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PubMed code 1597856

Compile data set for download or QSAR
Found 20 hits of Enzyme Inhibition Constant Data   
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
Calpain1/2


(Homo sapiens (Human))
BDBM16510
PNG
((2S,3S)-3-[[(1S)-1-(isoamylcarbamoyl)-3-methyl-but...)
Show SMILES CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(O)=O
Show InChI InChI=1S/C15H26N2O5/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(22-11)15(20)21/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-,12-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



State University of New York Health Science Center

Curated by ChEMBL


Assay Description
The ability of compound to inhibit calpain in a preparation of lysed platelets was measured with a caseinolytic assay(assay 1)


Citation and Details
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50406632
PNG
(CHEMBL302897)
Show SMILES CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)OCCCl
Show InChI InChI=1S/C17H29ClN2O5/c1-10(2)5-7-19-15(21)12(9-11(3)4)20-16(22)13-14(25-13)17(23)24-8-6-18/h10-14H,5-9H2,1-4H3,(H,19,21)(H,20,22)/t12-,13-,14-/m0/s1
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n/an/a 300n/an/an/an/an/an/a



State University of New York Health Science Center

Curated by ChEMBL


Assay Description
The calpain inhibitory activity(I 50) was measured as ability to enter the platelet to inhibit calpain after cell lysis(assay 2)


Citation and Details
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50406636
PNG
(CHEMBL294046)
Show SMILES CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)OCCF
Show InChI InChI=1S/C17H29FN2O5/c1-10(2)5-7-19-15(21)12(9-11(3)4)20-16(22)13-14(25-13)17(23)24-8-6-18/h10-14H,5-9H2,1-4H3,(H,19,21)(H,20,22)/t12-,13-,14-/m0/s1
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n/an/a 500n/an/an/an/an/an/a



State University of New York Health Science Center

Curated by ChEMBL


Assay Description
The ability of compound to inhibit calpain in a preparation of lysed platelets was measured with a caseinolytic assay(assay 1)


Citation and Details
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50406637
PNG
(CHEMBL61010)
Show SMILES CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)OCC(Cl)(Cl)Cl
Show InChI InChI=1S/C17H27Cl3N2O5/c1-9(2)5-6-21-14(23)11(7-10(3)4)22-15(24)12-13(27-12)16(25)26-8-17(18,19)20/h9-13H,5-8H2,1-4H3,(H,21,23)(H,22,24)/t11-,12-,13-/m0/s1
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n/an/a 700n/an/an/an/an/an/a



State University of New York Health Science Center

Curated by ChEMBL


Assay Description
The ability of compound to inhibit calpain in a preparation of lysed platelets was measured with a caseinolytic assay(assay 1)


Citation and Details
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50406637
PNG
(CHEMBL61010)
Show SMILES CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)OCC(Cl)(Cl)Cl
Show InChI InChI=1S/C17H27Cl3N2O5/c1-9(2)5-6-21-14(23)11(7-10(3)4)22-15(24)12-13(27-12)16(25)26-8-17(18,19)20/h9-13H,5-8H2,1-4H3,(H,21,23)(H,22,24)/t11-,12-,13-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



State University of New York Health Science Center

Curated by ChEMBL


Assay Description
The calpain inhibitory activity(I 50) was measured as ability to enter the platelet to inhibit calpain after cell lysis(assay 2)


Citation and Details
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50406635
PNG
(CHEMBL63494)
Show SMILES CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)OCCBr
Show InChI InChI=1S/C17H29BrN2O5/c1-10(2)5-7-19-15(21)12(9-11(3)4)20-16(22)13-14(25-13)17(23)24-8-6-18/h10-14H,5-9H2,1-4H3,(H,19,21)(H,20,22)/t12-,13-,14-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



State University of New York Health Science Center

Curated by ChEMBL


Assay Description
The ability of compound to inhibit calpain in a preparation of lysed platelets was measured with a caseinolytic assay(assay 1)


Citation and Details
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50406632
PNG
(CHEMBL302897)
Show SMILES CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)OCCCl
Show InChI InChI=1S/C17H29ClN2O5/c1-10(2)5-7-19-15(21)12(9-11(3)4)20-16(22)13-14(25-13)17(23)24-8-6-18/h10-14H,5-9H2,1-4H3,(H,19,21)(H,20,22)/t12-,13-,14-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



State University of New York Health Science Center

Curated by ChEMBL


Assay Description
The ability of compound to inhibit calpain in a preparation of lysed platelets was measured with a caseinolytic assay(assay 1)


Citation and Details
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50406628
PNG
(CHEMBL418130)
Show SMILES CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)OCc1ccccc1Cl
Show InChI InChI=1S/C22H31ClN2O5/c1-13(2)9-10-24-20(26)17(11-14(3)4)25-21(27)18-19(30-18)22(28)29-12-15-7-5-6-8-16(15)23/h5-8,13-14,17-19H,9-12H2,1-4H3,(H,24,26)(H,25,27)/t17-,18-,19-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



State University of New York Health Science Center

Curated by ChEMBL


Assay Description
The calpain inhibitory activity(I 50) was measured as ability to enter the platelet to inhibit calpain after cell lysis(assay 2)


Citation and Details
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50406635
PNG
(CHEMBL63494)
Show SMILES CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)OCCBr
Show InChI InChI=1S/C17H29BrN2O5/c1-10(2)5-7-19-15(21)12(9-11(3)4)20-16(22)13-14(25-13)17(23)24-8-6-18/h10-14H,5-9H2,1-4H3,(H,19,21)(H,20,22)/t12-,13-,14-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



State University of New York Health Science Center

Curated by ChEMBL


Assay Description
The calpain inhibitory activity(I 50) was measured as ability to enter the platelet to inhibit calpain after cell lysis(assay 2)


Citation and Details
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50406634
PNG
(CHEMBL303315)
Show SMILES CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)Oc1ccc2[nH]cc(CCNC(=O)OC(C)(C)C)c2c1
Show InChI InChI=1S/C30H44N4O7/c1-17(2)10-12-31-26(35)23(14-18(3)4)34-27(36)24-25(40-24)28(37)39-20-8-9-22-21(15-20)19(16-33-22)11-13-32-29(38)41-30(5,6)7/h8-9,15-18,23-25,33H,10-14H2,1-7H3,(H,31,35)(H,32,38)(H,34,36)/t23-,24-,25-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



State University of New York Health Science Center

Curated by ChEMBL


Assay Description
The calpain inhibitory activity(I 50) was measured as ability to enter the platelet to inhibit calpain after cell lysis(assay 2)


Citation and Details
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50406634
PNG
(CHEMBL303315)
Show SMILES CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)Oc1ccc2[nH]cc(CCNC(=O)OC(C)(C)C)c2c1
Show InChI InChI=1S/C30H44N4O7/c1-17(2)10-12-31-26(35)23(14-18(3)4)34-27(36)24-25(40-24)28(37)39-20-8-9-22-21(15-20)19(16-33-22)11-13-32-29(38)41-30(5,6)7/h8-9,15-18,23-25,33H,10-14H2,1-7H3,(H,31,35)(H,32,38)(H,34,36)/t23-,24-,25-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



State University of New York Health Science Center

Curated by ChEMBL


Assay Description
The ability of compound to inhibit calpain in a preparation of lysed platelets was measured with a caseinolytic assay(assay 1)


Citation and Details
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50406638
PNG
(CHEMBL64174)
Show SMILES CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)OCC(F)(F)F
Show InChI InChI=1S/C17H27F3N2O5/c1-9(2)5-6-21-14(23)11(7-10(3)4)22-15(24)12-13(27-12)16(25)26-8-17(18,19)20/h9-13H,5-8H2,1-4H3,(H,21,23)(H,22,24)/t11-,12-,13-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



State University of New York Health Science Center

Curated by ChEMBL


Assay Description
The calpain inhibitory activity(I 50) was measured as ability to enter the platelet to inhibit calpain after cell lysis(assay 2)


Citation and Details
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50406636
PNG
(CHEMBL294046)
Show SMILES CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)OCCF
Show InChI InChI=1S/C17H29FN2O5/c1-10(2)5-7-19-15(21)12(9-11(3)4)20-16(22)13-14(25-13)17(23)24-8-6-18/h10-14H,5-9H2,1-4H3,(H,19,21)(H,20,22)/t12-,13-,14-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



State University of New York Health Science Center

Curated by ChEMBL


Assay Description
The calpain inhibitory activity(I 50) was measured as ability to enter the platelet to inhibit calpain after cell lysis(assay 2)


Citation and Details
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50052693
PNG
((2S,3S)-3-[(S)-3-Methyl-1-(3-methyl-butylcarbamoyl...)
Show SMILES CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C
Show InChI InChI=1S/C17H30N2O5/c1-6-23-17(22)14-13(24-14)16(21)19-12(9-11(4)5)15(20)18-8-7-10(2)3/h10-14H,6-9H2,1-5H3,(H,18,20)(H,19,21)/t12-,13-,14-/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



State University of New York Health Science Center

Curated by ChEMBL


Assay Description
The calpain inhibitory activity(I 50) was measured as ability to enter the platelet to inhibit calpain after cell lysis(assay 2)


Citation and Details
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50406630
PNG
(CHEMBL60482)
Show SMILES CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C25H36N4O5/c1-14(2)7-9-26-23(31)20(11-15(3)4)29-25(33)22-21(34-22)24(32)27-10-8-16-13-28-19-6-5-17(30)12-18(16)19/h5-6,12-15,20-22,28,30H,7-11H2,1-4H3,(H,26,31)(H,27,32)(H,29,33)/t20-,21-,22-/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



State University of New York Health Science Center

Curated by ChEMBL


Assay Description
The calpain inhibitory activity(I 50) was measured as ability to enter the platelet to inhibit calpain after cell lysis(assay 2)


Citation and Details
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50052693
PNG
((2S,3S)-3-[(S)-3-Methyl-1-(3-methyl-butylcarbamoyl...)
Show SMILES CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C
Show InChI InChI=1S/C17H30N2O5/c1-6-23-17(22)14-13(24-14)16(21)19-12(9-11(4)5)15(20)18-8-7-10(2)3/h10-14H,6-9H2,1-5H3,(H,18,20)(H,19,21)/t12-,13-,14-/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



State University of New York Health Science Center

Curated by ChEMBL


Assay Description
The ability of compound to inhibit calpain in a preparation of lysed platelets was measured with a caseinolytic assay(assay 1)


Citation and Details
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50406629
PNG
(CHEMBL302443)
Show SMILES CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)OCC(Br)(Br)Br
Show InChI InChI=1S/C17H27Br3N2O5/c1-9(2)5-6-21-14(23)11(7-10(3)4)22-15(24)12-13(27-12)16(25)26-8-17(18,19)20/h9-13H,5-8H2,1-4H3,(H,21,23)(H,22,24)/t11-,12-,13-/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



State University of New York Health Science Center

Curated by ChEMBL


Assay Description
The calpain inhibitory activity(I 50) was measured as ability to enter the platelet to inhibit calpain after cell lysis(assay 2)


Citation and Details
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50406630
PNG
(CHEMBL60482)
Show SMILES CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C25H36N4O5/c1-14(2)7-9-26-23(31)20(11-15(3)4)29-25(33)22-21(34-22)24(32)27-10-8-16-13-28-19-6-5-17(30)12-18(16)19/h5-6,12-15,20-22,28,30H,7-11H2,1-4H3,(H,26,31)(H,27,32)(H,29,33)/t20-,21-,22-/m0/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



State University of New York Health Science Center

Curated by ChEMBL


Assay Description
The ability of compound to inhibit calpain in a preparation of lysed platelets was measured with a caseinolytic assay(assay 1)


Citation and Details
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50406633
PNG
(CHEMBL64647)
Show SMILES CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)OCCI
Show InChI InChI=1S/C17H29IN2O5/c1-10(2)5-7-19-15(21)12(9-11(3)4)20-16(22)13-14(25-13)17(23)24-8-6-18/h10-14H,5-9H2,1-4H3,(H,19,21)(H,20,22)/t12-,13-,14-/m0/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



State University of New York Health Science Center

Curated by ChEMBL


Assay Description
The calpain inhibitory activity(I 50) was measured as ability to enter the platelet to inhibit calpain after cell lysis(assay 2)


Citation and Details
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50406631
PNG
(CHEMBL62988)
Show SMILES CCCCC(COC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C35H56N4O8/c1-8-9-15-26(37-32(41)28(19-24(6)7)39-35(44)46-20-25-13-11-10-12-14-25)21-45-34(43)30-29(47-30)33(42)38-27(18-23(4)5)31(40)36-17-16-22(2)3/h10-14,22-24,26-30H,8-9,15-21H2,1-7H3,(H,36,40)(H,37,41)(H,38,42)(H,39,44)/t26?,27-,28-,29-,30-/m0/s1
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n/an/a 1.00E+5n/an/an/an/an/an/a



State University of New York Health Science Center

Curated by ChEMBL


Assay Description
The ability of compound to inhibit calpain in a preparation of lysed platelets was measured with a caseinolytic assay(assay 1)


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%