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Compile Data Set for Download or QSAR

Found 105 hits with Last Name = 'donkor' and Initial = 'io'   
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
Calpain small subunit 1


(Sus scrofa)
BDBM50137938
PNG
(CHEMBL177469 | {(S)-1-[2-(N'-Benzyl-hydrazinocarbo...)
Show SMILES CC(C)CC(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NNCc1ccccc1
Show InChI InChI=1S/C31H36N4O5/c1-22(2)18-27(34-31(39)40-21-25-16-10-5-11-17-25)29(37)33-26(19-23-12-6-3-7-13-23)28(36)30(38)35-32-20-24-14-8-4-9-15-24/h3-17,22,26-27,32H,18-21H2,1-2H3,(H,33,37)(H,34,39)(H,35,38)/t26-,27?/m0/s1
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4.70n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity of the compound against porcine erythrocyte calpain I was determined


J Med Chem 47: 72-9 (2003)


Article DOI: 10.1021/jm0301336
BindingDB Entry DOI: 10.7270/Q2ZP45KD
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM23865
PNG
(3-[(2S)-2-[1-(9H-fluoren-9-yl)acetamido]-4-methylp...)
Show SMILES CC(C)C[C@H](NC(=O)CC1c2ccccc2-c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)C(O)=O |r|
Show InChI InChI=1S/C31H32N2O5/c1-19(2)16-27(30(36)33-26(29(35)31(37)38)17-20-10-4-3-5-11-20)32-28(34)18-25-23-14-8-6-12-21(23)22-13-7-9-15-24(22)25/h3-15,19,25-27H,16-18H2,1-2H3,(H,32,34)(H,33,36)(H,37,38)/t26?,27-/m0/s1
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8 -45.7n/an/an/an/an/a7.422



University of Tennessee Health Science Center



Assay Description
Assays were initiated by addition of CaCl2, and the increase in fluorescence (ex @370 nm, em @440 nm) was monitored. MDL28170 and buffer with 2% DMSO...


J Med Chem 51: 4346-50 (2008)


Article DOI: 10.1021/jm800182c
BindingDB Entry DOI: 10.7270/Q2542KW0
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM23866
PNG
(MDL28170 | Z-Val-Phe-CHO | benzyl N-[(1S)-2-methyl...)
Show SMILES CC(C)C(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)
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10 -45.2n/an/an/an/an/a7.422



University of Tennessee Health Science Center



Assay Description
Assays were initiated by addition of CaCl2, and the increase in fluorescence (ex @370 nm, em @440 nm) was monitored. MDL28170 and buffer with 2% DMSO...


J Med Chem 51: 4346-50 (2008)


Article DOI: 10.1021/jm800182c
BindingDB Entry DOI: 10.7270/Q2542KW0
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50193489
PNG
((R)-1-(4-nitrophenylsulfonyl)-N-((R,S)-1-oxo-3-phe...)
Show SMILES [O-][N+](=O)c1ccc(cc1)S(=O)(=O)N1CCC[C@@H]1C(=O)NC(Cc1ccccc1)C=O
Show InChI InChI=1S/C20H21N3O6S/c24-14-16(13-15-5-2-1-3-6-15)21-20(25)19-7-4-12-22(19)30(28,29)18-10-8-17(9-11-18)23(26)27/h1-3,5-6,8-11,14,16,19H,4,7,12-13H2,(H,21,25)/t16?,19-/m1/s1
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20n/an/an/an/an/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of porcine erythrocyte mu calpain


J Med Chem 49: 5282-90 (2006)


Article DOI: 10.1021/jm050849w
BindingDB Entry DOI: 10.7270/Q20C4VC6
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50180411
PNG
(CHEMBL206243 | benzyl 2-(((S)-1-oxo-3-phenylpropan...)
Show SMILES CC(C)C(C(=O)N[C@@H](Cc1ccccc1)C=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C22H25NO4/c1-16(2)20(22(26)27-15-18-11-7-4-8-12-18)21(25)23-19(14-24)13-17-9-5-3-6-10-17/h3-12,14,16,19-20H,13,15H2,1-2H3,(H,23,25)/t19-,20?/m0/s1
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20n/an/an/an/an/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of cathepsin B from human brain


Bioorg Med Chem Lett 16: 1965-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.068
BindingDB Entry DOI: 10.7270/Q22F7N1P
More data for this
Ligand-Target Pair
Calpain small subunit 1


(Sus scrofa)
BDBM50124028
PNG
((S)-4-Methyl-2-(toluene-4-sulfonylamino)-pentanoic...)
Show SMILES CC(C)C[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)NC(Cc1ccccc1)C=O
Show InChI InChI=1S/C22H28N2O4S/c1-16(2)13-21(24-29(27,28)20-11-9-17(3)10-12-20)22(26)23-19(15-25)14-18-7-5-4-6-8-18/h4-12,15-16,19,21,24H,13-14H2,1-3H3,(H,23,26)/t19?,21-/m0/s1
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20n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Compound tested for inhibition of porcine calpain I


Bioorg Med Chem Lett 13: 783-4 (2003)


BindingDB Entry DOI: 10.7270/Q2PN950V
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50193501
PNG
((R)-1-(4-iodophenylsulfonyl)-N-((R,S)-1-oxo-3-phen...)
Show SMILES Ic1ccc(cc1)S(=O)(=O)N1CCC[C@@H]1C(=O)NC(Cc1ccccc1)C=O
Show InChI InChI=1S/C20H21IN2O4S/c21-16-8-10-18(11-9-16)28(26,27)23-12-4-7-19(23)20(25)22-17(14-24)13-15-5-2-1-3-6-15/h1-3,5-6,8-11,14,17,19H,4,7,12-13H2,(H,22,25)/t17?,19-/m1/s1
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33n/an/an/an/an/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of porcine erythrocyte mu calpain


J Med Chem 49: 5282-90 (2006)


Article DOI: 10.1021/jm050849w
BindingDB Entry DOI: 10.7270/Q20C4VC6
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50193494
PNG
((R)-1-(4-methoxyphenylsulfonyl)-N-((R,S)-1-oxo-3-p...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@@H]1C(=O)NC(Cc1ccccc1)C=O
Show InChI InChI=1S/C21H24N2O5S/c1-28-18-9-11-19(12-10-18)29(26,27)23-13-5-8-20(23)21(25)22-17(15-24)14-16-6-3-2-4-7-16/h2-4,6-7,9-12,15,17,20H,5,8,13-14H2,1H3,(H,22,25)/t17?,20-/m1/s1
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37n/an/an/an/an/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of porcine erythrocyte mu calpain


J Med Chem 49: 5282-90 (2006)


Article DOI: 10.1021/jm050849w
BindingDB Entry DOI: 10.7270/Q20C4VC6
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM23859
PNG
(3-[(2S)-2-[1-(adamantan-1-yl)acetamido]-4-methylpe...)
Show SMILES CC(C)C[C@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)NC(Cc1ccccc1)C(=O)C(O)=O |r,TLB:16:11:18:15.14.17,16:15:11.12.10:18,THB:14:13:10:15.16.17,14:15:10:13.12.18|
Show InChI InChI=1S/C28H38N2O5/c1-17(2)8-23(26(33)30-22(25(32)27(34)35)12-18-6-4-3-5-7-18)29-24(31)16-28-13-19-9-20(14-28)11-21(10-19)15-28/h3-7,17,19-23H,8-16H2,1-2H3,(H,29,31)(H,30,33)(H,34,35)/t19?,20?,21?,22?,23-,28?/m0/s1
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41 -41.7n/an/an/an/an/a7.422



University of Tennessee Health Science Center



Assay Description
Assays were initiated by addition of CaCl2, and the increase in fluorescence (ex @370 nm, em @440 nm) was monitored. MDL28170 and buffer with 2% DMSO...


J Med Chem 51: 4346-50 (2008)


Article DOI: 10.1021/jm800182c
BindingDB Entry DOI: 10.7270/Q2542KW0
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50193509
PNG
((S)-3-(4-iodophenylsulfonyl)-N-((R,S)-1-oxo-3-phen...)
Show SMILES Ic1ccc(cc1)S(=O)(=O)N1CSC[C@@H]1C(=O)NC(Cc1ccccc1)C=O
Show InChI InChI=1S/C19H19IN2O4S2/c20-15-6-8-17(9-7-15)28(25,26)22-13-27-12-18(22)19(24)21-16(11-23)10-14-4-2-1-3-5-14/h1-9,11,16,18H,10,12-13H2,(H,21,24)/t16?,18-/m1/s1
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42n/an/an/an/an/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of porcine erythrocyte mu calpain


J Med Chem 49: 5282-90 (2006)


Article DOI: 10.1021/jm050849w
BindingDB Entry DOI: 10.7270/Q20C4VC6
More data for this
Ligand-Target Pair
Calpain small subunit 1


(Sus scrofa)
BDBM50101321
PNG
(CHEMBL299750 | [(S)-1-((S)-1-Benzyl-2-benzyloxycar...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NOCc1ccccc1
Show InChI InChI=1S/C31H35N3O6/c1-22(2)18-27(33-31(38)39-20-24-14-8-4-9-15-24)29(36)32-26(19-23-12-6-3-7-13-23)28(35)30(37)34-40-21-25-16-10-5-11-17-25/h3-17,22,26-27H,18-21H2,1-2H3,(H,32,36)(H,33,38)(H,34,37)/t26-,27-/m0/s1
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45n/an/an/an/an/an/an/an/a



The University of Tennessee

Curated by ChEMBL


Assay Description
Binding affinity of the compound was evaluated against porcine erythrocyte Calpain 1 at the S1 subsite of the enzyme


Bioorg Med Chem Lett 11: 1753-5 (2001)


BindingDB Entry DOI: 10.7270/Q26972V8
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM23857
PNG
(3-[(2S)-2-(3-cyclohexylpropanamido)-4-methylpentan...)
Show SMILES CC(C)C[C@H](NC(=O)CCC1CCCCC1)C(=O)NC(Cc1ccccc1)C(=O)C(O)=O |r|
Show InChI InChI=1S/C25H36N2O5/c1-17(2)15-21(26-22(28)14-13-18-9-5-3-6-10-18)24(30)27-20(23(29)25(31)32)16-19-11-7-4-8-12-19/h4,7-8,11-12,17-18,20-21H,3,5-6,9-10,13-16H2,1-2H3,(H,26,28)(H,27,30)(H,31,32)/t20?,21-/m0/s1
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50 -41.3n/an/an/an/an/a7.422



University of Tennessee Health Science Center



Assay Description
Assays were initiated by addition of CaCl2, and the increase in fluorescence (ex @370 nm, em @440 nm) was monitored. MDL28170 and buffer with 2% DMSO...


J Med Chem 51: 4346-50 (2008)


Article DOI: 10.1021/jm800182c
BindingDB Entry DOI: 10.7270/Q2542KW0
More data for this
Ligand-Target Pair
Calpain small subunit 1


(Sus scrofa)
BDBM50137939
PNG
(CHEMBL366793 | {(S)-3-Methyl-1-[2-oxo-2-phenethylc...)
Show SMILES CC(C)CC(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C32H37N3O5/c1-23(2)20-28(35-32(39)40-22-26-16-10-5-11-17-26)30(37)34-27(21-25-14-8-4-9-15-25)29(36)31(38)33-19-18-24-12-6-3-7-13-24/h3-17,23,27-28H,18-22H2,1-2H3,(H,33,38)(H,34,37)(H,35,39)/t27-,28?/m0/s1
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54n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity of the compound against porcine erythrocyte calpain I was determined


J Med Chem 47: 72-9 (2003)


Article DOI: 10.1021/jm0301336
BindingDB Entry DOI: 10.7270/Q2ZP45KD
More data for this
Ligand-Target Pair
Calpain small subunit 1


(Sus scrofa)
BDBM50101317
PNG
(CHEMBL301598 | [(S)-1-((S)-1-Benzyl-2-ethoxycarbam...)
Show SMILES CCONC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C26H33N3O6/c1-4-35-29-25(32)23(30)21(16-19-11-7-5-8-12-19)27-24(31)22(15-18(2)3)28-26(33)34-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,27,31)(H,28,33)(H,29,32)/t21-,22-/m0/s1
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62n/an/an/an/an/an/an/an/a



The University of Tennessee

Curated by ChEMBL


Assay Description
Binding affinity of the compound was evaluated against porcine erythrocyte Calpain 1 at the S1 subsite of the enzyme


Bioorg Med Chem Lett 11: 1753-5 (2001)


BindingDB Entry DOI: 10.7270/Q26972V8
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM23863
PNG
(3-[(2S)-2-(3,3-diphenylpropanamido)-4-methylpentan...)
Show SMILES CC(C)C[C@H](NC(=O)CC(c1ccccc1)c1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(O)=O |r|
Show InChI InChI=1S/C31H34N2O5/c1-21(2)18-27(30(36)33-26(29(35)31(37)38)19-22-12-6-3-7-13-22)32-28(34)20-25(23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,21,25-27H,18-20H2,1-2H3,(H,32,34)(H,33,36)(H,37,38)/t26?,27-/m0/s1
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63 -40.7n/an/an/an/an/a7.422



University of Tennessee Health Science Center



Assay Description
Assays were initiated by addition of CaCl2, and the increase in fluorescence (ex @370 nm, em @440 nm) was monitored. MDL28170 and buffer with 2% DMSO...


J Med Chem 51: 4346-50 (2008)


Article DOI: 10.1021/jm800182c
BindingDB Entry DOI: 10.7270/Q2542KW0
More data for this
Ligand-Target Pair
Calpain small subunit 1


(Sus scrofa)
BDBM50124032
PNG
(3-(Toluene-4-sulfonyl)-thiazolidine-2-carboxylic a...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCSC1C(=O)NC(Cc1ccccc1)C=O
Show InChI InChI=1S/C20H22N2O4S2/c1-15-7-9-18(10-8-15)28(25,26)22-11-12-27-20(22)19(24)21-17(14-23)13-16-5-3-2-4-6-16/h2-10,14,17,20H,11-13H2,1H3,(H,21,24)
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70n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Compound tested for inhibition of porcine Calpain 1


Bioorg Med Chem Lett 13: 783-4 (2003)


BindingDB Entry DOI: 10.7270/Q2PN950V
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50124028
PNG
((S)-4-Methyl-2-(toluene-4-sulfonylamino)-pentanoic...)
Show SMILES CC(C)C[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)NC(Cc1ccccc1)C=O
Show InChI InChI=1S/C22H28N2O4S/c1-16(2)13-21(24-29(27,28)20-11-9-17(3)10-12-20)22(26)23-19(15-25)14-18-7-5-4-6-8-18/h4-12,15-16,19,21,24H,13-14H2,1-3H3,(H,23,26)/t19?,21-/m0/s1
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70n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Compound tested for inhibition of human liver cathepsin B


Bioorg Med Chem Lett 13: 783-4 (2003)


BindingDB Entry DOI: 10.7270/Q2PN950V
More data for this
Ligand-Target Pair
Calpain small subunit 1


(Sus scrofa)
BDBM50093805
PNG
(CHEMBL416281 | [(S)-1-((S)-1-Benzyl-2-oxo-2-phenet...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C32H37N3O5/c1-23(2)20-28(35-32(39)40-22-26-16-10-5-11-17-26)30(37)34-27(21-25-14-8-4-9-15-25)29(36)31(38)33-19-18-24-12-6-3-7-13-24/h3-17,23,27-28H,18-22H2,1-2H3,(H,33,38)(H,34,37)(H,35,39)/t27-,28-/m0/s1
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70n/an/an/an/an/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
The compound was evaluated for inhibition of Calpain 1 from porcine erythrocytes


Bioorg Med Chem Lett 10: 2497-500 (2001)


BindingDB Entry DOI: 10.7270/Q2QF8S4Z
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50193503
PNG
((4S)-N-(1-oxo-3-phenylpropan-2-yl)-3-tosylthiazoli...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CSC[C@@H]1C(=O)NC(Cc1ccccc1)C=O
Show InChI InChI=1S/C20H22N2O4S2/c1-15-7-9-18(10-8-15)28(25,26)22-14-27-13-19(22)20(24)21-17(12-23)11-16-5-3-2-4-6-16/h2-10,12,17,19H,11,13-14H2,1H3,(H,21,24)/t17?,19-/m1/s1
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70n/an/an/an/an/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of porcine erythrocyte mu calpain


J Med Chem 49: 5282-90 (2006)


Article DOI: 10.1021/jm050849w
BindingDB Entry DOI: 10.7270/Q20C4VC6
More data for this
Ligand-Target Pair
Calpain small subunit 1


(Sus scrofa)
BDBM50093805
PNG
(CHEMBL416281 | [(S)-1-((S)-1-Benzyl-2-oxo-2-phenet...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C32H37N3O5/c1-23(2)20-28(35-32(39)40-22-26-16-10-5-11-17-26)30(37)34-27(21-25-14-8-4-9-15-25)29(36)31(38)33-19-18-24-12-6-3-7-13-24/h3-17,23,27-28H,18-22H2,1-2H3,(H,33,38)(H,34,37)(H,35,39)/t27-,28-/m0/s1
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72n/an/an/an/an/an/an/an/a



The University of Tennessee

Curated by ChEMBL


Assay Description
Binding affinity of the compound was evaluated against porcine erythrocyte Calpain 1 at the S1 subsite of the enzyme


Bioorg Med Chem Lett 11: 1753-5 (2001)


BindingDB Entry DOI: 10.7270/Q26972V8
More data for this
Ligand-Target Pair
Calpain small subunit 1


(Sus scrofa)
BDBM50137932
PNG
(CHEMBL177592 | {(S)-1-[2-((R)-1-Hydrazinomethyl-2-...)
Show SMILES CC(C)CC(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)N[C@@H](CNN)Cc1ccccc1
Show InChI InChI=1S/C33H41N5O5/c1-23(2)18-29(38-33(42)43-22-26-16-10-5-11-17-26)31(40)37-28(20-25-14-8-4-9-15-25)30(39)32(41)36-27(21-35-34)19-24-12-6-3-7-13-24/h3-17,23,27-29,35H,18-22,34H2,1-2H3,(H,36,41)(H,37,40)(H,38,42)/t27-,28+,29?/m1/s1
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74n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity of the compound against porcine erythrocyte calpain I was determined


J Med Chem 47: 72-9 (2003)


Article DOI: 10.1021/jm0301336
BindingDB Entry DOI: 10.7270/Q2ZP45KD
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50193502
PNG
((S)-3-(4-bromophenylsulfonyl)-N-((R,S)-1-oxo-3-phe...)
Show SMILES Brc1ccc(cc1)S(=O)(=O)N1CSC[C@@H]1C(=O)NC(Cc1ccccc1)C=O
Show InChI InChI=1S/C19H19BrN2O4S2/c20-15-6-8-17(9-7-15)28(25,26)22-13-27-12-18(22)19(24)21-16(11-23)10-14-4-2-1-3-5-14/h1-9,11,16,18H,10,12-13H2,(H,21,24)/t16?,18-/m1/s1
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74n/an/an/an/an/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of porcine erythrocyte mu calpain


J Med Chem 49: 5282-90 (2006)


Article DOI: 10.1021/jm050849w
BindingDB Entry DOI: 10.7270/Q20C4VC6
More data for this
Ligand-Target Pair
Calpain small subunit 1


(Sus scrofa)
BDBM50124029
PNG
(1-(Toluene-4-sulfonyl)-pyrrolidine-2-carboxylic ac...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C=O
Show InChI InChI=1S/C21H24N2O4S/c1-16-9-11-19(12-10-16)28(26,27)23-13-5-8-20(23)21(25)22-18(15-24)14-17-6-3-2-4-7-17/h2-4,6-7,9-12,15,18,20H,5,8,13-14H2,1H3,(H,22,25)
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80n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Compound tested for inhibition of porcine Calpain 1


Bioorg Med Chem Lett 13: 783-4 (2003)


BindingDB Entry DOI: 10.7270/Q2PN950V
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50244952
PNG
((S)-2-ethyl-N-(1-oxo-3-phenylpropan-2-yl)-2-(3-phe...)
Show SMILES CCC(CC)(NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C=O |r|
Show InChI InChI=1S/C24H30N2O3/c1-3-24(4-2,26-22(28)16-15-19-11-7-5-8-12-19)23(29)25-21(18-27)17-20-13-9-6-10-14-20/h5-14,18,21H,3-4,15-17H2,1-2H3,(H,25,29)(H,26,28)/t21-/m0/s1
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80n/an/an/an/an/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of pig erythrocyte mu-calpain


Bioorg Med Chem Lett 18: 4806-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.094
BindingDB Entry DOI: 10.7270/Q2V987W2
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50193507
PNG
((2R)-N-(1-oxo-3-phenylpropan-2-yl)-1-tosylpyrrolid...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCC[C@@H]1C(=O)NC(Cc1ccccc1)C=O
Show InChI InChI=1S/C21H24N2O4S/c1-16-9-11-19(12-10-16)28(26,27)23-13-5-8-20(23)21(25)22-18(15-24)14-17-6-3-2-4-7-17/h2-4,6-7,9-12,15,18,20H,5,8,13-14H2,1H3,(H,22,25)/t18?,20-/m1/s1
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81n/an/an/an/an/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of porcine erythrocyte mu calpain


J Med Chem 49: 5282-90 (2006)


Article DOI: 10.1021/jm050849w
BindingDB Entry DOI: 10.7270/Q20C4VC6
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50193490
PNG
((S)-3-(4-chlorophenylsulfonyl)-N-((R,S)-1-oxo-3-ph...)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N1CSC[C@@H]1C(=O)NC(Cc1ccccc1)C=O
Show InChI InChI=1S/C19H19ClN2O4S2/c20-15-6-8-17(9-7-15)28(25,26)22-13-27-12-18(22)19(24)21-16(11-23)10-14-4-2-1-3-5-14/h1-9,11,16,18H,10,12-13H2,(H,21,24)/t16?,18-/m1/s1
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90n/an/an/an/an/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of porcine erythrocyte mu calpain


J Med Chem 49: 5282-90 (2006)


Article DOI: 10.1021/jm050849w
BindingDB Entry DOI: 10.7270/Q20C4VC6
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50193502
PNG
((S)-3-(4-bromophenylsulfonyl)-N-((R,S)-1-oxo-3-phe...)
Show SMILES Brc1ccc(cc1)S(=O)(=O)N1CSC[C@@H]1C(=O)NC(Cc1ccccc1)C=O
Show InChI InChI=1S/C19H19BrN2O4S2/c20-15-6-8-17(9-7-15)28(25,26)22-13-27-12-18(22)19(24)21-16(11-23)10-14-4-2-1-3-5-14/h1-9,11,16,18H,10,12-13H2,(H,21,24)/t16?,18-/m1/s1
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90n/an/an/an/an/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B


J Med Chem 49: 5282-90 (2006)


Article DOI: 10.1021/jm050849w
BindingDB Entry DOI: 10.7270/Q20C4VC6
More data for this
Ligand-Target Pair
Calpain small subunit 1


(Sus scrofa)
BDBM50101322
PNG
(CHEMBL432121 | [(S)-1-((S)-1-Benzyl-2-oxo-2-propyl...)
Show SMILES CCCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C27H35N3O5/c1-4-15-28-26(33)24(31)22(17-20-11-7-5-8-12-20)29-25(32)23(16-19(2)3)30-27(34)35-18-21-13-9-6-10-14-21/h5-14,19,22-23H,4,15-18H2,1-3H3,(H,28,33)(H,29,32)(H,30,34)/t22-,23-/m0/s1
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107n/an/an/an/an/an/an/an/a



The University of Tennessee

Curated by ChEMBL


Assay Description
Binding affinity of the compound was evaluated against porcine erythrocyte Calpain 1 at the S1 subsite of the enzyme


Bioorg Med Chem Lett 11: 1753-5 (2001)


BindingDB Entry DOI: 10.7270/Q26972V8
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM23861
PNG
(3-[(2S)-2-(1,1-diphenylacetamido)-4-methylpentanam...)
Show SMILES CC(C)C[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(O)=O |r|
Show InChI InChI=1S/C30H32N2O5/c1-20(2)18-25(28(34)31-24(27(33)30(36)37)19-21-12-6-3-7-13-21)32-29(35)26(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20,24-26H,18-19H2,1-2H3,(H,31,34)(H,32,35)(H,36,37)/t24?,25-/m0/s1
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108 -39.4n/an/an/an/an/a7.422



University of Tennessee Health Science Center



Assay Description
Assays were initiated by addition of CaCl2, and the increase in fluorescence (ex @370 nm, em @440 nm) was monitored. MDL28170 and buffer with 2% DMSO...


J Med Chem 51: 4346-50 (2008)


Article DOI: 10.1021/jm800182c
BindingDB Entry DOI: 10.7270/Q2542KW0
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50193495
PNG
((S)-3-(4-fluorophenylsulfonyl)-N-((R,S)-1-oxo-3-ph...)
Show SMILES Fc1ccc(cc1)S(=O)(=O)N1CSC[C@@H]1C(=O)NC(Cc1ccccc1)C=O
Show InChI InChI=1S/C19H19FN2O4S2/c20-15-6-8-17(9-7-15)28(25,26)22-13-27-12-18(22)19(24)21-16(11-23)10-14-4-2-1-3-5-14/h1-9,11,16,18H,10,12-13H2,(H,21,24)/t16?,18-/m1/s1
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110n/an/an/an/an/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of porcine erythrocyte mu calpain


J Med Chem 49: 5282-90 (2006)


Article DOI: 10.1021/jm050849w
BindingDB Entry DOI: 10.7270/Q20C4VC6
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50193509
PNG
((S)-3-(4-iodophenylsulfonyl)-N-((R,S)-1-oxo-3-phen...)
Show SMILES Ic1ccc(cc1)S(=O)(=O)N1CSC[C@@H]1C(=O)NC(Cc1ccccc1)C=O
Show InChI InChI=1S/C19H19IN2O4S2/c20-15-6-8-17(9-7-15)28(25,26)22-13-27-12-18(22)19(24)21-16(11-23)10-14-4-2-1-3-5-14/h1-9,11,16,18H,10,12-13H2,(H,21,24)/t16?,18-/m1/s1
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110n/an/an/an/an/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B


J Med Chem 49: 5282-90 (2006)


Article DOI: 10.1021/jm050849w
BindingDB Entry DOI: 10.7270/Q20C4VC6
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50193503
PNG
((4S)-N-(1-oxo-3-phenylpropan-2-yl)-3-tosylthiazoli...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CSC[C@@H]1C(=O)NC(Cc1ccccc1)C=O
Show InChI InChI=1S/C20H22N2O4S2/c1-15-7-9-18(10-8-15)28(25,26)22-14-27-13-19(22)20(24)21-17(12-23)11-16-5-3-2-4-6-16/h2-10,12,17,19H,11,13-14H2,1H3,(H,21,24)/t17?,19-/m1/s1
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119n/an/an/an/an/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B


J Med Chem 49: 5282-90 (2006)


Article DOI: 10.1021/jm050849w
BindingDB Entry DOI: 10.7270/Q20C4VC6
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50180418
PNG
(CHEMBL378702 | benzyl 2-(((S)-1-oxo-3-phenylpropan...)
Show SMILES CC(C)CC(C(=O)N[C@@H](Cc1ccccc1)C=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H27NO4/c1-17(2)13-21(23(27)28-16-19-11-7-4-8-12-19)22(26)24-20(15-25)14-18-9-5-3-6-10-18/h3-12,15,17,20-21H,13-14,16H2,1-2H3,(H,24,26)/t20-,21?/m0/s1
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120n/an/an/an/an/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of cathepsin B from human brain


Bioorg Med Chem Lett 16: 1965-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.068
BindingDB Entry DOI: 10.7270/Q22F7N1P
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50193504
PNG
((R)-1-(4-bromophenylsulfonyl)-N-((R,S)-1-oxo-3-phe...)
Show SMILES Brc1ccc(cc1)S(=O)(=O)N1CCC[C@@H]1C(=O)NC(Cc1ccccc1)C=O
Show InChI InChI=1S/C20H21BrN2O4S/c21-16-8-10-18(11-9-16)28(26,27)23-12-4-7-19(23)20(25)22-17(14-24)13-15-5-2-1-3-6-15/h1-3,5-6,8-11,14,17,19H,4,7,12-13H2,(H,22,25)/t17?,19-/m1/s1
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128n/an/an/an/an/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of porcine erythrocyte mu calpain


J Med Chem 49: 5282-90 (2006)


Article DOI: 10.1021/jm050849w
BindingDB Entry DOI: 10.7270/Q20C4VC6
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50193497
PNG
((R)-1-(4-chlorophenylsulfonyl)-N-((R,S)-1-oxo-3-ph...)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N1CCC[C@@H]1C(=O)NC(Cc1ccccc1)C=O
Show InChI InChI=1S/C20H21ClN2O4S/c21-16-8-10-18(11-9-16)28(26,27)23-12-4-7-19(23)20(25)22-17(14-24)13-15-5-2-1-3-6-15/h1-3,5-6,8-11,14,17,19H,4,7,12-13H2,(H,22,25)/t17?,19-/m1/s1
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141n/an/an/an/an/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of porcine erythrocyte mu calpain


J Med Chem 49: 5282-90 (2006)


Article DOI: 10.1021/jm050849w
BindingDB Entry DOI: 10.7270/Q20C4VC6
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50069792
PNG
((2S)-2-[(2S)-2-acetamido-4-methylpentanamido]-N-[(...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C=O |r|
Show InChI InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1
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150n/an/an/an/an/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B


Bioorg Med Chem Lett 18: 4806-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.094
BindingDB Entry DOI: 10.7270/Q2V987W2
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50069792
PNG
((2S)-2-[(2S)-2-acetamido-4-methylpentanamido]-N-[(...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C=O |r|
Show InChI InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1
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190n/an/an/an/an/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of pig erythrocyte mu-calpain


Bioorg Med Chem Lett 18: 4806-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.094
BindingDB Entry DOI: 10.7270/Q2V987W2
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50193506
PNG
((R)-1-(naphthalen-1-ylsulfonyl)-N-((R,S)-1-oxo-3-p...)
Show SMILES O=CC(Cc1ccccc1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1cccc2ccccc12
Show InChI InChI=1S/C24H24N2O4S/c27-17-20(16-18-8-2-1-3-9-18)25-24(28)22-13-7-15-26(22)31(29,30)23-14-6-11-19-10-4-5-12-21(19)23/h1-6,8-12,14,17,20,22H,7,13,15-16H2,(H,25,28)/t20?,22-/m1/s1
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191n/an/an/an/an/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of porcine erythrocyte mu calpain


J Med Chem 49: 5282-90 (2006)


Article DOI: 10.1021/jm050849w
BindingDB Entry DOI: 10.7270/Q20C4VC6
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50193493
PNG
((R)-N-((R,S)-1-oxo-3-phenylpropan-2-yl)-1-(phenyls...)
Show SMILES O=CC(Cc1ccccc1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C20H22N2O4S/c23-15-17(14-16-8-3-1-4-9-16)21-20(24)19-12-7-13-22(19)27(25,26)18-10-5-2-6-11-18/h1-6,8-11,15,17,19H,7,12-14H2,(H,21,24)/t17?,19-/m1/s1
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196n/an/an/an/an/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of porcine erythrocyte mu calpain


J Med Chem 49: 5282-90 (2006)


Article DOI: 10.1021/jm050849w
BindingDB Entry DOI: 10.7270/Q20C4VC6
More data for this
Ligand-Target Pair
Calpain small subunit 1


(Sus scrofa)
BDBM50101318
PNG
(CHEMBL50655 | [(S)-1-((S)-1-Benzyl-2-ethylcarbamoy...)
Show SMILES CCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C26H33N3O5/c1-4-27-25(32)23(30)21(16-19-11-7-5-8-12-19)28-24(31)22(15-18(2)3)29-26(33)34-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,27,32)(H,28,31)(H,29,33)/t21-,22-/m0/s1
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200n/an/an/an/an/an/an/an/a



The University of Tennessee

Curated by ChEMBL


Assay Description
Binding affinity of the compound was evaluated against porcine erythrocyte Calpain 1 at the S1 subsite of the enzyme


Bioorg Med Chem Lett 11: 1753-5 (2001)


BindingDB Entry DOI: 10.7270/Q26972V8
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50193490
PNG
((S)-3-(4-chlorophenylsulfonyl)-N-((R,S)-1-oxo-3-ph...)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N1CSC[C@@H]1C(=O)NC(Cc1ccccc1)C=O
Show InChI InChI=1S/C19H19ClN2O4S2/c20-15-6-8-17(9-7-15)28(25,26)22-13-27-12-18(22)19(24)21-16(11-23)10-14-4-2-1-3-5-14/h1-9,11,16,18H,10,12-13H2,(H,21,24)/t16?,18-/m1/s1
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230n/an/an/an/an/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B


J Med Chem 49: 5282-90 (2006)


Article DOI: 10.1021/jm050849w
BindingDB Entry DOI: 10.7270/Q20C4VC6
More data for this
Ligand-Target Pair
Calpain small subunit 1


(Sus scrofa)
BDBM50124030
PNG
(1-(Toluene-4-sulfonyl)-azetidine-2-carboxylic acid...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCC1C(=O)NC(Cc1ccccc1)C=O
Show InChI InChI=1S/C20H22N2O4S/c1-15-7-9-18(10-8-15)27(25,26)22-12-11-19(22)20(24)21-17(14-23)13-16-5-3-2-4-6-16/h2-10,14,17,19H,11-13H2,1H3,(H,21,24)
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250n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Compound tested for inhibition of porcine Calpain 1


Bioorg Med Chem Lett 13: 783-4 (2003)


BindingDB Entry DOI: 10.7270/Q2PN950V
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50193505
PNG
((R)-1-(3-nitrophenylsulfonyl)-N-((R,S)-1-oxo-3-phe...)
Show SMILES [O-][N+](=O)c1cccc(c1)S(=O)(=O)N1CCC[C@@H]1C(=O)NC(Cc1ccccc1)C=O
Show InChI InChI=1S/C20H21N3O6S/c24-14-16(12-15-6-2-1-3-7-15)21-20(25)19-10-5-11-22(19)30(28,29)18-9-4-8-17(13-18)23(26)27/h1-4,6-9,13-14,16,19H,5,10-12H2,(H,21,25)/t16?,19-/m1/s1
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256n/an/an/an/an/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of porcine erythrocyte mu calpain


J Med Chem 49: 5282-90 (2006)


Article DOI: 10.1021/jm050849w
BindingDB Entry DOI: 10.7270/Q20C4VC6
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50193500
PNG
((R)-N-(2(R,S)-3,4-dioxo-4-(phenethylamino)-1-pheny...)
Show SMILES [O-][N+](=O)c1ccc(cc1)S(=O)(=O)N1CCC[C@@H]1C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C29H30N4O7S/c34-27(29(36)30-18-17-21-8-3-1-4-9-21)25(20-22-10-5-2-6-11-22)31-28(35)26-12-7-19-32(26)41(39,40)24-15-13-23(14-16-24)33(37)38/h1-6,8-11,13-16,25-26H,7,12,17-20H2,(H,30,36)(H,31,35)/t25?,26-/m1/s1
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280n/an/an/an/an/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of porcine erythrocyte mu calpain


J Med Chem 49: 5282-90 (2006)


Article DOI: 10.1021/jm050849w
BindingDB Entry DOI: 10.7270/Q20C4VC6
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50093805
PNG
(CHEMBL416281 | [(S)-1-((S)-1-Benzyl-2-oxo-2-phenet...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C32H37N3O5/c1-23(2)20-28(35-32(39)40-22-26-16-10-5-11-17-26)30(37)34-27(21-25-14-8-4-9-15-25)29(36)31(38)33-19-18-24-12-6-3-7-13-24/h3-17,23,27-28H,18-22H2,1-2H3,(H,33,38)(H,34,37)(H,35,39)/t27-,28-/m0/s1
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300n/an/an/an/an/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
The compound was evaluated for inhibition of cathepsin B from human liver


Bioorg Med Chem Lett 10: 2497-500 (2001)


BindingDB Entry DOI: 10.7270/Q2QF8S4Z
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50193499
PNG
((R)-1-(butylsulfonyl)-N-((R,S)-1-oxo-3-phenylpropa...)
Show SMILES CCCCS(=O)(=O)N1CCC[C@@H]1C(=O)NC(Cc1ccccc1)C=O
Show InChI InChI=1S/C18H26N2O4S/c1-2-3-12-25(23,24)20-11-7-10-17(20)18(22)19-16(14-21)13-15-8-5-4-6-9-15/h4-6,8-9,14,16-17H,2-3,7,10-13H2,1H3,(H,19,22)/t16?,17-/m1/s1
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313n/an/an/an/an/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of porcine erythrocyte mu calpain


J Med Chem 49: 5282-90 (2006)


Article DOI: 10.1021/jm050849w
BindingDB Entry DOI: 10.7270/Q20C4VC6
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50193495
PNG
((S)-3-(4-fluorophenylsulfonyl)-N-((R,S)-1-oxo-3-ph...)
Show SMILES Fc1ccc(cc1)S(=O)(=O)N1CSC[C@@H]1C(=O)NC(Cc1ccccc1)C=O
Show InChI InChI=1S/C19H19FN2O4S2/c20-15-6-8-17(9-7-15)28(25,26)22-13-27-12-18(22)19(24)21-16(11-23)10-14-4-2-1-3-5-14/h1-9,11,16,18H,10,12-13H2,(H,21,24)/t16?,18-/m1/s1
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340n/an/an/an/an/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B


J Med Chem 49: 5282-90 (2006)


Article DOI: 10.1021/jm050849w
BindingDB Entry DOI: 10.7270/Q20C4VC6
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50193496
PNG
((R)-1-(4-fluorophenylsulfonyl)-N-((R,S)-1-oxo-3-ph...)
Show SMILES Fc1ccc(cc1)S(=O)(=O)N1CCC[C@@H]1C(=O)NC(Cc1ccccc1)C=O
Show InChI InChI=1S/C20H21FN2O4S/c21-16-8-10-18(11-9-16)28(26,27)23-12-4-7-19(23)20(25)22-17(14-24)13-15-5-2-1-3-6-15/h1-3,5-6,8-11,14,17,19H,4,7,12-13H2,(H,22,25)/t17?,19-/m1/s1
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386n/an/an/an/an/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of porcine erythrocyte mu calpain


J Med Chem 49: 5282-90 (2006)


Article DOI: 10.1021/jm050849w
BindingDB Entry DOI: 10.7270/Q20C4VC6
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50193508
PNG
((R)-1-(2-nitrophenylsulfonyl)-N-((R,S)-1-oxo-3-phe...)
Show SMILES [O-][N+](=O)c1ccccc1S(=O)(=O)N1CCC[C@@H]1C(=O)NC(Cc1ccccc1)C=O
Show InChI InChI=1S/C20H21N3O6S/c24-14-16(13-15-7-2-1-3-8-15)21-20(25)18-10-6-12-22(18)30(28,29)19-11-5-4-9-17(19)23(26)27/h1-5,7-9,11,14,16,18H,6,10,12-13H2,(H,21,25)/t16?,18-/m1/s1
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424n/an/an/an/an/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of porcine erythrocyte mu calpain


J Med Chem 49: 5282-90 (2006)


Article DOI: 10.1021/jm050849w
BindingDB Entry DOI: 10.7270/Q20C4VC6
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50193492
PNG
((R)-N-(2(R,S)-3,4-dioxo-4-(phenethylamino)-1-pheny...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@@H]1C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C30H33N3O6S/c1-39-24-14-16-25(17-15-24)40(37,38)33-20-8-13-27(33)29(35)32-26(21-23-11-6-3-7-12-23)28(34)30(36)31-19-18-22-9-4-2-5-10-22/h2-7,9-12,14-17,26-27H,8,13,18-21H2,1H3,(H,31,36)(H,32,35)/t26?,27-/m1/s1
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450n/an/an/an/an/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of porcine erythrocyte mu calpain


J Med Chem 49: 5282-90 (2006)


Article DOI: 10.1021/jm050849w
BindingDB Entry DOI: 10.7270/Q20C4VC6
More data for this
Ligand-Target Pair
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