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Compile Data Set for Download or QSAR

Found 707 hits with Last Name = 'gao' and Initial = 'da'   
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))		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))		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
Ribosomal protein S6 kinase alpha 2


(Homo sapiens (Human))		BDBM184269
PNG
(US9150577, 139)
Show SMILES C[C@@H]1NC(=O)c2cc3ccc(cc3n2[C@@H]1C)C(=O)Nc1nc2ccccc2n1CCCN(C)C |r|
Show InChI InChI=1/C26H30N6O2/c1-16-17(2)32-22-15-19(11-10-18(22)14-23(32)25(34)27-16)24(33)29-26-28-20-8-5-6-9-21(20)31(26)13-7-12-30(3)4/h5-6,8-11,14-17H,7,12-13H2,1-4H3,(H,27,34)(H,28,29,33)/t16-,17+/s2
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n/an/a 0.180n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology,...

US Patent US9150577 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22V6
More data for this
Ligand-Target Pair
Matrix metallopeptidase 13 (MMP13)


(Mus musculus (Mouse))		BDBM126722
PNG
(US8785489, 4-{[({1-methyl-5-[2-(3-methyl-1,2,4-oxa...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1cc(nn1C)C(=O)NCc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H20N6O4/c1-13-26-23(34-29-13)20-10-17-9-16(7-8-18(17)27-20)21-11-19(28-30(21)2)22(31)25-12-14-3-5-15(6-4-14)24(32)33/h3-11,27H,12H2,1-2H3,(H,25,31)(H,32,33)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...

US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Matrix metallopeptidase 13 (MMP13)


(Mus musculus (Mouse))		BDBM126723
PNG
(US8785489, 4-{[({4-[2-(3-methyl-1,2,4-oxadiazol-5-...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1ccnc(c1)C(=O)NCc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H19N5O4/c1-14-28-24(34-30-14)22-12-19-10-17(6-7-20(19)29-22)18-8-9-26-21(11-18)23(31)27-13-15-2-4-16(5-3-15)25(32)33/h2-12,29H,13H2,1H3,(H,27,31)(H,32,33)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...

US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Matrix metallopeptidase 13 (MMP13)


(Mus musculus (Mouse))		BDBM126724
PNG
(US8785489, 4-{[({5-methyl-4-[2-(3-methyl-1,2,4-oxa...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1cc(ncc1C)C(=O)NCc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C26H21N5O4/c1-14-12-27-22(24(32)28-13-16-3-5-17(6-4-16)26(33)34)11-20(14)18-7-8-21-19(9-18)10-23(30-21)25-29-15(2)31-35-25/h3-12,30H,13H2,1-2H3,(H,28,32)(H,33,34)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...

US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Matrix metallopeptidase 13 (MMP13)


(Mus musculus (Mouse))		BDBM126725
PNG
(US8785489, 4-{[({5-methyl-4-[2-(3-methyl-1,2,4-oxa...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1nc([nH]c1C)C(=O)NCc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H20N6O4/c1-12-20(16-7-8-18-17(9-16)10-19(28-18)23-27-13(2)30-34-23)29-21(26-12)22(31)25-11-14-3-5-15(6-4-14)24(32)33/h3-10,28H,11H2,1-2H3,(H,25,31)(H,26,29)(H,32,33)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...

US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Matrix metallopeptidase 13 (MMP13)


(Mus musculus (Mouse))		BDBM126726
PNG
(US8785489, 5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1nc([nH]c1C)C(=O)NCc1ccc(=O)[nH]c1
Show InChI InChI=1S/C22H19N7O3/c1-11-19(28-20(25-11)21(31)24-10-13-3-6-18(30)23-9-13)14-4-5-16-15(7-14)8-17(27-16)22-26-12(2)29-32-22/h3-9,27H,10H2,1-2H3,(H,23,30)(H,24,31)(H,25,28)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...

US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 2


(Homo sapiens (Human))		BDBM184222
PNG
(US9150577, 82)
Show SMILES CCn1c(NC(=O)c2ccc3cc4C(=O)NCC(C)(C)n4c3c2)nc2ccccc12
Show InChI InChI=1S/C23H23N5O2/c1-4-27-17-8-6-5-7-16(17)25-22(27)26-20(29)15-10-9-14-11-19-21(30)24-13-23(2,3)28(19)18(14)12-15/h5-12H,4,13H2,1-3H3,(H,24,30)(H,25,26,29)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology,...

US Patent US9150577 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22V6
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
Ribosomal protein S6 kinase alpha 2


(Homo sapiens (Human))		BDBM184235
PNG
(US9150577, 98)
Show SMILES CN(C)CCCn1c(NC(=O)c2ccc3cc4C(=O)NCC(C)(C)n4c3c2)nc2ccccc12
Show InChI InChI=1S/C26H30N6O2/c1-26(2)16-27-24(34)22-14-17-10-11-18(15-21(17)32(22)26)23(33)29-25-28-19-8-5-6-9-20(19)31(25)13-7-12-30(3)4/h5-6,8-11,14-15H,7,12-13,16H2,1-4H3,(H,27,34)(H,28,29,33)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology,...

US Patent US9150577 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22V6
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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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
Matrix metallopeptidase 13 (MMP13)


(Mus musculus (Mouse))		BDBM126727
PNG
(US8785489, 5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1nc([nH]c1C)C(=O)NCc1cnn(C)c1
Show InChI InChI=1S/C21H20N8O2/c1-11-18(27-19(24-11)20(30)22-8-13-9-23-29(3)10-13)14-4-5-16-15(6-14)7-17(26-16)21-25-12(2)28-31-21/h4-7,9-10,26H,8H2,1-3H3,(H,22,30)(H,24,27)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...

US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Matrix metallopeptidase 13 (MMP13)


(Mus musculus (Mouse))		BDBM126728
PNG
(US8785489, 5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1nc([nH]c1C)C(=O)NCc1ccncc1
Show InChI InChI=1S/C22H19N7O2/c1-12-19(28-20(25-12)21(30)24-11-14-5-7-23-8-6-14)15-3-4-17-16(9-15)10-18(27-17)22-26-13(2)29-31-22/h3-10,27H,11H2,1-2H3,(H,24,30)(H,25,28)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...

US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 2


(Homo sapiens (Human))		BDBM184270
PNG
(US9150577, 140)
Show SMILES C[C@@H]1NC(=O)c2cc3ccc(cc3n2[C@@H]1C)C(=O)Nc1cnn(Cc2ccccc2)c1 |r|
Show InChI InChI=1/C24H23N5O2/c1-15-16(2)29-21-11-19(9-8-18(21)10-22(29)24(31)26-15)23(30)27-20-12-25-28(14-20)13-17-6-4-3-5-7-17/h3-12,14-16H,13H2,1-2H3,(H,26,31)(H,27,30)/t15-,16+/s2
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology,...

US Patent US9150577 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22V6
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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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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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
Ribosomal protein S6 kinase alpha 2


(Homo sapiens (Human))		BDBM184201
PNG
(US9150577, 57)
Show SMILES CC1CNC(=O)c2cc3ccc(cc3n12)C(=O)Nc1nc2ccccc2[nH]1
Show InChI InChI=1/C20H17N5O2/c1-11-10-21-19(27)17-8-12-6-7-13(9-16(12)25(11)17)18(26)24-20-22-14-4-2-3-5-15(14)23-20/h2-9,11H,10H2,1H3,(H,21,27)(H2,22,23,24,26)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology,...

US Patent US9150577 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22V6
More data for this
Ligand-Target Pair
Matrix metallopeptidase 13 (MMP13)


(Mus musculus (Mouse))		BDBM126729
PNG
(US8785489, 5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1nc([nH]c1C)C(=O)NCc1ccncn1
Show InChI InChI=1S/C21H18N8O2/c1-11-18(28-19(25-11)20(30)23-9-15-5-6-22-10-24-15)13-3-4-16-14(7-13)8-17(27-16)21-26-12(2)29-31-21/h3-8,10,27H,9H2,1-2H3,(H,23,30)(H,25,28)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...

US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
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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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
Ribosomal protein S6 kinase alpha 2


(Homo sapiens (Human))		BDBM184260
PNG
(US9150577, 130)
Show SMILES C[C@@H]1CNC(=O)c2cc3ccc(cc3n12)C(=O)Nc1cnn(Cc2ccccc2)c1 |r|
Show InChI InChI=1/C23H21N5O2/c1-15-11-24-23(30)21-9-17-7-8-18(10-20(17)28(15)21)22(29)26-19-12-25-27(14-19)13-16-5-3-2-4-6-16/h2-10,12,14-15H,11,13H2,1H3,(H,24,30)(H,26,29)/t15-/s2
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology,...

US Patent US9150577 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22V6
More data for this
Ligand-Target Pair
Matrix metallopeptidase 13 (MMP13)


(Mus musculus (Mouse))		BDBM126730
PNG
(US8785489, 5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1nc([nH]c1C)C(=O)NCc1cccnc1
Show InChI InChI=1S/C22H19N7O2/c1-12-19(28-20(25-12)21(30)24-11-14-4-3-7-23-10-14)15-5-6-17-16(8-15)9-18(27-17)22-26-13(2)29-31-22/h3-10,27H,11H2,1-2H3,(H,24,30)(H,25,28)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...

US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
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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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
Ribosomal protein S6 kinase alpha 2


(Homo sapiens (Human))		BDBM184290
PNG
(US9150577, 166)
Show SMILES CCn1c(NC(=O)c2ccc3cc4C(=O)NCCC(C)n4c3c2)nc2ccccc12
Show InChI InChI=1/C23H23N5O2/c1-3-27-18-7-5-4-6-17(18)25-23(27)26-21(29)16-9-8-15-12-20-22(30)24-11-10-14(2)28(20)19(15)13-16/h4-9,12-14H,3,10-11H2,1-2H3,(H,24,30)(H,25,26,29)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology,...

US Patent US9150577 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22V6
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))		BDBM303361
PNG
(US10138222, Example 76)
Show SMILES CN1CCC(CC1)Nc1cncc(c1)-n1cc(cn1)-c1cc(ccc1C)C(=O)NC1CC1
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Boehringer Ingelheim International GmbH

US Patent




US Patent US10138222 (2018)


BindingDB Entry DOI: 10.7270/Q2RV0QS2
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 2


(Homo sapiens (Human))		BDBM184203
PNG
(US9150577, 59)
Show SMILES Cn1c(NC(=O)c2ccc3cc4C(=O)NCC(C)(C)n4c3c2)nc2ccccc12
Show InChI InChI=1S/C22H21N5O2/c1-22(2)12-23-20(29)18-10-13-8-9-14(11-17(13)27(18)22)19(28)25-21-24-15-6-4-5-7-16(15)26(21)3/h4-11H,12H2,1-3H3,(H,23,29)(H,24,25,28)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology,...

US Patent US9150577 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22V6
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 2


(Homo sapiens (Human))		BDBM184223
PNG
(US9150577, 83)
Show SMILES CCn1c(NC(=O)c2ccc3cc4C(=O)NCC(C)n4c3c2)nc2ccccc12
Show InChI InChI=1/C22H21N5O2/c1-3-26-17-7-5-4-6-16(17)24-22(26)25-20(28)15-9-8-14-10-19-21(29)23-12-13(2)27(19)18(14)11-15/h4-11,13H,3,12H2,1-2H3,(H,23,29)(H,24,25,28)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology,...

US Patent US9150577 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22V6
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 2


(Homo sapiens (Human))		BDBM184220
PNG
(US9150577, 79)
Show SMILES CCn1c(NC(=O)c2ccc3cc4C(=O)N[C@H](C)[C@H](C)n4c3c2)nc2ccccc12 |r|
Show InChI InChI=1/C23H23N5O2/c1-4-27-18-8-6-5-7-17(18)25-23(27)26-21(29)16-10-9-15-11-20-22(30)24-13(2)14(3)28(20)19(15)12-16/h5-14H,4H2,1-3H3,(H,24,30)(H,25,26,29)/t13-,14+/s2
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology,...

US Patent US9150577 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22V6
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 2


(Homo sapiens (Human))		BDBM184259
PNG
(US9150577, 129)
Show SMILES C[C@@H]1CNC(=O)c2cc3ccc(cc3n12)C(=O)Nc1nc2ccccc2n1CCCN(C)C |r|
Show InChI InChI=1/C25H28N6O2/c1-16-15-26-24(33)22-13-17-9-10-18(14-21(17)31(16)22)23(32)28-25-27-19-7-4-5-8-20(19)30(25)12-6-11-29(2)3/h4-5,7-10,13-14,16H,6,11-12,15H2,1-3H3,(H,26,33)(H,27,28,32)/t16-/s2
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology,...

US Patent US9150577 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22V6
More data for this
Ligand-Target Pair
Matrix metallopeptidase 13 (MMP13)


(Mus musculus (Mouse))		BDBM126731
PNG
(US8785489, N-(isoxazol-5-ylmethyl)-5-methyl-4-[2-(...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1nc([nH]c1C)C(=O)NCc1ccno1
Show InChI InChI=1S/C20H17N7O3/c1-10-17(26-18(23-10)19(28)21-9-14-5-6-22-29-14)12-3-4-15-13(7-12)8-16(25-15)20-24-11(2)27-30-20/h3-8,25H,9H2,1-2H3,(H,21,28)(H,23,26)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...

US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Matrix metallopeptidase 13 (MMP13)


(Mus musculus (Mouse))		BDBM126732
PNG
(US8785489, 4-{[({4-[2-(ethoxycarbonyl)-1H-indol-5-...)
Show SMILES CCOC(=O)c1cc2cc(ccc2[nH]1)-c1ccnc(c1)C(=O)NCc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H21N3O5/c1-2-33-25(32)22-13-19-11-17(7-8-20(19)28-22)18-9-10-26-21(12-18)23(29)27-14-15-3-5-16(6-4-15)24(30)31/h3-13,28H,2,14H2,1H3,(H,27,29)(H,30,31)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...

US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
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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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
Ribosomal protein S6 kinase alpha 2


(Homo sapiens (Human))		BDBM184273
PNG
(US9150577, 143)
Show SMILES C[C@@H]1CCNC(=O)c2cc3ccc(cc3n12)C(=O)Nc1cnn(Cc2ccccc2)c1 |r|
Show InChI InChI=1/C24H23N5O2/c1-16-9-10-25-24(31)22-11-18-7-8-19(12-21(18)29(16)22)23(30)27-20-13-26-28(15-20)14-17-5-3-2-4-6-17/h2-8,11-13,15-16H,9-10,14H2,1H3,(H,25,31)(H,27,30)/t16-/s2
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology,...

US Patent US9150577 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22V6
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 2


(Homo sapiens (Human))		BDBM184202
PNG
(US9150577, 58)
Show SMILES CC1CCNC(=O)c2cc3ccc(cc3n12)C(=O)Nc1nc2ccccc2[nH]1
Show InChI InChI=1/C21H19N5O2/c1-12-8-9-22-20(28)18-10-13-6-7-14(11-17(13)26(12)18)19(27)25-21-23-15-4-2-3-5-16(15)24-21/h2-7,10-12H,8-9H2,1H3,(H,22,28)(H2,23,24,25,27)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology,...

US Patent US9150577 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22V6
More data for this
Ligand-Target Pair
Matrix metallopeptidase 13 (MMP13)


(Mus musculus (Mouse))		BDBM50361618
PNG
(CHEMBL1939876 | US8785489, 4-{[({5-[2-(ethoxycarbo...)
Show SMILES CCOC(=O)c1cc2cc(ccc2[nH]1)-c1cc(nn1C)C(=O)NCc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H22N4O5/c1-3-33-24(32)20-11-17-10-16(8-9-18(17)26-20)21-12-19(27-28(21)2)22(29)25-13-14-4-6-15(7-5-14)23(30)31/h4-12,26H,3,13H2,1-2H3,(H,25,29)(H,30,31)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...

US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Matrix metallopeptidase 13 (MMP13)


(Mus musculus (Mouse))		BDBM126733
PNG
(US8785489, 4-[({[1-methyl-5-(2-pyridin-4-yl-1H-ind...)
Show SMILES Cn1nc(cc1-c1ccc2[nH]c(cc2c1)-c1ccncc1)C(=O)NCc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C26H21N5O3/c1-31-24(14-23(30-31)25(32)28-15-16-2-4-18(5-3-16)26(33)34)19-6-7-21-20(12-19)13-22(29-21)17-8-10-27-11-9-17/h2-14,29H,15H2,1H3,(H,28,32)(H,33,34)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...

US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Matrix metallopeptidase 13 (MMP13)


(Mus musculus (Mouse))		BDBM126734
PNG
(US8785489, 4-[({[1-methyl-5-(2-pyrimidin-4-yl-1H-i...)
Show SMILES Cn1nc(cc1-c1ccc2[nH]c(cc2c1)-c1ccncn1)C(=O)NCc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H20N6O3/c1-31-23(12-22(30-31)24(32)27-13-15-2-4-16(5-3-15)25(33)34)17-6-7-19-18(10-17)11-21(29-19)20-8-9-26-14-28-20/h2-12,14,29H,13H2,1H3,(H,27,32)(H,33,34)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...

US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))		BDBM303364
PNG
(BDBM303369 | US10138222, Example 79)
Show SMILES Cc1ccc(cc1-c1cnn(c1)-c1cncc(NC2CCN(CC2)C2COC2)c1)C(=O)NC1CC1
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Boehringer Ingelheim International GmbH

US Patent




US Patent US10138222 (2018)


BindingDB Entry DOI: 10.7270/Q2RV0QS2
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 2


(Homo sapiens (Human))		BDBM184200
PNG
(US9150577, 56)
Show SMILES CC1(C)CNC(=O)c2cc3ccc(cc3n12)C(=O)Nc1nc2ccccc2[nH]1
Show InChI InChI=1S/C21H19N5O2/c1-21(2)11-22-19(28)17-9-12-7-8-13(10-16(12)26(17)21)18(27)25-20-23-14-5-3-4-6-15(14)24-20/h3-10H,11H2,1-2H3,(H,22,28)(H2,23,24,25,27)
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n/an/a 0.890n/an/an/an/a7.5n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology,...

US Patent US9150577 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22V6
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)
Matrix metallopeptidase 13 (MMP13)


(Mus musculus (Mouse))		BDBM126735
PNG
(US8785489, 5-methyl-N-[(5-methylisoxazol-3-yl)meth...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1nc([nH]c1C)C(=O)NCc1cc(C)on1
Show InChI InChI=1S/C21H19N7O3/c1-10-6-15(28-30-10)9-22-20(29)19-23-11(2)18(26-19)13-4-5-16-14(7-13)8-17(25-16)21-24-12(3)27-31-21/h4-8,25H,9H2,1-3H3,(H,22,29)(H,23,26)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...

US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))		BDBM303360
PNG
(US10138222, Example 75)
Show SMILES Cc1cc(F)c(cc1-c1cnn(c1)-c1cncc(NC2CC3CCC(C2)N3C2COC2)c1)C(=O)NC1CC1 |TLB:18:19:22.23:26|
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Boehringer Ingelheim International GmbH

US Patent




US Patent US10138222 (2018)


BindingDB Entry DOI: 10.7270/Q2RV0QS2
More data for this
Ligand-Target Pair
Matrix metallopeptidase 13 (MMP13)


(Mus musculus (Mouse))		BDBM126736
PNG
(US8785489, 5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1nc([nH]c1C)C(=O)NCc1noc(C)n1
Show InChI InChI=1S/C20H18N8O3/c1-9-17(26-18(22-9)19(29)21-8-16-24-11(3)30-28-16)12-4-5-14-13(6-12)7-15(25-14)20-23-10(2)27-31-20/h4-7,25H,8H2,1-3H3,(H,21,29)(H,22,26)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...

US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))		BDBM303438
PNG
(US10138222, Example 166)
Show SMILES Cc1ccc(cc1-c1cnn(c1)-c1cncc(NC2CCN(CC2)C2CCOC2)c1)C(=O)NC1CC1
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Boehringer Ingelheim International GmbH

US Patent




US Patent US10138222 (2018)


BindingDB Entry DOI: 10.7270/Q2RV0QS2
More data for this
Ligand-Target Pair
Matrix metallopeptidase 13 (MMP13)


(Mus musculus (Mouse))		BDBM126737
PNG
(US8785489, N-[(2-cyanopyridin-4-yl)methyl]-5-methy...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1nc([nH]c1C)C(=O)NCc1ccnc(c1)C#N
Show InChI InChI=1S/C23H18N8O2/c1-12-20(30-21(27-12)22(32)26-11-14-5-6-25-17(7-14)10-24)15-3-4-18-16(8-15)9-19(29-18)23-28-13(2)31-33-23/h3-9,29H,11H2,1-2H3,(H,26,32)(H,27,30)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...

US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))		BDBM303440
PNG
(US10138222, Example 168)
Show SMILES Cc1ccc(cc1-c1cnn(c1)-c1cncc(NC2CCN(CC3COCCO3)CC2)c1)C(=O)NC1CC1
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Boehringer Ingelheim International GmbH

US Patent




US Patent US10138222 (2018)


BindingDB Entry DOI: 10.7270/Q2RV0QS2
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))		BDBM303439
PNG
(US10138222, Example 167)
Show SMILES Cc1ccc(cc1-c1cnn(c1)-c1cncc(NC2CCN(CC3C4COCC34)CC2)c1)C(=O)NC1CC1
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Boehringer Ingelheim International GmbH

US Patent




US Patent US10138222 (2018)


BindingDB Entry DOI: 10.7270/Q2RV0QS2
More data for this
Ligand-Target Pair
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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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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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
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))		BDBM303359
PNG
(US10138222, Example 74)
Show SMILES COCCN1CCC(CC1)Nc1cncc(c1)-n1cc(cn1)-c1cc(C(=O)NC2CC2)c(F)cc1C
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Boehringer Ingelheim International GmbH

US Patent




US Patent US10138222 (2018)


BindingDB Entry DOI: 10.7270/Q2RV0QS2
More data for this
Ligand-Target Pair
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