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Compile Data Set for Download or QSAR

Found 11 hits of Enz. Inhib. data with enzyme = 'Calpain-1' and Substrate = 'BDBM23856'   
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
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
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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PubMed
8 -10.9n/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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Article
PubMed
10 -10.8n/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))
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
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 -9.97n/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))
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
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 -9.85n/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))
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
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 -9.72n/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))
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
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 -9.40n/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))
BDBM23858
PNG
(Peptidyl alpha-Ketoester, 1b | methyl 3-[(2S)-2-[1...)
Show SMILES COC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C29H40N2O5/c1-18(2)9-24(30-25(32)17-29-14-20-10-21(15-29)12-22(11-20)16-29)27(34)31-23(26(33)28(35)36-3)13-19-7-5-4-6-8-19/h4-8,18,20-24H,9-17H2,1-3H3,(H,30,32)(H,31,34)/t20?,21?,22?,23?,24-,29?/m0/s1
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450 -8.57n/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))
BDBM23860
PNG
(Peptidyl alpha-Ketoester, 1c | methyl 3-[(2S)-2-(1...)
Show SMILES COC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C31H34N2O5/c1-21(2)19-26(29(35)32-25(28(34)31(37)38-3)20-22-13-7-4-8-14-22)33-30(36)27(23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,21,25-27H,19-20H2,1-3H3,(H,32,35)(H,33,36)/t25?,26-/m0/s1
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PubMed
944 -8.13n/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))
BDBM23855
PNG
(Peptidyl alpha-Ketoester, 1a | methyl 3-[(2S)-2-(3...)
Show SMILES COC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CCC1CCCCC1
Show InChI InChI=1S/C26H38N2O5/c1-18(2)16-22(27-23(29)15-14-19-10-6-4-7-11-19)25(31)28-21(24(30)26(32)33-3)17-20-12-8-5-9-13-20/h5,8-9,12-13,18-19,21-22H,4,6-7,10-11,14-17H2,1-3H3,(H,27,29)(H,28,31)/t21?,22-/m0/s1
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1.05E+3 -8.07n/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))
BDBM23864
PNG
(Peptidyl alpha-Ketoester, 1e | methyl 3-[(2S)-2-[1...)
Show SMILES COC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CC1c2ccccc2-c2ccccc12
Show InChI InChI=1S/C32H34N2O5/c1-20(2)17-28(31(37)34-27(30(36)32(38)39-3)18-21-11-5-4-6-12-21)33-29(35)19-26-24-15-9-7-13-22(24)23-14-8-10-16-25(23)26/h4-16,20,26-28H,17-19H2,1-3H3,(H,33,35)(H,34,37)/t27?,28-/m0/s1
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1.20E+3 -7.99n/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))
BDBM23862
PNG
(Peptidyl alpha-Ketoester, 1d | methyl 3-[(2S)-2-(3...)
Show SMILES COC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C32H36N2O5/c1-22(2)19-28(31(37)34-27(30(36)32(38)39-3)20-23-13-7-4-8-14-23)33-29(35)21-26(24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,22,26-28H,19-21H2,1-3H3,(H,33,35)(H,34,37)/t27?,28-/m0/s1
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2.15E+3 -7.65n/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