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Compile Data Set for Download or QSAR

Found 19 hits from Abbott GmbH&Co. KG   
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
Calpain1/2


(Homo sapiens (Human))
BDBM50112833
PNG
(CHEMBL280587 | N-(1-Benzyl-2-carbamoyl-2-oxo-ethyl...)
Show SMILES NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1ccccc1C=Cc1ccc2ccccc2c1
Show InChI InChI=1S/C29H24N2O3/c30-28(33)27(32)26(19-20-8-2-1-3-9-20)31-29(34)25-13-7-6-11-23(25)17-15-21-14-16-22-10-4-5-12-24(22)18-21/h1-18,26H,19H2,(H2,30,33)(H,31,34)
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6n/an/an/an/an/an/an/an/a



Abbott GmbH&Co. KG

Curated by ChEMBL


Assay Description
Inhibition of calpain, using human mu-calpain isolated from erythrocytes and Suc-Leu-Tyr-AMC as the fluorogenic substrate


Bioorg Med Chem Lett 12: 1335-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00176-2
BindingDB Entry DOI: 10.7270/Q2W0958R
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50073850
PNG
((S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyr...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C=O
Show InChI InChI=1S/C22H26N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,14,16,19-20H,13,15H2,1-2H3,(H,23,26)(H,24,27)/t19?,20-/m0/s1
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15n/an/an/an/an/an/an/an/a



Abbott GmbH&Co. KG

Curated by ChEMBL


Assay Description
Inhibition of calpain, using human mu-calpain isolated from erythrocytes and Suc-Leu-Tyr-AMC as the fluorogenic substrate


Bioorg Med Chem Lett 12: 1335-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00176-2
BindingDB Entry DOI: 10.7270/Q2W0958R
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50112845
PNG
(CHEMBL280654 | N-(1-Benzyl-2-oxo-ethyl)-2-(2-napht...)
Show SMILES O=CC(Cc1ccccc1)NC(=O)c1ccccc1\C=C\c1ccc2ccccc2c1
Show InChI InChI=1S/C28H23NO2/c30-20-26(19-21-8-2-1-3-9-21)29-28(31)27-13-7-6-11-24(27)17-15-22-14-16-23-10-4-5-12-25(23)18-22/h1-18,20,26H,19H2,(H,29,31)/b17-15+
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15n/an/an/an/an/an/an/an/a



Abbott GmbH&Co. KG

Curated by ChEMBL


Assay Description
Inhibition of calpain, using human mu-calpain isolated from erythrocytes and Suc-Leu-Tyr-AMC as the fluorogenic substrate


Bioorg Med Chem Lett 12: 1335-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00176-2
BindingDB Entry DOI: 10.7270/Q2W0958R
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50112835
PNG
(CHEMBL282979 | N-(1-Benzyl-2-oxo-ethyl)-2-[2-(3,4-...)
Show SMILES COc1ccc(\C=C\c2ccccc2C(=O)NC(Cc2ccccc2)C=O)cc1OC
Show InChI InChI=1S/C26H25NO4/c1-30-24-15-13-20(17-25(24)31-2)12-14-21-10-6-7-11-23(21)26(29)27-22(18-28)16-19-8-4-3-5-9-19/h3-15,17-18,22H,16H2,1-2H3,(H,27,29)/b14-12+
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40n/an/an/an/an/an/an/an/a



Abbott GmbH&Co. KG

Curated by ChEMBL


Assay Description
Inhibition of calpain, using human mu-calpain isolated from erythrocytes and Suc-Leu-Tyr-AMC as the fluorogenic substrate


Bioorg Med Chem Lett 12: 1335-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00176-2
BindingDB Entry DOI: 10.7270/Q2W0958R
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50112843
PNG
(Biphenyl-2-carboxylic acid (1-benzyl-2-carbamoyl-2...)
Show SMILES NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1ccccc1-c1ccccc1
Show InChI InChI=1S/C23H20N2O3/c24-22(27)21(26)20(15-16-9-3-1-4-10-16)25-23(28)19-14-8-7-13-18(19)17-11-5-2-6-12-17/h1-14,20H,15H2,(H2,24,27)(H,25,28)
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40n/an/an/an/an/an/an/an/a



Abbott GmbH&Co. KG

Curated by ChEMBL


Assay Description
Inhibition of calpain, using human mu-calpain isolated from erythrocytes and Suc-Leu-Tyr-AMC as the fluorogenic substrate


Bioorg Med Chem Lett 12: 1335-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00176-2
BindingDB Entry DOI: 10.7270/Q2W0958R
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50112846
PNG
(CHEMBL28203 | N-(1-Benzyl-2-oxo-ethyl)-2-phenoxy-b...)
Show SMILES O=CC(Cc1ccccc1)NC(=O)c1ccccc1Oc1ccccc1
Show InChI InChI=1S/C22H19NO3/c24-16-18(15-17-9-3-1-4-10-17)23-22(25)20-13-7-8-14-21(20)26-19-11-5-2-6-12-19/h1-14,16,18H,15H2,(H,23,25)
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50n/an/an/an/an/an/an/an/a



Abbott GmbH&Co. KG

Curated by ChEMBL


Assay Description
Inhibition of calpain, using human mu-calpain isolated from erythrocytes and Suc-Leu-Tyr-AMC as the fluorogenic substrate


Bioorg Med Chem Lett 12: 1335-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00176-2
BindingDB Entry DOI: 10.7270/Q2W0958R
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50112844
PNG
(CHEMBL27036 | N-(1-Benzyl-2-oxo-ethyl)-2-(naphthal...)
Show SMILES O=CC(Cc1ccccc1)NC(=O)c1ccccc1OCc1ccc2ccccc2c1
Show InChI InChI=1S/C27H23NO3/c29-18-24(17-20-8-2-1-3-9-20)28-27(30)25-12-6-7-13-26(25)31-19-21-14-15-22-10-4-5-11-23(22)16-21/h1-16,18,24H,17,19H2,(H,28,30)
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50n/an/an/an/an/an/an/an/a



Abbott GmbH&Co. KG

Curated by ChEMBL


Assay Description
Inhibition of calpain, using human mu-calpain isolated from erythrocytes and Suc-Leu-Tyr-AMC as the fluorogenic substrate


Bioorg Med Chem Lett 12: 1335-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00176-2
BindingDB Entry DOI: 10.7270/Q2W0958R
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50112832
PNG
(CHEMBL441599 | N-(1-Benzyl-2-carbamoyl-2-oxo-ethyl...)
Show SMILES COc1ccc(C=Cc2ccccc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)cc1OC
Show InChI InChI=1S/C27H26N2O5/c1-33-23-15-13-19(17-24(23)34-2)12-14-20-10-6-7-11-21(20)27(32)29-22(25(30)26(28)31)16-18-8-4-3-5-9-18/h3-15,17,22H,16H2,1-2H3,(H2,28,31)(H,29,32)
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80n/an/an/an/an/an/an/an/a



Abbott GmbH&Co. KG

Curated by ChEMBL


Assay Description
Inhibition of calpain, using human mu-calpain isolated from erythrocytes and Suc-Leu-Tyr-AMC as the fluorogenic substrate


Bioorg Med Chem Lett 12: 1335-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00176-2
BindingDB Entry DOI: 10.7270/Q2W0958R
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50112842
PNG
(Biphenyl-2-carboxylic acid (1-benzyl-2-oxo-ethyl)-...)
Show SMILES O=CC(Cc1ccccc1)NC(=O)c1ccccc1-c1ccccc1
Show InChI InChI=1S/C22H19NO2/c24-16-19(15-17-9-3-1-4-10-17)23-22(25)21-14-8-7-13-20(21)18-11-5-2-6-12-18/h1-14,16,19H,15H2,(H,23,25)
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90n/an/an/an/an/an/an/an/a



Abbott GmbH&Co. KG

Curated by ChEMBL


Assay Description
Inhibition of calpain, using human mu-calpain isolated from erythrocytes and Suc-Leu-Tyr-AMC as the fluorogenic substrate


Bioorg Med Chem Lett 12: 1335-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00176-2
BindingDB Entry DOI: 10.7270/Q2W0958R
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM50112833
PNG
(CHEMBL280587 | N-(1-Benzyl-2-carbamoyl-2-oxo-ethyl...)
Show SMILES NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1ccccc1C=Cc1ccc2ccccc2c1
Show InChI InChI=1S/C29H24N2O3/c30-28(33)27(32)26(19-20-8-2-1-3-9-20)31-29(34)25-13-7-6-11-23(25)17-15-21-14-16-22-10-4-5-12-24(22)18-21/h1-18,26H,19H2,(H2,30,33)(H,31,34)
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99n/an/an/an/an/an/an/an/a



Abbott GmbH&Co. KG

Curated by ChEMBL


Assay Description
Inhibition of cathepsin B


Bioorg Med Chem Lett 12: 1335-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00176-2
BindingDB Entry DOI: 10.7270/Q2W0958R
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50112839
PNG
(CHEMBL26631 | N-(1-Benzyl-2-oxo-ethyl)-2-styryl-be...)
Show SMILES O=CC(Cc1ccccc1)NC(=O)c1ccccc1\C=C\c1ccccc1
Show InChI InChI=1S/C24H21NO2/c26-18-22(17-20-11-5-2-6-12-20)25-24(27)23-14-8-7-13-21(23)16-15-19-9-3-1-4-10-19/h1-16,18,22H,17H2,(H,25,27)/b16-15+
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140n/an/an/an/an/an/an/an/a



Abbott GmbH&Co. KG

Curated by ChEMBL


Assay Description
Inhibition of calpain, using human mu-calpain isolated from erythrocytes and Suc-Leu-Tyr-AMC as the fluorogenic substrate


Bioorg Med Chem Lett 12: 1335-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00176-2
BindingDB Entry DOI: 10.7270/Q2W0958R
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50112837
PNG
(CHEMBL281731 | N-(1-Benzyl-2-oxo-ethyl)-2-naphthal...)
Show SMILES O=CC(Cc1ccccc1)NC(=O)c1ccccc1Cc1ccc2ccccc2c1
Show InChI InChI=1S/C27H23NO2/c29-19-25(18-20-8-2-1-3-9-20)28-27(30)26-13-7-6-12-24(26)17-21-14-15-22-10-4-5-11-23(22)16-21/h1-16,19,25H,17-18H2,(H,28,30)
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200n/an/an/an/an/an/an/an/a



Abbott GmbH&Co. KG

Curated by ChEMBL


Assay Description
Inhibition of calpain, using human mu-calpain isolated from erythrocytes and Suc-Leu-Tyr-AMC as the fluorogenic substrate


Bioorg Med Chem Lett 12: 1335-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00176-2
BindingDB Entry DOI: 10.7270/Q2W0958R
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50112836
PNG
(2-Benzoyl-N-(1-benzyl-2-oxo-ethyl)-benzamide | CHE...)
Show SMILES O=CC(Cc1ccccc1)NC(=O)c1ccccc1C(=O)c1ccccc1
Show InChI InChI=1S/C23H19NO3/c25-16-19(15-17-9-3-1-4-10-17)24-23(27)21-14-8-7-13-20(21)22(26)18-11-5-2-6-12-18/h1-14,16,19H,15H2,(H,24,27)
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230n/an/an/an/an/an/an/an/a



Abbott GmbH&Co. KG

Curated by ChEMBL


Assay Description
Inhibition of calpain, using human mu-calpain isolated from erythrocytes and Suc-Leu-Tyr-AMC as the fluorogenic substrate


Bioorg Med Chem Lett 12: 1335-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00176-2
BindingDB Entry DOI: 10.7270/Q2W0958R
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50112840
PNG
(CHEMBL26870 | N-(1-Benzyl-2-oxo-ethyl)-2-phenethyl...)
Show SMILES O=CC(Cc1ccccc1)NC(=O)c1ccccc1CCc1ccccc1
Show InChI InChI=1S/C24H23NO2/c26-18-22(17-20-11-5-2-6-12-20)25-24(27)23-14-8-7-13-21(23)16-15-19-9-3-1-4-10-19/h1-14,18,22H,15-17H2,(H,25,27)
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280n/an/an/an/an/an/an/an/a



Abbott GmbH&Co. KG

Curated by ChEMBL


Assay Description
Inhibition of calpain, using human mu-calpain isolated from erythrocytes and Suc-Leu-Tyr-AMC as the fluorogenic substrate


Bioorg Med Chem Lett 12: 1335-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00176-2
BindingDB Entry DOI: 10.7270/Q2W0958R
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50112847
PNG
(2-Benzyl-N-(1-benzyl-2-oxo-ethyl)-benzamide | CHEM...)
Show SMILES O=CC(Cc1ccccc1)NC(=O)c1ccccc1Cc1ccccc1
Show InChI InChI=1S/C23H21NO2/c25-17-21(16-19-11-5-2-6-12-19)24-23(26)22-14-8-7-13-20(22)15-18-9-3-1-4-10-18/h1-14,17,21H,15-16H2,(H,24,26)
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370n/an/an/an/an/an/an/an/a



Abbott GmbH&Co. KG

Curated by ChEMBL


Assay Description
Inhibition of calpain, using human mu-calpain isolated from erythrocytes and Suc-Leu-Tyr-AMC as the fluorogenic substrate


Bioorg Med Chem Lett 12: 1335-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00176-2
BindingDB Entry DOI: 10.7270/Q2W0958R
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50112841
PNG
(CHEMBL280652 | N-(1-Benzyl-2-oxo-ethyl)-2-phenoxym...)
Show SMILES O=CC(Cc1ccccc1)NC(=O)c1ccccc1COc1ccccc1
Show InChI InChI=1S/C23H21NO3/c25-16-20(15-18-9-3-1-4-10-18)24-23(26)22-14-8-7-11-19(22)17-27-21-12-5-2-6-13-21/h1-14,16,20H,15,17H2,(H,24,26)
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450n/an/an/an/an/an/an/an/a



Abbott GmbH&Co. KG

Curated by ChEMBL


Assay Description
Inhibition of calpain, using human mu-calpain isolated from erythrocytes and Suc-Leu-Tyr-AMC as the fluorogenic substrate


Bioorg Med Chem Lett 12: 1335-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00176-2
BindingDB Entry DOI: 10.7270/Q2W0958R
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50112834
PNG
(CHEMBL27250 | N-(1-Benzyl-2-oxo-ethyl)-2-phenyleth...)
Show SMILES O=CC(Cc1ccccc1)NC(=O)c1ccccc1C#Cc1ccccc1
Show InChI InChI=1S/C24H19NO2/c26-18-22(17-20-11-5-2-6-12-20)25-24(27)23-14-8-7-13-21(23)16-15-19-9-3-1-4-10-19/h1-14,18,22H,17H2,(H,25,27)
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450n/an/an/an/an/an/an/an/a



Abbott GmbH&Co. KG

Curated by ChEMBL


Assay Description
Inhibition of calpain, using human mu-calpain isolated from erythrocytes and Suc-Leu-Tyr-AMC as the fluorogenic substrate


Bioorg Med Chem Lett 12: 1335-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00176-2
BindingDB Entry DOI: 10.7270/Q2W0958R
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50112838
PNG
(CHEMBL281874 | N-(1-Benzyl-2-oxo-ethyl)-benzamide)
Show SMILES O=CC(Cc1ccccc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C16H15NO2/c18-12-15(11-13-7-3-1-4-8-13)17-16(19)14-9-5-2-6-10-14/h1-10,12,15H,11H2,(H,17,19)
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1.08E+3n/an/an/an/an/an/an/an/a



Abbott GmbH&Co. KG

Curated by ChEMBL


Assay Description
Inhibition of calpain, using human mu-calpain isolated from erythrocytes and Suc-Leu-Tyr-AMC as the fluorogenic substrate


Bioorg Med Chem Lett 12: 1335-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00176-2
BindingDB Entry DOI: 10.7270/Q2W0958R
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50112833
PNG
(CHEMBL280587 | N-(1-Benzyl-2-carbamoyl-2-oxo-ethyl...)
Show SMILES NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1ccccc1C=Cc1ccc2ccccc2c1
Show InChI InChI=1S/C29H24N2O3/c30-28(33)27(32)26(19-20-8-2-1-3-9-20)31-29(34)25-13-7-6-11-23(25)17-15-21-14-16-22-10-4-5-12-24(22)18-21/h1-18,26H,19H2,(H2,30,33)(H,31,34)
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6.10E+3n/an/an/an/an/an/an/an/a



Abbott GmbH&Co. KG

Curated by ChEMBL


Assay Description
The compound was evaluated for inhibition of cathepsin L


Bioorg Med Chem Lett 12: 1335-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00176-2
BindingDB Entry DOI: 10.7270/Q2W0958R
More data for this
Ligand-Target Pair