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Compile Data Set for Download or QSAR

Found 58 hits Enz. Inhib. hit(s) with Target = 'Calpain-1' AND taxid = 9823   
Target
(Institution)
LigandTarget
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))
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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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...


Citation and Details
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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PubMed
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...


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50326300
PNG
(3-(Benzyloxycarbonyl-L-leucylamino)-N-(3-(6-amino-...)
Show SMILES CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCn1cnc2c(N)nc(OC)nc12
Show InChI InChI=1S/C28H38N8O6/c1-5-19(32-25(38)20(14-17(2)3)33-28(40)42-15-18-10-7-6-8-11-18)22(37)26(39)30-12-9-13-36-16-31-21-23(29)34-27(41-4)35-24(21)36/h6-8,10-11,16-17,19-20H,5,9,12-15H2,1-4H3,(H,30,39)(H,32,38)(H,33,40)(H2,29,34,35)/t19?,20-/m0/s1
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23n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine erythrocyte calpain 1


Citation and Details
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


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50326298
PNG
(3-(Benzyloxycarbonyl-L-leucylamino)-N-(3-(6-amino-...)
Show SMILES COc1nc(N)c2ncn(CCCNC(=O)C(=O)C(Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3)c2n1
Show InChI InChI=1S/C33H40N8O6/c1-21(2)17-25(38-33(45)47-19-23-13-8-5-9-14-23)30(43)37-24(18-22-11-6-4-7-12-22)27(42)31(44)35-15-10-16-41-20-36-26-28(34)39-32(46-3)40-29(26)41/h4-9,11-14,20-21,24-25H,10,15-19H2,1-3H3,(H,35,44)(H,37,43)(H,38,45)(H2,34,39,40)/t24?,25-/m0/s1
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41n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine erythrocyte calpain 1


Citation and Details
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 -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...


Citation and Details
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


Citation and Details
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 -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...


Citation and Details
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50326303
PNG
(3-(Benzyloxycarbonyl-L-leucylamino)-N-(3-(6-amino-...)
Show SMILES CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCn1cnc2c(N)ncnc12
Show InChI InChI=1S/C27H36N8O5/c1-4-19(22(36)26(38)29-11-8-12-35-16-32-21-23(28)30-15-31-24(21)35)33-25(37)20(13-17(2)3)34-27(39)40-14-18-9-6-5-7-10-18/h5-7,9-10,15-17,19-20H,4,8,11-14H2,1-3H3,(H,29,38)(H,33,37)(H,34,39)(H2,28,30,31)/t19?,20-/m0/s1
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53n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine erythrocyte calpain 1


Citation and Details
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50326304
PNG
(3-(Benzyloxycarbonyl-L-leucylamino)-N-(3-(6-amino-...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCCn1cnc2c(N)ncnc12
Show InChI InChI=1S/C32H38N8O5/c1-21(2)16-25(39-32(44)45-18-23-12-7-4-8-13-23)30(42)38-24(17-22-10-5-3-6-11-22)27(41)31(43)34-14-9-15-40-20-37-26-28(33)35-19-36-29(26)40/h3-8,10-13,19-21,24-25H,9,14-18H2,1-2H3,(H,34,43)(H,38,42)(H,39,44)(H2,33,35,36)/t24?,25-/m0/s1
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55n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine erythrocyte calpain 1


Citation and Details
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 -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...


Citation and Details
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


Citation and Details
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


Citation and Details
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
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


Citation and Details
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


Citation and Details
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


Citation and Details
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 -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...


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50084684
PNG
(CHEMBL333627 | {3-Methyl-1-[1-(3-morpholin-4-yl-pr...)
Show SMILES CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCOCC1
Show InChI InChI=1S/C26H40N4O6/c1-4-21(23(31)25(33)27-11-8-12-30-13-15-35-16-14-30)28-24(32)22(17-19(2)3)29-26(34)36-18-20-9-6-5-7-10-20/h5-7,9-10,19,21-22H,4,8,11-18H2,1-3H3,(H,27,33)(H,28,32)(H,29,34)/t21-,22-/m0/s1
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150n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine erythrocyte calpain 1


Citation and Details
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50326299
PNG
(3-(Benzyloxycarbonyl-L-leucylamino)-N-(3-(4-amino-...)
Show SMILES CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCn1ccc(N)nc1=O
Show InChI InChI=1S/C26H36N6O6/c1-4-19(22(33)24(35)28-12-8-13-32-14-11-21(27)31-25(32)36)29-23(34)20(15-17(2)3)30-26(37)38-16-18-9-6-5-7-10-18/h5-7,9-11,14,17,19-20H,4,8,12-13,15-16H2,1-3H3,(H,28,35)(H,29,34)(H,30,37)(H2,27,31,36)/t19?,20-/m0/s1
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165n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine erythrocyte calpain 1


Citation and Details
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
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


Citation and Details
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


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50326306
PNG
(3-(Benzyloxycarbonyl-L-leucylamino)-N-(3-(dimethyl...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCCN(C)C
Show InChI InChI=1S/C29H40N4O5/c1-21(2)18-25(32-29(37)38-20-23-14-9-6-10-15-23)27(35)31-24(19-22-12-7-5-8-13-22)26(34)28(36)30-16-11-17-33(3)4/h5-10,12-15,21,24-25H,11,16-20H2,1-4H3,(H,30,36)(H,31,35)(H,32,37)/t24?,25-/m0/s1
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226n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine erythrocyte calpain 1


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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 -35.9n/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...


Citation and Details
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50326301
PNG
(3-(Benzyloxycarbonyl-L-leucylamino)-N-(3-(4-amino-...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCCn1ccc(N)nc1=O
Show InChI InChI=1S/C31H38N6O6/c1-21(2)18-25(35-31(42)43-20-23-12-7-4-8-13-23)28(39)34-24(19-22-10-5-3-6-11-22)27(38)29(40)33-15-9-16-37-17-14-26(32)36-30(37)41/h3-8,10-14,17,21,24-25H,9,15-16,18-20H2,1-2H3,(H,33,40)(H,34,39)(H,35,42)(H2,32,36,41)/t24?,25-/m0/s1
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480n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine erythrocyte calpain 1


Citation and Details
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50326302
PNG
(3-(Benzyloxycarbonyl-L-leucylamino)-N-(3-(4-methyl...)
Show SMILES CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCN(C)CC1
Show InChI InChI=1S/C27H43N5O5/c1-5-22(24(33)26(35)28-12-9-13-32-16-14-31(4)15-17-32)29-25(34)23(18-20(2)3)30-27(36)37-19-21-10-7-6-8-11-21/h6-8,10-11,20,22-23H,5,9,12-19H2,1-4H3,(H,28,35)(H,29,34)(H,30,36)/t22?,23-/m0/s1
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640n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine erythrocyte calpain 1


Citation and Details
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50326305
PNG
(3-(Benzyloxycarbonyl-L-leucylamino)-N-(2-(dimethyl...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCN(C)C
Show InChI InChI=1S/C28H38N4O5/c1-20(2)17-24(31-28(36)37-19-22-13-9-6-10-14-22)26(34)30-23(18-21-11-7-5-8-12-21)25(33)27(35)29-15-16-32(3)4/h5-14,20,23-24H,15-19H2,1-4H3,(H,29,35)(H,30,34)(H,31,36)/t23?,24-/m0/s1
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711n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine erythrocyte calpain 1


Citation and Details
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


Citation and Details
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


Citation and Details
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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944 -34.0n/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...


Citation and Details
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 -33.8n/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...


Citation and Details
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 -33.5n/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...


Citation and Details
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50326307
PNG
(3-(Benzyloxycarbonyl-L-leucylamino)-N-(3-(4-methyl...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCCN1CCN(C)CC1
Show InChI InChI=1S/C32H45N5O5/c1-24(2)21-28(35-32(41)42-23-26-13-8-5-9-14-26)30(39)34-27(22-25-11-6-4-7-12-25)29(38)31(40)33-15-10-16-37-19-17-36(3)18-20-37/h4-9,11-14,24,27-28H,10,15-23H2,1-3H3,(H,33,40)(H,34,39)(H,35,41)/t27?,28-/m0/s1
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1.37E+3n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine erythrocyte calpain 1


Citation and Details
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50244951
PNG
((S)-N-(1-oxo-3-phenylpropan-2-yl)-1-(3-phenylpropa...)
Show SMILES O=C[C@H](Cc1ccccc1)NC(=O)C1(CCCC1)NC(=O)CCc1ccccc1
Show InChI InChI=1S/C24H28N2O3/c27-18-21(17-20-11-5-2-6-12-20)25-23(29)24(15-7-8-16-24)26-22(28)14-13-19-9-3-1-4-10-19/h1-6,9-12,18,21H,7-8,13-17H2,(H,25,29)(H,26,28)/t21-/m0/s1
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1.94E+3n/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


Citation and Details
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 -32.0n/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...


Citation and Details
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50437950
PNG
(CHEMBL2408917)
Show SMILES OC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](Cc1cscn1)C(=O)Nc1nc(cs1)-c1ccc(F)cc1
Show InChI InChI=1S/C19H15FN4O5S2/c20-10-3-1-9(2-4-10)13-7-31-19(23-13)24-16(25)12(5-11-6-30-8-21-11)22-17(26)14-15(29-14)18(27)28/h1-4,6-8,12,14-15H,5H2,(H,22,26)(H,27,28)(H,23,24,25)/t12-,14-,15-/m0/s1
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2.59E+3n/an/an/an/an/an/an/an/a



University of Illinois College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of pig full length Cal1 after using SucLLVYAMC as substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50437948
PNG
(CHEMBL2408899)
Show SMILES OC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](Cc1cscn1)C(=O)NCc1cn(nn1)-c1ccc(F)cc1
Show InChI InChI=1S/C19H17FN6O5S/c20-10-1-3-13(4-2-10)26-7-12(24-25-26)6-21-17(27)14(5-11-8-32-9-22-11)23-18(28)15-16(31-15)19(29)30/h1-4,7-9,14-16H,5-6H2,(H,21,27)(H,23,28)(H,29,30)/t14-,15-,16-/m0/s1
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2.89E+3n/an/an/an/an/an/an/an/a



University of Illinois College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of pig full length Cal1 after using SucLLVYAMC as substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50437949
PNG
(CHEMBL2408918)
Show SMILES OC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](Cc1cscn1)C(=O)Nc1nc(cs1)-c1ccc(cc1)C#C
Show InChI InChI=1S/C21H16N4O5S2/c1-2-11-3-5-12(6-4-11)15-9-32-21(24-15)25-18(26)14(7-13-8-31-10-22-13)23-19(27)16-17(30-16)20(28)29/h1,3-6,8-10,14,16-17H,7H2,(H,23,27)(H,28,29)(H,24,25,26)/t14-,16-,17-/m0/s1
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3.53E+3n/an/an/an/an/an/an/an/a



University of Illinois College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of pig full length Cal1 after using SucLLVYAMC as substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50157741
PNG
(CHEMBL374508 | E-64 | E64)
Show SMILES CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(O)=O)C(=O)NCCCCN=C(N)N
Show InChI InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1
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3.96E+3n/an/an/an/an/an/an/an/a



University of Illinois College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of pig full length Cal1 after using SucLLVYAMC as substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
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