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Compile Data Set for Download or QSAR

Found 211 hits from Boehringer Ingelheim Pharmaceutical   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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=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
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
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50249132
PNG
((4-((1H-imidazol-2-yl)methyl)piperidin-1-yl)(4'-fl...)
Show SMILES Fc1ccc(cc1)-c1ccc(cc1)C(=O)N1CCC(Cc2ncc[nH]2)CC1
Show InChI InChI=1S/C22H22FN3O/c23-20-7-5-18(6-8-20)17-1-3-19(4-2-17)22(27)26-13-9-16(10-14-26)15-21-24-11-12-25-21/h1-8,11-12,16H,9-10,13-15H2,(H,24,25)
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n/an/a 0.200n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT2B receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux ...


Bioorg Med Chem Lett 19: 2206-10 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.126
BindingDB Entry DOI: 10.7270/Q20Z735D
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50249483
PNG
(1-(biphenyl-4-ylsulfonyl)-4-(1H-imidazol-2-yl)pipe...)
Show SMILES O=S(=O)(N1CCC(CC1)c1ncc[nH]1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C20H21N3O2S/c24-26(25,23-14-10-18(11-15-23)20-21-12-13-22-20)19-8-6-17(7-9-19)16-4-2-1-3-5-16/h1-9,12-13,18H,10-11,14-15H2,(H,21,22)
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n/an/a 0.300n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT2B receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux ...


Bioorg Med Chem Lett 19: 2206-10 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.126
BindingDB Entry DOI: 10.7270/Q20Z735D
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=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
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50249464
PNG
((4-((1H-imidazol-2-yl)methyl)piperidin-1-yl)(biphe...)
Show SMILES O=C(N1CCC(Cc2ncc[nH]2)CC1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C22H23N3O/c26-22(20-8-6-19(7-9-20)18-4-2-1-3-5-18)25-14-10-17(11-15-25)16-21-23-12-13-24-21/h1-9,12-13,17H,10-11,14-16H2,(H,23,24)
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n/an/a 0.400n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT2B receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux ...


Bioorg Med Chem Lett 19: 2206-10 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.126
BindingDB Entry DOI: 10.7270/Q20Z735D
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=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
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
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
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
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
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50249131
PNG
(1-(4'-fluorobiphenyl-4-ylsulfonyl)-4-(1H-imidazol-...)
Show SMILES Fc1ccc(cc1)-c1ccc(cc1)S(=O)(=O)N1CCC(CC1)c1ncc[nH]1
Show InChI InChI=1S/C20H20FN3O2S/c21-18-5-1-15(2-6-18)16-3-7-19(8-4-16)27(25,26)24-13-9-17(10-14-24)20-22-11-12-23-20/h1-8,11-12,17H,9-10,13-14H2,(H,22,23)
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n/an/a 0.600n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT2B receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux ...


Bioorg Med Chem Lett 19: 2206-10 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.126
BindingDB Entry DOI: 10.7270/Q20Z735D
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50249134
PNG
(4-(4-fluoronaphthalen-1-yl)-6-isopropylpyrimidin-2...)
Show SMILES CC(C)c1cc(nc(N)n1)-c1ccc(F)c2ccccc12
Show InChI InChI=1S/C17H16FN3/c1-10(2)15-9-16(21-17(19)20-15)13-7-8-14(18)12-6-4-3-5-11(12)13/h3-10H,1-2H3,(H2,19,20,21)
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n/an/a 0.700n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT2B receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux ...


Bioorg Med Chem Lett 19: 2206-10 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.126
BindingDB Entry DOI: 10.7270/Q20Z735D
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=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
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))
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=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))
BDBM50401818
PNG
(CHEMBL2207587)
Show SMILES O=C(N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N)c1csc(c1)-c1ccccc1
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))
BDBM50401760
PNG
(CHEMBL2207568)
Show SMILES C[C@](NC(=O)c1ccsc1)(C1CCCCC1)c1cn(nn1)C1(CC1)C#N
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
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50249486
PNG
((4-(1H-imidazol-2-yl)piperidin-1-yl)(4'-fluorobiph...)
Show SMILES Fc1ccc(cc1)-c1ccc(cc1)C(=O)N1CCC(CC1)c1ncc[nH]1
Show InChI InChI=1S/C21H20FN3O/c22-19-7-5-16(6-8-19)15-1-3-18(4-2-15)21(26)25-13-9-17(10-14-25)20-23-11-12-24-20/h1-8,11-12,17H,9-10,13-14H2,(H,23,24)
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n/an/a 1.10n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT2B receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux ...


Bioorg Med Chem Lett 19: 2206-10 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.126
BindingDB Entry DOI: 10.7270/Q20Z735D
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=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
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
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
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50249176
PNG
(2-(1-(biphenyl-4-ylsulfonyl)piperidin-4-yl)-1H-ben...)
Show SMILES O=S(=O)(N1CCC(CC1)c1nc2ccccc2[nH]1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C24H23N3O2S/c28-30(29,21-12-10-19(11-13-21)18-6-2-1-3-7-18)27-16-14-20(15-17-27)24-25-22-8-4-5-9-23(22)26-24/h1-13,20H,14-17H2,(H,25,26)
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n/an/a 1.90n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT2B receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux ...


Bioorg Med Chem Lett 19: 2206-10 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.126
BindingDB Entry DOI: 10.7270/Q20Z735D
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
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
Mitogen-activated protein kinase 9


(Homo sapiens (human))
BDBM50215054
PNG
(1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(6...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C35H38N6O2/c1-24-9-13-27(14-10-24)41-33(21-32(39-41)35(2,3)4)38-34(42)37-31-16-15-28(29-7-5-6-8-30(29)31)25-11-12-26(36-22-25)23-40-17-19-43-20-18-40/h5-16,21-22H,17-20,23H2,1-4H3,(H2,37,38,42)
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n/an/a 2n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of Jnk2


Bioorg Med Chem Lett 17: 4242-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.042
BindingDB Entry DOI: 10.7270/Q27S7NHZ
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
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
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
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50249482
PNG
((4-((1H-benzo[d]imidazol-2-yl)methyl)piperidin-1-y...)
Show SMILES O=C(N1CCC(Cc2nc3ccccc3[nH]2)CC1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C26H25N3O/c30-26(22-12-10-21(11-13-22)20-6-2-1-3-7-20)29-16-14-19(15-17-29)18-25-27-23-8-4-5-9-24(23)28-25/h1-13,19H,14-18H2,(H,27,28)
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Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT2B receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux ...


Bioorg Med Chem Lett 19: 2206-10 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.126
BindingDB Entry DOI: 10.7270/Q20Z735D
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50249462
PNG
((4-(1H-imidazol-2-yl)piperidin-1-yl)(biphenyl-4-yl...)
Show SMILES O=C(N1CCC(CC1)c1ncc[nH]1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C21H21N3O/c25-21(24-14-10-18(11-15-24)20-22-12-13-23-20)19-8-6-17(7-9-19)16-4-2-1-3-5-16/h1-9,12-13,18H,10-11,14-15H2,(H,22,23)
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n/an/a 2.40n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT2B receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux ...


Bioorg Med Chem Lett 19: 2206-10 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.126
BindingDB Entry DOI: 10.7270/Q20Z735D
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50249126
PNG
((4-(1H-benzo[d]imidazol-2-yl)piperidin-1-yl)(biphe...)
Show SMILES O=C(N1CCC(CC1)c1nc2ccccc2[nH]1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C25H23N3O/c29-25(21-12-10-19(11-13-21)18-6-2-1-3-7-18)28-16-14-20(15-17-28)24-26-22-8-4-5-9-23(22)27-24/h1-13,20H,14-17H2,(H,26,27)
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n/an/a 2.40n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT2B receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux ...


Bioorg Med Chem Lett 19: 2206-10 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.126
BindingDB Entry DOI: 10.7270/Q20Z735D
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50249128
PNG
((4-(1H-benzo[d]imidazol-2-yl)piperidin-1-yl)(2-phe...)
Show SMILES O=C(N1CCC(CC1)c1nc2ccccc2[nH]1)c1cnc(nc1)-c1ccccc1
Show InChI InChI=1S/C23H21N5O/c29-23(18-14-24-21(25-15-18)16-6-2-1-3-7-16)28-12-10-17(11-13-28)22-26-19-8-4-5-9-20(19)27-22/h1-9,14-15,17H,10-13H2,(H,26,27)
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n/an/a 2.5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT2B receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux ...


Bioorg Med Chem Lett 19: 2206-10 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.126
BindingDB Entry DOI: 10.7270/Q20Z735D
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
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
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
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=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
Mitogen-activated protein kinase 9


(Homo sapiens (human))
BDBM50277623
PNG
(CHEMBL451523 | N-(5-tert-butyl-2-methoxy-3-(3-(4-(...)
Show SMILES COc1c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc(cc1NS(C)(=O)=O)C(C)(C)C
Show InChI InChI=1S/C33H39N5O5S/c1-33(2,3)23-18-29(31(42-4)30(19-23)37-44(5,40)41)36-32(39)35-28-13-12-25(26-8-6-7-9-27(26)28)22-10-11-24(34-20-22)21-38-14-16-43-17-15-38/h6-13,18-20,37H,14-17,21H2,1-5H3,(H2,35,36,39)
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n/an/a 3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of JNK2alpha2 (unknown origin) by by exchange curve binding kinetic analysis


Bioorg Med Chem Lett 19: 2386-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.104
BindingDB Entry DOI: 10.7270/Q22N525R
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
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
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
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50249427
PNG
((4-(1H-benzo[d]imidazol-2-yl)piperidin-1-yl)(4'-me...)
Show SMILES COc1ccc(cc1)-c1ccc(cc1)C(=O)N1CCC(CC1)c1nc2ccccc2[nH]1
Show InChI InChI=1S/C26H25N3O2/c1-31-22-12-10-19(11-13-22)18-6-8-21(9-7-18)26(30)29-16-14-20(15-17-29)25-27-23-4-2-3-5-24(23)28-25/h2-13,20H,14-17H2,1H3,(H,27,28)
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n/an/a 3.40n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT2B receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux ...


Bioorg Med Chem Lett 19: 2206-10 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.126
BindingDB Entry DOI: 10.7270/Q20Z735D
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50249180
PNG
(5-((4-(6-chlorothieno[2,3-d]pyrimidin-4-ylamino)pi...)
Show SMILES Fc1ccc(CN2CCC(CC2)Nc2ncnc3sc(Cl)cc23)cc1C#N
Show InChI InChI=1S/C19H17ClFN5S/c20-17-8-15-18(23-11-24-19(15)27-17)25-14-3-5-26(6-4-14)10-12-1-2-16(21)13(7-12)9-22/h1-2,7-8,11,14H,3-6,10H2,(H,23,24,25)
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n/an/a 3.5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT2B receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux ...


Bioorg Med Chem Lett 19: 2206-10 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.126
BindingDB Entry DOI: 10.7270/Q20Z735D
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
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
Cathepsin S


(Homo sapiens (Human))
BDBM50401808
PNG
(CHEMBL2207153)
Show SMILES C[C@](NCc1ccccc1)(C1CCCCC1)c1cn(nn1)C1(CC1)C#N
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
Serotonin receptor (2b and 2c)


(Homo sapiens (human))
BDBM50249129
PNG
((4-(1H-benzo[d]imidazol-2-yl)piperidin-1-yl)(3-met...)
Show SMILES COc1cc(ccc1C(=O)N1CCC(CC1)c1nc2ccccc2[nH]1)-c1ccccc1
Show InChI InChI=1S/C26H25N3O2/c1-31-24-17-20(18-7-3-2-4-8-18)11-12-21(24)26(30)29-15-13-19(14-16-29)25-27-22-9-5-6-10-23(22)28-25/h2-12,17,19H,13-16H2,1H3,(H,27,28)
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n/an/a 4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT2B receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux ...


Bioorg Med Chem Lett 19: 2206-10 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.126
BindingDB Entry DOI: 10.7270/Q20Z735D
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
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
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
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
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
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
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
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
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
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
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