19+/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells assessed as IL-2 level

Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50401813
PNG
(CHEMBL2207592)
Show SMILES CC(=O)Nc1ccc(cc1)C(=O)N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N |r|
Show InChI InChI=1S/C22H26N6O2/c1-15(29)24-18-9-7-17(8-10-18)21(30)25-20(16-5-3-2-4-6-16)19-13-28(27-26-19)22(14-23)11-12-22/h7-10,13,16,20H,2-6,11-12H2,1H3,(H,24,29)(H,25,30)/t20-/m0/s1
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n/an/a 3.10n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...

Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50401805
PNG
(CHEMBL2207156)
Show SMILES O=C(N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N)c1cccs1 |r|
Show InChI InChI=1S/C18H21N5OS/c19-12-18(8-9-18)23-11-14(21-22-23)16(13-5-2-1-3-6-13)20-17(24)15-7-4-10-25-15/h4,7,10-11,13,16H,1-3,5-6,8-9H2,(H,20,24)/t16-/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...

Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50401812
PNG
(CHEMBL2207593)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)C(=O)N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N |r|
Show InChI InChI=1S/C21H26N6O3S/c1-31(29,30)25-17-9-7-16(8-10-17)20(28)23-19(15-5-3-2-4-6-15)18-13-27(26-24-18)21(14-22)11-12-21/h7-10,13,15,19,25H,2-6,11-12H2,1H3,(H,23,28)/t19-/m0/s1
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n/an/a 3.5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...

Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM32417
PNG
(furan-2-carboxamide deriv., 29)
Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(OCc2cc(C)n(C)n2)cn1)C1CCCCC1 |r|
Show InChI InChI=1S/C25H31N5O4/c1-16-13-18(29-30(16)3)15-33-19-9-10-20(27-14-19)21-11-12-22(34-21)24(31)28-23(25(32)26-2)17-7-5-4-6-8-17/h9-14,17,23H,4-8,15H2,1-3H3,(H,26,32)(H,28,31)/t23-/m0/s1
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n/an/a 4n/an/an/an/a7.537



Boehringer Ingelheim Pharmaceuticals



Assay Description
MMP-13 was assessed by using the EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.). This kit uses a 5-FAM/QXL 520 fluorescence resonance 10 energy tr...

Bioorg Med Chem Lett 19: 5321-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.151
BindingDB Entry DOI: 10.7270/Q22B8WCD
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50401808
PNG
(CHEMBL2207153)
Show SMILES C[C@](NCc1ccccc1)(C1CCCCC1)c1cn(nn1)C1(CC1)C#N |r|
Show InChI InChI=1S/C21H27N5/c1-20(18-10-6-3-7-11-18,23-14-17-8-4-2-5-9-17)19-15-26(25-24-19)21(16-22)12-13-21/h2,4-5,8-9,15,18,23H,3,6-7,10-14H2,1H3/t20-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells assessed as IL-2 level

Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM50325347
PNG
((R)-N-(3-(5-(1-cyclohexyl-2-(methylamino)-2-oxoeth...)
Show SMILES CNC(=O)[C@H](NC(=O)c1ccc(o1)-c1cccc(CNC(=O)c2cccc(C)n2)c1)C1CCCCC1 |r|
Show InChI InChI=1S/C28H32N4O4/c1-18-8-6-13-22(31-18)26(33)30-17-19-9-7-12-21(16-19)23-14-15-24(36-23)27(34)32-25(28(35)29-2)20-10-4-3-5-11-20/h6-9,12-16,20,25H,3-5,10-11,17H2,1-2H3,(H,29,35)(H,30,33)(H,32,34)/t25-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of MMP13

Bioorg Med Chem Lett 20: 5039-43 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.036
BindingDB Entry DOI: 10.7270/Q28S4Q3K
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50401820
PNG
(CHEMBL2207585)
Show SMILES O=C(N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N)c1ccoc1 |r|
Show InChI InChI=1S/C18H21N5O2/c19-12-18(7-8-18)23-10-15(21-22-23)16(13-4-2-1-3-5-13)20-17(24)14-6-9-25-11-14/h6,9-11,13,16H,1-5,7-8H2,(H,20,24)/t16-/m0/s1
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n/an/a 4.20n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...

Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50401819
PNG
(CHEMBL2207586)
Show SMILES O=C(N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N)c1cnco1 |r|
Show InChI InChI=1S/C17H20N6O2/c18-10-17(6-7-17)23-9-13(21-22-23)15(12-4-2-1-3-5-12)20-16(24)14-8-19-11-25-14/h8-9,11-12,15H,1-7H2,(H,20,24)/t15-/m0/s1
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n/an/a 4.60n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...

Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50401804
PNG
(CHEMBL2207157)
Show SMILES Fc1ccc(cc1)C(=O)N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N |r|
Show InChI InChI=1S/C20H22FN5O/c21-16-8-6-15(7-9-16)19(27)23-18(14-4-2-1-3-5-14)17-12-26(25-24-17)20(13-22)10-11-20/h6-9,12,14,18H,1-5,10-11H2,(H,23,27)/t18-/m0/s1
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n/an/a 4.90n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...

Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM50325333
PNG
((S)-N-(3-(5-(3-hydroxy-3-methyl-1-(methylamino)-1-...)
Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1cccc(CNC(=O)c2ccnc(n2)C(F)(F)F)c1)C(C)(C)O |r|
Show InChI InChI=1S/C24H24F3N5O5/c1-23(2,36)18(21(35)28-3)32-20(34)17-8-7-16(37-17)14-6-4-5-13(11-14)12-30-19(33)15-9-10-29-22(31-15)24(25,26)27/h4-11,18,36H,12H2,1-3H3,(H,28,35)(H,30,33)(H,32,34)/t18-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of MMP13

Bioorg Med Chem Lett 20: 5039-43 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.036
BindingDB Entry DOI: 10.7270/Q28S4Q3K
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19496
PNG
((2R)-N-(1-cyanocyclopropyl)-3-methanesulfonyl-2-{[...)
Show SMILES CS(=O)(=O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C16H17F4N3O3S/c1-27(25,26)8-12(14(24)23-15(9-21)6-7-15)22-13(16(18,19)20)10-2-4-11(17)5-3-10/h2-5,12-13,22H,6-8H2,1H3,(H,23,24)/t12-,13-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells assessed as IL-2 level

Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50401810
PNG
(CHEMBL2207151)
Show SMILES O=C(N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N)N1CCOCC1 |r|
Show InChI InChI=1S/C18H26N6O2/c19-13-18(6-7-18)24-12-15(21-22-24)16(14-4-2-1-3-5-14)20-17(25)23-8-10-26-11-9-23/h12,14,16H,1-11H2,(H,20,25)/t16-/m0/s1
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n/an/a 5.20n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...

Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50401803
PNG
(CHEMBL2207158)
Show SMILES COc1cccc(c1)C(=O)N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N |r|
Show InChI InChI=1S/C21H25N5O2/c1-28-17-9-5-8-16(12-17)20(27)23-19(15-6-3-2-4-7-15)18-13-26(25-24-18)21(14-22)10-11-21/h5,8-9,12-13,15,19H,2-4,6-7,10-11H2,1H3,(H,23,27)/t19-/m0/s1
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n/an/a 5.40n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...

Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50401802
PNG
(CHEMBL2203326)
Show SMILES O=C(N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N)c1ccco1 |r|
Show InChI InChI=1S/C18H21N5O2/c19-12-18(8-9-18)23-11-14(21-22-23)16(13-5-2-1-3-6-13)20-17(24)15-7-4-10-25-15/h4,7,10-11,13,16H,1-3,5-6,8-9H2,(H,20,24)/t16-/m0/s1
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n/an/a 5.60n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...

Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50401801
PNG
(CHEMBL2207159)
Show SMILES Clc1cccc(c1)C(=O)N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N |r|
Show InChI InChI=1S/C20H22ClN5O/c21-16-8-4-7-15(11-16)19(27)23-18(14-5-2-1-3-6-14)17-12-26(25-24-17)20(13-22)9-10-20/h4,7-8,11-12,14,18H,1-3,5-6,9-10H2,(H,23,27)/t18-/m0/s1
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n/an/a 5.70n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...

Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50401800
PNG
(CHEMBL2207160)
Show SMILES Cc1cc(cs1)C(=O)N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N |r|
Show InChI InChI=1S/C19H23N5OS/c1-13-9-15(11-26-13)18(25)21-17(14-5-3-2-4-6-14)16-10-24(23-22-16)19(12-20)7-8-19/h9-11,14,17H,2-8H2,1H3,(H,21,25)/t17-/m0/s1
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n/an/a 5.90n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...

Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM32414
PNG
(furan-2-carboxamide deriv., 26)
Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(OCc2ccn[nH]2)cn1)C1CCCCC1 |r|
Show InChI InChI=1S/C23H27N5O4/c1-24-23(30)21(15-5-3-2-4-6-15)27-22(29)20-10-9-19(32-20)18-8-7-17(13-25-18)31-14-16-11-12-26-28-16/h7-13,15,21H,2-6,14H2,1H3,(H,24,30)(H,26,28)(H,27,29)/t21-/m0/s1
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n/an/a 6n/an/an/an/a7.537



Boehringer Ingelheim Pharmaceuticals



Assay Description
MMP-13 was assessed by using the EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.). This kit uses a 5-FAM/QXL 520 fluorescence resonance 10 energy tr...

Bioorg Med Chem Lett 19: 5321-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.151
BindingDB Entry DOI: 10.7270/Q22B8WCD
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM50325340
PNG
((S)-N-(3-(5-(3-methyl-1-(methylamino)-1-oxobutan-2...)
Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1cccc(CNC(=O)c2cccc(n2)C(F)(F)F)c1)C(C)C |r|
Show InChI InChI=1S/C25H25F3N4O4/c1-14(2)21(24(35)29-3)32-23(34)19-11-10-18(36-19)16-7-4-6-15(12-16)13-30-22(33)17-8-5-9-20(31-17)25(26,27)28/h4-12,14,21H,13H2,1-3H3,(H,29,35)(H,30,33)(H,32,34)/t21-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of MMP13

Bioorg Med Chem Lett 20: 5039-43 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.036
BindingDB Entry DOI: 10.7270/Q28S4Q3K
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50401761
PNG
(CHEMBL2207567)
Show SMILES C[C@H]1CC[C@@H](CC1)[C@](C)(NC(=O)c1ccsc1)c1cn(nn1)C1(CC1)C#N |r,wU:7.8,1.0,wD:7.9,4.3,(16.14,-25.07,;15.38,-23.72,;13.85,-23.71,;13.1,-22.39,;13.87,-21.07,;15.4,-21.08,;16.15,-22.41,;13.12,-19.75,;12.33,-21.07,;11.78,-18.98,;10.45,-19.75,;10.45,-21.29,;9.22,-18.81,;7.75,-19.26,;6.87,-17.99,;7.8,-16.76,;9.26,-17.27,;14.33,-18.79,;15.8,-19.2,;16.66,-17.92,;15.69,-16.71,;14.25,-17.25,;18.19,-17.84,;18.95,-16.5,;19.73,-17.83,;19.03,-19.15,;19.86,-20.44,)|
Show InChI InChI=1S/C20H25N5OS/c1-14-3-5-16(6-4-14)19(2,22-18(26)15-7-10-27-12-15)17-11-25(24-23-17)20(13-21)8-9-20/h7,10-12,14,16H,3-6,8-9H2,1-2H3,(H,22,26)/t14-,16-,19-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells assessed as IL-2 level

Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM32412
PNG
(furan-2-carboxamide deriv., 24)
Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(OCc2cc3ccccc3o2)cn1)C1CCCCC1 |r|
Show InChI InChI=1S/C28H29N3O5/c1-29-28(33)26(18-7-3-2-4-8-18)31-27(32)25-14-13-24(36-25)22-12-11-20(16-30-22)34-17-21-15-19-9-5-6-10-23(19)35-21/h5-6,9-16,18,26H,2-4,7-8,17H2,1H3,(H,29,33)(H,31,32)/t26-/m0/s1
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n/an/a 6n/an/an/an/a7.537



Boehringer Ingelheim Pharmaceuticals



Assay Description
MMP-13 was assessed by using the EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.). This kit uses a 5-FAM/QXL 520 fluorescence resonance 10 energy tr...

Bioorg Med Chem Lett 19: 5321-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.151
BindingDB Entry DOI: 10.7270/Q22B8WCD
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM50325341
PNG
((R)-N-(3-(5-(1-cyclohexyl-2-(methylamino)-2-oxoeth...)
Show SMILES CNC(=O)[C@H](NC(=O)c1ccc(o1)-c1cccc(CNC(=O)c2ccnc(n2)C(F)(F)F)c1)C1CCCCC1 |r|
Show InChI InChI=1S/C27H28F3N5O4/c1-31-25(38)22(17-7-3-2-4-8-17)35-24(37)21-11-10-20(39-21)18-9-5-6-16(14-18)15-33-23(36)19-12-13-32-26(34-19)27(28,29)30/h5-6,9-14,17,22H,2-4,7-8,15H2,1H3,(H,31,38)(H,33,36)(H,35,37)/t22-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of MMP13

Bioorg Med Chem Lett 20: 5039-43 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.036
BindingDB Entry DOI: 10.7270/Q28S4Q3K
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM50325351
PNG
((R)-N-(3-(5-(1-cyclohexyl-2-(methylamino)-2-oxoeth...)
Show SMILES CNC(=O)[C@H](NC(=O)c1ccc(o1)-c1cccc(CNC(=O)c2ccccn2)c1)C1CCCCC1 |r|
Show InChI InChI=1S/C27H30N4O4/c1-28-27(34)24(19-9-3-2-4-10-19)31-26(33)23-14-13-22(35-23)20-11-7-8-18(16-20)17-30-25(32)21-12-5-6-15-29-21/h5-8,11-16,19,24H,2-4,9-10,17H2,1H3,(H,28,34)(H,30,32)(H,31,33)/t24-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of MMP13

Bioorg Med Chem Lett 20: 5039-43 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.036
BindingDB Entry DOI: 10.7270/Q28S4Q3K
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM50325352
PNG
((R)-N-(3-(5-(1-cyclohexyl-2-(methylamino)-2-oxoeth...)
Show SMILES CNC(=O)[C@H](NC(=O)c1ccc(o1)-c1cccc(CNC(=O)c2csc(C)n2)c1)C1CCCCC1 |r|
Show InChI InChI=1S/C26H30N4O4S/c1-16-29-20(15-35-16)24(31)28-14-17-7-6-10-19(13-17)21-11-12-22(34-21)25(32)30-23(26(33)27-2)18-8-4-3-5-9-18/h6-7,10-13,15,18,23H,3-5,8-9,14H2,1-2H3,(H,27,33)(H,28,31)(H,30,32)/t23-/m1/s1
PDB
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n/an/a 8n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of MMP13

Bioorg Med Chem Lett 20: 5039-43 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.036
BindingDB Entry DOI: 10.7270/Q28S4Q3K
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50401799
PNG
(CHEMBL2207161)
Show SMILES O=C(N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N)c1ccns1 |r|
Show InChI InChI=1S/C17H20N6OS/c18-11-17(7-8-17)23-10-13(21-22-23)15(12-4-2-1-3-5-12)20-16(24)14-6-9-19-25-14/h6,9-10,12,15H,1-5,7-8H2,(H,20,24)/t15-/m0/s1
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n/an/a 8.80n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...

Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
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