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Compile Data Set for Download or QSAR

Found 42 hits with Last Name = 'guan' and Initial = 'n'   
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-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
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))
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-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-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-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
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
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))
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
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
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
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-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
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
Calpain-1


(Sus scrofa (pig))
BDBM50193498
PNG
((R)-1-(isopropylsulfonyl)-N-((R,S)-1-oxo-3-phenylp...)
Show SMILES CC(C)S(=O)(=O)N1CCC[C@@H]1C(=O)NC(Cc1ccccc1)C=O
Show InChI InChI=1S/C17H24N2O4S/c1-13(2)24(22,23)19-10-6-9-16(19)17(21)18-15(12-20)11-14-7-4-3-5-8-14/h3-5,7-8,12-13,15-16H,6,9-11H2,1-2H3,(H,18,21)/t15?,16-/m1/s1
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836n/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))
BDBM50193491
PNG
((R)-N-(2(R,S)-3,4-dioxo-4-(phenethylamino)-1-pheny...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCC[C@@H]1C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C30H33N3O5S/c1-22-14-16-25(17-15-22)39(37,38)33-20-8-13-27(33)29(35)32-26(21-24-11-6-3-7-12-24)28(34)30(36)31-19-18-23-9-4-2-5-10-23/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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850n/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))
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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1.48E+3n/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))
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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1.48E+3n/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))
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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2.47E+3n/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))
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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2.54E+3n/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))
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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2.59E+3n/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))
BDBM50193498
PNG
((R)-1-(isopropylsulfonyl)-N-((R,S)-1-oxo-3-phenylp...)
Show SMILES CC(C)S(=O)(=O)N1CCC[C@@H]1C(=O)NC(Cc1ccccc1)C=O
Show InChI InChI=1S/C17H24N2O4S/c1-13(2)24(22,23)19-10-6-9-16(19)17(21)18-15(12-20)11-14-7-4-3-5-8-14/h3-5,7-8,12-13,15-16H,6,9-11H2,1-2H3,(H,18,21)/t15?,16-/m1/s1
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3.50E+3n/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))
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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3.75E+3n/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))
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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4.18E+3n/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))
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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4.42E+3n/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))
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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4.61E+3n/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))
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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5.40E+3n/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))
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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5.45E+3n/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))
BDBM50193491
PNG
((R)-N-(2(R,S)-3,4-dioxo-4-(phenethylamino)-1-pheny...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCC[C@@H]1C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C30H33N3O5S/c1-22-14-16-25(17-15-22)39(37,38)33-20-8-13-27(33)29(35)32-26(21-24-11-6-3-7-12-24)28(34)30(36)31-19-18-23-9-4-2-5-10-23/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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6.90E+3n/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))
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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6.99E+3n/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))
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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1.21E+4n/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))
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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1.21E+4n/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