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Compile Data Set for Download or QSAR

Found 742 hits with Last Name = 'heim-riether' and Initial = 'a'   
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
Show InChI InChI=1/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+/s2
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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
Show InChI InChI=1/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-/s2
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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
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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n/an/a 0.200n/an/an/an/an/an/a



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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n/an/a 0.200n/an/an/an/an/an/a



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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n/an/a 0.200n/an/an/an/an/an/a



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))
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
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
Show InChI InChI=1/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+/s2
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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
C-C chemokine receptor type 10


(Homo sapiens (Human))
BDBM50198921
PNG
(CHEMBL3889627)
Show SMILES CC1CCN(CC1)C(=O)C(CCn1cccc1C#N)NS(=O)(=O)c1cccc2[nH]ccc12
Show InChI InChI=1/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3
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n/an/a 0.398n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR10 expressed in CHOK1 cells coexpressing aequorin/Galphaq assessed as inhibition of CCL27-dependent calcium flux in p...


Bioorg Med Chem Lett 26: 5277-5283 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.047
BindingDB Entry DOI: 10.7270/Q2KD20WF
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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n/an/a 0.400n/an/an/an/an/an/a



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))
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
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
Show InChI InChI=1/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-/s2
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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))
BDBM50401814
PNG
(CHEMBL2207591)
Show SMILES O=C(Nc1ccc(cc1)C(=O)N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N)C1CC1
Show InChI InChI=1/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-/s2
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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))
BDBM50401765
PNG
(CHEMBL2207563)
Show SMILES C[C@@H](C#N)n1cc(nn1)[C@@](C)(NC(=O)c1ccsc1)[C@H]1CC[C@H](C)CC1
Show InChI InChI=1/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-/s2
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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
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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n/an/a 0.600n/an/an/an/an/an/a



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))
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
Show InChI InChI=1/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+/s2
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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))
BDBM50401835
PNG
(CHEMBL2207570)
Show SMILES C[C@H](C#N)n1cc(nn1)[C@@](C)(NC(=O)c1ccsc1)C1CCCCC1
Show InChI InChI=1/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+/s2
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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))
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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n/an/a 0.700n/an/an/an/an/an/a



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
Show InChI InChI=1/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-/s2
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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
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50311570
PNG
(2-(6-(4-(4-aminopyrimidin-2-yloxy)piperidin-1-yl)-...)
Show SMILES Nc1ccnc(OC2CCN(CC2)c2ncnc(Oc3ccccc3C#N)c2F)n1
Show InChI InChI=1S/C20H18FN7O2/c21-17-18(25-12-26-19(17)30-15-4-2-1-3-13(15)11-22)28-9-6-14(7-10-28)29-20-24-8-5-16(23)27-20/h1-5,8,12,14H,6-7,9-10H2,(H2,23,24,27)
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n/an/a 0.700n/an/an/an/an/an/a



Princ

Curated by ChEMBL


Assay Description
Inhibition of human dCK


Bioorg Med Chem Lett 19: 6780-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.082
BindingDB Entry DOI: 10.7270/Q2HM58K9
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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n/an/a 0.700n/an/an/an/an/an/a



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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n/an/a 0.800n/an/an/an/an/an/a



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))
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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n/an/a 0.800n/an/an/an/an/an/a



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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n/an/a 0.800n/an/an/an/an/an/a



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))
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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n/an/a 0.900n/an/an/an/an/an/a



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))
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
Cathepsin S


(Homo sapiens (Human))
BDBM50401770
PNG
(CHEMBL1236882)
Show SMILES CN1CCC(CC1)(NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)C#N
Show InChI InChI=1/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-/s2
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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))
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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n/an/a 0.950n/an/an/an/an/an/a



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
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM118757
PNG
(US8674113, 14)
Show SMILES Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)NC3CC(F)(F)C3)c(cc12)N1CCC(CC1)C(F)(F)F
Show InChI InChI=1S/C31H35Cl2F5N6O2/c1-29(2,3)27(46)39-15-16-5-6-20(32)25(24(16)33)42-28-41-21-11-19(26(45)40-18-13-30(34,35)14-18)22(12-23(21)43(28)4)44-9-7-17(8-10-44)31(36,37)38/h5-6,11-12,17-18H,7-10,13-15H2,1-4H3,(H,39,46)(H,40,45)(H,41,42)
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n/an/a 1n/an/an/an/a7.425



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The aim of this assay is to determine the affinity of a test compound for the mPGES-1 enzyme. 47 μl of recombinant human mPGES-1 (0.5 μg p...


US Patent US8674113 (2014)


BindingDB Entry DOI: 10.7270/Q2708035
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM118851
PNG
(US8674113, 108)
Show SMILES Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)N[C@H]3CC[C@@H](CC3)C(F)(F)F)c(cc12)N1CCN(CC1)C1CC1
Show InChI InChI=1/C35H44Cl2F3N7O2/c1-34(2,3)32(49)41-19-20-5-12-25(36)30(29(20)37)44-33-43-26-17-24(31(48)42-22-8-6-21(7-9-22)35(38,39)40)27(18-28(26)45(33)4)47-15-13-46(14-16-47)23-10-11-23/h5,12,17-18,21-23H,6-11,13-16,19H2,1-4H3,(H,41,49)(H,42,48)(H,43,44)/t21-,22-
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n/an/a 1n/an/an/an/a7.425



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The aim of this assay is to determine the affinity of a test compound for the mPGES-1 enzyme. 47 μl of recombinant human mPGES-1 (0.5 μg p...


US Patent US8674113 (2014)


BindingDB Entry DOI: 10.7270/Q2708035
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
Show InChI InChI=1/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-/s2
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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
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM118850
PNG
(US8674113, 107)
Show SMILES CN(CC1(C)CC1)c1cc2n(C)c(Nc3c(Cl)ccc(CNC(=O)C(C)(C)C)c3Cl)nc2cc1C(=O)N[C@H]1CC[C@@H](CC1)C(F)(F)F
Show InChI InChI=1/C34H43Cl2F3N6O2/c1-32(2,3)30(47)40-17-19-7-12-23(35)28(27(19)36)43-31-42-24-15-22(29(46)41-21-10-8-20(9-11-21)34(37,38)39)25(16-26(24)45(31)6)44(5)18-33(4)13-14-33/h7,12,15-16,20-21H,8-11,13-14,17-18H2,1-6H3,(H,40,47)(H,41,46)(H,42,43)/t20-,21-
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n/an/a 1n/an/an/an/a7.425



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The aim of this assay is to determine the affinity of a test compound for the mPGES-1 enzyme. 47 μl of recombinant human mPGES-1 (0.5 μg p...


US Patent US8674113 (2014)


BindingDB Entry DOI: 10.7270/Q2708035
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM118846
PNG
(US8674113, 103)
Show SMILES CN(CC#C)c1cc2n(C)c(Nc3c(Cl)ccc(CNC(=O)C(C)(C)C)c3Cl)nc2cc1C(=O)N[C@H]1CC[C@@H](CC1)C(F)(F)F
Show InChI InChI=1/C32H37Cl2F3N6O2/c1-7-14-42(5)24-16-25-23(15-21(24)28(44)39-20-11-9-19(10-12-20)32(35,36)37)40-30(43(25)6)41-27-22(33)13-8-18(26(27)34)17-38-29(45)31(2,3)4/h1,8,13,15-16,19-20H,9-12,14,17H2,2-6H3,(H,38,45)(H,39,44)(H,40,41)/t19-,20-
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n/an/a 1n/an/an/an/a7.425



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The aim of this assay is to determine the affinity of a test compound for the mPGES-1 enzyme. 47 μl of recombinant human mPGES-1 (0.5 μg p...


US Patent US8674113 (2014)


BindingDB Entry DOI: 10.7270/Q2708035
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM118842
PNG
(US8674113, 99)
Show SMILES Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)N[C@H]3CC[C@@H](CC3)C(F)(F)F)c(cc12)N1CC(C1)OC(F)F
Show InChI InChI=1/C32H37Cl2F5N6O3/c1-31(2,3)28(47)40-13-16-5-10-21(33)26(25(16)34)43-30-42-22-11-20(27(46)41-18-8-6-17(7-9-18)32(37,38)39)23(12-24(22)44(30)4)45-14-19(15-45)48-29(35)36/h5,10-12,17-19,29H,6-9,13-15H2,1-4H3,(H,40,47)(H,41,46)(H,42,43)/t17-,18-
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n/an/a 1n/an/an/an/a7.425



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The aim of this assay is to determine the affinity of a test compound for the mPGES-1 enzyme. 47 μl of recombinant human mPGES-1 (0.5 μg p...


US Patent US8674113 (2014)


BindingDB Entry DOI: 10.7270/Q2708035
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM118819
PNG
(US8674113, 76)
Show SMILES CC(C)(C)C(=O)NCc1ccc(Cl)c(Nc2nc3cc(C(=O)NCC(F)(F)C(F)(F)F)c(cc3n2CC(F)F)N2CCC(CC2)C(F)(F)F)c1Cl
Show InChI InChI=1S/C31H32Cl2F10N6O2/c1-28(2,3)26(51)44-12-15-4-5-18(32)24(23(15)33)47-27-46-19-10-17(25(50)45-14-29(36,37)31(41,42)43)20(11-21(19)49(27)13-22(34)35)48-8-6-16(7-9-48)30(38,39)40/h4-5,10-11,16,22H,6-9,12-14H2,1-3H3,(H,44,51)(H,45,50)(H,46,47)
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n/an/a 1n/an/an/an/a7.425



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The aim of this assay is to determine the affinity of a test compound for the mPGES-1 enzyme. 47 μl of recombinant human mPGES-1 (0.5 μg p...


US Patent US8674113 (2014)


BindingDB Entry DOI: 10.7270/Q2708035
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM118818
PNG
(US8674113, 75)
Show SMILES CC(C)(C)C(=O)NCc1ccc(Cl)c(Nc2nc3cc(C(=O)N[C@H]4CC[C@@H](CC4)C(F)(F)F)c(cc3n2CC(F)F)N2CCC(CC2)C(F)(F)F)c1Cl
Show InChI InChI=1/C35H40Cl2F8N6O2/c1-33(2,3)31(53)46-16-18-4-9-23(36)29(28(18)37)49-32-48-24-14-22(30(52)47-21-7-5-19(6-8-21)34(40,41)42)25(15-26(24)51(32)17-27(38)39)50-12-10-20(11-13-50)35(43,44)45/h4,9,14-15,19-21,27H,5-8,10-13,16-17H2,1-3H3,(H,46,53)(H,47,52)(H,48,49)/t19-,21-
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n/an/a 1n/an/an/an/a7.425



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The aim of this assay is to determine the affinity of a test compound for the mPGES-1 enzyme. 47 μl of recombinant human mPGES-1 (0.5 μg p...


US Patent US8674113 (2014)


BindingDB Entry DOI: 10.7270/Q2708035
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM118814
PNG
(US8674113, 71)
Show SMILES CC(C)(C)C(=O)NCc1ccc(Cl)c(Nc2nc3cc(C(=O)N[C@H]4CC[C@@H](CC4)C(F)(F)F)c(cc3n2CC(F)F)N2CCOCC2)c1Cl
Show InChI InChI=1/C33H39Cl2F5N6O3/c1-32(2,3)30(48)41-16-18-4-9-22(34)28(27(18)35)44-31-43-23-14-21(29(47)42-20-7-5-19(6-8-20)33(38,39)40)24(45-10-12-49-13-11-45)15-25(23)46(31)17-26(36)37/h4,9,14-15,19-20,26H,5-8,10-13,16-17H2,1-3H3,(H,41,48)(H,42,47)(H,43,44)/t19-,20-
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n/an/a 1n/an/an/an/a7.425



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The aim of this assay is to determine the affinity of a test compound for the mPGES-1 enzyme. 47 μl of recombinant human mPGES-1 (0.5 μg p...


US Patent US8674113 (2014)


BindingDB Entry DOI: 10.7270/Q2708035
More data for this
Ligand-Target Pair
C-C chemokine receptor type 10


(Homo sapiens (Human))
BDBM50198921
PNG
(CHEMBL3889627)
Show SMILES CC1CCN(CC1)C(=O)C(CCn1cccc1C#N)NS(=O)(=O)c1cccc2[nH]ccc12
Show InChI InChI=1/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3
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n/an/a 1n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR10 expressed in mouse BA/F3 cells assessed as inhibition of human CCL27-dependent chemotaxis


Bioorg Med Chem Lett 26: 5277-5283 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.047
BindingDB Entry DOI: 10.7270/Q2KD20WF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 10


(Homo sapiens (Human))
BDBM50198921
PNG
(CHEMBL3889627)
Show SMILES CC1CCN(CC1)C(=O)C(CCn1cccc1C#N)NS(=O)(=O)c1cccc2[nH]ccc12
Show InChI InChI=1/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3
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n/an/a 1n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR10 expressed in CHOK1 cells coexpressing aequorin/Galphaq assessed as inhibition of human CCL28-dependent calcium flu...


Bioorg Med Chem Lett 26: 5277-5283 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.047
BindingDB Entry DOI: 10.7270/Q2KD20WF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 10


(Homo sapiens (Human))
BDBM50198921
PNG
(CHEMBL3889627)
Show SMILES CC1CCN(CC1)C(=O)C(CCn1cccc1C#N)NS(=O)(=O)c1cccc2[nH]ccc12
Show InChI InChI=1/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR10 expressed in CHOK1 cells coexpressing aequorin/Galphaq assessed as inhibition of human CCL27-dependent calcium flu...


Bioorg Med Chem Lett 26: 5277-5283 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.047
BindingDB Entry DOI: 10.7270/Q2KD20WF
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
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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n/an/a 1n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of human MMP13 expressed in Escherichia coli after 30 mins by fluorimetry


J Med Chem 54: 8174-87 (2011)


Article DOI: 10.1021/jm201129m
BindingDB Entry DOI: 10.7270/Q2C53M9C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM118803
PNG
(US8674113, 60 | US8674113, 61)
Show SMILES Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)NC3CCC(F)(F)CC3)c(cc12)N1CCC(CC1)C(F)(F)F
Show InChI InChI=1S/C33H39Cl2F5N6O2/c1-31(2,3)29(48)41-17-18-5-6-22(34)27(26(18)35)44-30-43-23-15-21(28(47)42-20-7-11-32(36,37)12-8-20)24(16-25(23)45(30)4)46-13-9-19(10-14-46)33(38,39)40/h5-6,15-16,19-20H,7-14,17H2,1-4H3,(H,41,48)(H,42,47)(H,43,44)
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n/an/a 1n/an/an/an/a7.425



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The aim of this assay is to determine the affinity of a test compound for the mPGES-1 enzyme. 47 μl of recombinant human mPGES-1 (0.5 μg p...


US Patent US8674113 (2014)


BindingDB Entry DOI: 10.7270/Q2708035
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
Show InChI InChI=1/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-/s2
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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
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50311564
PNG
(2-(6-(4-(4-amino-5-fluoropyrimidin-2-yloxy)piperid...)
Show SMILES Nc1nc(OC2CCN(CC2)c2ncnc(Oc3ccccc3C#N)c2F)ncc1F
Show InChI InChI=1S/C20H17F2N7O2/c21-14-10-25-20(28-17(14)24)30-13-5-7-29(8-6-13)18-16(22)19(27-11-26-18)31-15-4-2-1-3-12(15)9-23/h1-4,10-11,13H,5-8H2,(H2,24,25,28)
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n/an/a 1n/an/an/an/an/an/a



Princ

Curated by ChEMBL


Assay Description
Inhibition of human dCK


Bioorg Med Chem Lett 19: 6780-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.082
BindingDB Entry DOI: 10.7270/Q2HM58K9
More data for this
Ligand-Target Pair
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50311568
PNG
(3-(6-(4-(4-amino-5-fluoropyrimidin-2-yloxy)piperid...)
Show SMILES COc1ccc(cc1Oc1ncnc(N2CCC(CC2)Oc2ncc(F)c(N)n2)c1F)C#N
Show InChI InChI=1S/C21H19F2N7O3/c1-31-15-3-2-12(9-24)8-16(15)33-20-17(23)19(27-11-28-20)30-6-4-13(5-7-30)32-21-26-10-14(22)18(25)29-21/h2-3,8,10-11,13H,4-7H2,1H3,(H2,25,26,29)
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n/an/a 1n/an/an/an/an/an/a



Princ

Curated by ChEMBL


Assay Description
Inhibition of human dCK


Bioorg Med Chem Lett 19: 6780-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.082
BindingDB Entry DOI: 10.7270/Q2HM58K9
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM118800
PNG
(US8674113, 57)
Show SMILES Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)c(cc12)N1CCC(CC1)C(F)(F)F
Show InChI InChI=1S/C34H34Cl2F6N6O3/c1-32(2,3)30(50)43-17-18-5-10-23(35)28(27(18)36)46-31-45-24-15-22(29(49)44-20-6-8-21(9-7-20)51-34(40,41)42)25(16-26(24)47(31)4)48-13-11-19(12-14-48)33(37,38)39/h5-10,15-16,19H,11-14,17H2,1-4H3,(H,43,50)(H,44,49)(H,45,46)
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n/an/a 1n/an/an/an/a7.425



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The aim of this assay is to determine the affinity of a test compound for the mPGES-1 enzyme. 47 μl of recombinant human mPGES-1 (0.5 μg p...


US Patent US8674113 (2014)


BindingDB Entry DOI: 10.7270/Q2708035
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM118799
PNG
(US8674113, 56)
Show SMILES Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3ccc(Cl)c(F)c3)c(cc12)N1CCC(CC1)C(F)(F)F
Show InChI InChI=1S/C33H33Cl3F4N6O2/c1-32(2,3)30(48)41-16-17-5-7-22(35)28(27(17)36)44-31-43-24-14-20(29(47)42-19-6-8-21(34)23(37)13-19)25(15-26(24)45(31)4)46-11-9-18(10-12-46)33(38,39)40/h5-8,13-15,18H,9-12,16H2,1-4H3,(H,41,48)(H,42,47)(H,43,44)
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n/an/a 1n/an/an/an/a7.425



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The aim of this assay is to determine the affinity of a test compound for the mPGES-1 enzyme. 47 μl of recombinant human mPGES-1 (0.5 μg p...


US Patent US8674113 (2014)


BindingDB Entry DOI: 10.7270/Q2708035
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM118782
PNG
(US8674113, 39)
Show SMILES CC(NC(=O)c1cc2nc(Nc3c(Cl)ccc(CNC(=O)C(C)(C)C)c3Cl)n(C)c2cc1N1CCC(F)(F)C1)C(F)(F)F
Show InChI InChI=1/C28H31Cl2F5N6O2/c1-14(28(33,34)35)37-23(42)16-10-18-20(11-19(16)41-9-8-27(31,32)13-41)40(5)25(38-18)39-22-17(29)7-6-15(21(22)30)12-36-24(43)26(2,3)4/h6-7,10-11,14H,8-9,12-13H2,1-5H3,(H,36,43)(H,37,42)(H,38,39)
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n/an/a 1n/an/an/an/a7.425



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The aim of this assay is to determine the affinity of a test compound for the mPGES-1 enzyme. 47 μl of recombinant human mPGES-1 (0.5 μg p...


US Patent US8674113 (2014)


BindingDB Entry DOI: 10.7270/Q2708035
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM118808
PNG
(US8674113, 65)
Show SMILES Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3ccc(F)c(Cl)c3)c(cc12)N1CC2CC2C1
Show InChI InChI=1/C32H32Cl3FN6O2/c1-32(2,3)30(44)37-13-16-5-7-21(33)28(27(16)35)40-31-39-24-11-20(29(43)38-19-6-8-23(36)22(34)10-19)25(12-26(24)41(31)4)42-14-17-9-18(17)15-42/h5-8,10-12,17-18H,9,13-15H2,1-4H3,(H,37,44)(H,38,43)(H,39,40)
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n/an/a 1n/an/an/an/a7.425



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The aim of this assay is to determine the affinity of a test compound for the mPGES-1 enzyme. 47 μl of recombinant human mPGES-1 (0.5 μg p...


US Patent US8674113 (2014)


BindingDB Entry DOI: 10.7270/Q2708035
More data for this
Ligand-Target Pair
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