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31 similar compounds to monomer 50142296

Compile data set for download or QSAR
Wt: 432.4
BDBM50105243
Wt: 458.5
BDBM50105228
Wt: 444.5
BDBM50105231
Wt: 410.4
BDBM50105233
Wt: 551.6
BDBM50105235
Wt: 430.4
BDBM50105238
Wt: 515.5
BDBM50142299
Wt: 614.7
BDBM50142300
Wt: 578.6
BDBM50142301
Wt: 595.6
BDBM50142303
Wt: 608.6
BDBM50142304
Wt: 591.6
BDBM50142305
Wt: 642.7
BDBM50142306
Wt: 670.7
BDBM50142276
Wt: 527.5
BDBM50142277
Displayed 1 to 15 (of 31 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 28 hits for monomerid = 50105243,50105228,50105231,50105233,50105235,50105238,50142299,50142300,50142301,50142303,50142304,50142305,50142306,50142276,50142277   
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
Calpain1/2


(Homo sapiens (Human))
BDBM50105228
PNG
(2-Isopropyl-1,1-dioxo-1,2,3,4,6,7-hexahydro-5,8-di...)
Show SMILES CC(C)N1C(Cc2cc3OCCOc3cc2S1(=O)=O)C(=O)N[C@@H](Cc1ccccc1)C=O
Show InChI InChI=1S/C23H26N2O6S/c1-15(2)25-19(23(27)24-18(14-26)10-16-6-4-3-5-7-16)11-17-12-20-21(31-9-8-30-20)13-22(17)32(25,28)29/h3-7,12-15,18-19H,8-11H2,1-2H3,(H,24,27)/t18-,19?/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity towards human calpain I


J Med Chem 44: 3488-503 (2001)


Article DOI: 10.1021/jm010178b
BindingDB Entry DOI: 10.7270/Q2G44PKR
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50142276
PNG
(2-Ethyl-1,1-dioxo-1,2,3,4,6,7-hexahydro-5,8-dioxa-...)
Show SMILES CCN1C(Cc2cc3OCCOc3cc2S1(=O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCNS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C31H34N4O9S2/c1-2-35-25(18-22-19-26-27(44-16-15-43-26)20-28(22)46(35,41)42)30(37)34-24(17-21-9-5-3-6-10-21)29(36)31(38)32-13-14-33-45(39,40)23-11-7-4-8-12-23/h3-12,19-20,24-25,33H,2,13-18H2,1H3,(H,32,38)(H,34,37)/t24-,25?/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human calpain 1 in Molt-4 cells (intact human T-cell leukemia cell line)


Bioorg Med Chem Lett 14: 1035-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.037
BindingDB Entry DOI: 10.7270/Q27H1K45
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50105233
PNG
(2-Ethyl-1,1-dioxo-1,2,3,4,6,7-hexahydro-5,8-dioxa-...)
Show SMILES CCN1C(Cc2cc3OCCOc3cc2S1(=O)=O)C(=O)N[C@@H](CC(C)C)C=O
Show InChI InChI=1S/C19H26N2O6S/c1-4-21-15(19(23)20-14(11-22)7-12(2)3)8-13-9-16-17(27-6-5-26-16)10-18(13)28(21,24)25/h9-12,14-15H,4-8H2,1-3H3,(H,20,23)/t14-,15?/m0/s1
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n/an/a 37n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity towards human calpain I


J Med Chem 44: 3488-503 (2001)


Article DOI: 10.1021/jm010178b
BindingDB Entry DOI: 10.7270/Q2G44PKR
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50105235
PNG
(2-Methyl-1,1-dioxo-1,2,3,4,6,7-hexahydro-5,8-dioxa...)
Show SMILES CN1C(Cc2cc3OCCOc3cc2S1(=O)=O)C(=O)N[C@@H](CCCCNS(=O)(=O)c1ccccc1)C=O
Show InChI InChI=1S/C24H29N3O8S2/c1-27-20(13-17-14-21-22(35-12-11-34-21)15-23(17)37(27,32)33)24(29)26-18(16-28)7-5-6-10-25-36(30,31)19-8-3-2-4-9-19/h2-4,8-9,14-16,18,20,25H,5-7,10-13H2,1H3,(H,26,29)/t18-,20?/m0/s1
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n/an/a 107n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity towards human calpain I


J Med Chem 44: 3488-503 (2001)


Article DOI: 10.1021/jm010178b
BindingDB Entry DOI: 10.7270/Q2G44PKR
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50105233
PNG
(2-Ethyl-1,1-dioxo-1,2,3,4,6,7-hexahydro-5,8-dioxa-...)
Show SMILES CCN1C(Cc2cc3OCCOc3cc2S1(=O)=O)C(=O)N[C@@H](CC(C)C)C=O
Show InChI InChI=1S/C19H26N2O6S/c1-4-21-15(19(23)20-14(11-22)7-12(2)3)8-13-9-16-17(27-6-5-26-16)10-18(13)28(21,24)25/h9-12,14-15H,4-8H2,1-3H3,(H,20,23)/t14-,15?/m0/s1
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n/an/a 300n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity towards human calpain I


J Med Chem 44: 3488-503 (2001)


Article DOI: 10.1021/jm010178b
BindingDB Entry DOI: 10.7270/Q2G44PKR
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50105235
PNG
(2-Methyl-1,1-dioxo-1,2,3,4,6,7-hexahydro-5,8-dioxa...)
Show SMILES CN1C(Cc2cc3OCCOc3cc2S1(=O)=O)C(=O)N[C@@H](CCCCNS(=O)(=O)c1ccccc1)C=O
Show InChI InChI=1S/C24H29N3O8S2/c1-27-20(13-17-14-21-22(35-12-11-34-21)15-23(17)37(27,32)33)24(29)26-18(16-28)7-5-6-10-25-36(30,31)19-8-3-2-4-9-19/h2-4,8-9,14-16,18,20,25H,5-7,10-13H2,1H3,(H,26,29)/t18-,20?/m0/s1
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n/an/a 36n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity towards human calpain I


J Med Chem 44: 3488-503 (2001)


Article DOI: 10.1021/jm010178b
BindingDB Entry DOI: 10.7270/Q2G44PKR
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50105238
PNG
(2-Methyl-1,1-dioxo-1,2,3,4,6,7-hexahydro-5,8-dioxa...)
Show SMILES CN1C(Cc2cc3OCCOc3cc2S1(=O)=O)C(=O)N[C@@H](Cc1ccccc1)C=O
Show InChI InChI=1S/C21H22N2O6S/c1-23-17(21(25)22-16(13-24)9-14-5-3-2-4-6-14)10-15-11-18-19(29-8-7-28-18)12-20(15)30(23,26)27/h2-6,11-13,16-17H,7-10H2,1H3,(H,22,25)/t16-,17?/m0/s1
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n/an/a 24n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity towards human calpain I


J Med Chem 44: 3488-503 (2001)


Article DOI: 10.1021/jm010178b
BindingDB Entry DOI: 10.7270/Q2G44PKR
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50105243
PNG
(6,7-Dimethoxy-2-methyl-1,1-dioxo-1,2,3,4-tetrahydr...)
Show SMILES COc1cc2CC(N(C)S(=O)(=O)c2cc1OC)C(=O)N[C@@H](Cc1ccccc1)C=O
Show InChI InChI=1S/C21H24N2O6S/c1-23-17(21(25)22-16(13-24)9-14-7-5-4-6-8-14)10-15-11-18(28-2)19(29-3)12-20(15)30(23,26)27/h4-8,11-13,16-17H,9-10H2,1-3H3,(H,22,25)/t16-,17?/m0/s1
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n/an/a 200n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity towards human calpain I


J Med Chem 44: 3488-503 (2001)


Article DOI: 10.1021/jm010178b
BindingDB Entry DOI: 10.7270/Q2G44PKR
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50105231
PNG
((3S) 2-Ethyl-1,1-dioxo-1,2,3,4,6,7-hexahydro-5,8-d...)
Show SMILES CCN1C(Cc2cc3OCCOc3cc2S1(=O)=O)C(=O)N[C@@H](Cc1ccccc1)C=O
Show InChI InChI=1S/C22H24N2O6S/c1-2-24-18(22(26)23-17(14-25)10-15-6-4-3-5-7-15)11-16-12-19-20(30-9-8-29-19)13-21(16)31(24,27)28/h3-7,12-14,17-18H,2,8-11H2,1H3,(H,23,26)/t17-,18?/m0/s1
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n/an/a 500n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against MOLT-4 cells (human T-cell leukemia cell line)


J Med Chem 44: 3488-503 (2001)


Article DOI: 10.1021/jm010178b
BindingDB Entry DOI: 10.7270/Q2G44PKR
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50105228
PNG
(2-Isopropyl-1,1-dioxo-1,2,3,4,6,7-hexahydro-5,8-di...)
Show SMILES CC(C)N1C(Cc2cc3OCCOc3cc2S1(=O)=O)C(=O)N[C@@H](Cc1ccccc1)C=O
Show InChI InChI=1S/C23H26N2O6S/c1-15(2)25-19(23(27)24-18(14-26)10-16-6-4-3-5-7-16)11-17-12-20-21(31-9-8-30-20)13-22(17)32(25,28)29/h3-7,12-15,18-19H,8-11H2,1-2H3,(H,24,27)/t18-,19?/m0/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against MOLT-4 cells (human T-cell leukemia cell line)


J Med Chem 44: 3488-503 (2001)


Article DOI: 10.1021/jm010178b
BindingDB Entry DOI: 10.7270/Q2G44PKR
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50105235
PNG
(2-Methyl-1,1-dioxo-1,2,3,4,6,7-hexahydro-5,8-dioxa...)
Show SMILES CN1C(Cc2cc3OCCOc3cc2S1(=O)=O)C(=O)N[C@@H](CCCCNS(=O)(=O)c1ccccc1)C=O
Show InChI InChI=1S/C24H29N3O8S2/c1-27-20(13-17-14-21-22(35-12-11-34-21)15-23(17)37(27,32)33)24(29)26-18(16-28)7-5-6-10-25-36(30,31)19-8-3-2-4-9-19/h2-4,8-9,14-16,18,20,25H,5-7,10-13H2,1H3,(H,26,29)/t18-,20?/m0/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against MOLT-4 cells (human T-cell leukemia cell line)


J Med Chem 44: 3488-503 (2001)


Article DOI: 10.1021/jm010178b
BindingDB Entry DOI: 10.7270/Q2G44PKR
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50105243
PNG
(6,7-Dimethoxy-2-methyl-1,1-dioxo-1,2,3,4-tetrahydr...)
Show SMILES COc1cc2CC(N(C)S(=O)(=O)c2cc1OC)C(=O)N[C@@H](Cc1ccccc1)C=O
Show InChI InChI=1S/C21H24N2O6S/c1-23-17(21(25)22-16(13-24)9-14-7-5-4-6-8-14)10-15-11-18(28-2)19(29-3)12-20(15)30(23,26)27/h4-8,11-13,16-17H,9-10H2,1-3H3,(H,22,25)/t16-,17?/m0/s1
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n/an/a 38n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity towards human calpain I


J Med Chem 44: 3488-503 (2001)


Article DOI: 10.1021/jm010178b
BindingDB Entry DOI: 10.7270/Q2G44PKR
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50105238
PNG
(2-Methyl-1,1-dioxo-1,2,3,4,6,7-hexahydro-5,8-dioxa...)
Show SMILES CN1C(Cc2cc3OCCOc3cc2S1(=O)=O)C(=O)N[C@@H](Cc1ccccc1)C=O
Show InChI InChI=1S/C21H22N2O6S/c1-23-17(21(25)22-16(13-24)9-14-5-3-2-4-6-14)10-15-11-18-19(29-8-7-28-18)12-20(15)30(23,26)27/h2-6,11-13,16-17H,7-10H2,1H3,(H,22,25)/t16-,17?/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against MOLT-4 cells (human T-cell leukemia cell line)


J Med Chem 44: 3488-503 (2001)


Article DOI: 10.1021/jm010178b
BindingDB Entry DOI: 10.7270/Q2G44PKR
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50105231
PNG
((3S) 2-Ethyl-1,1-dioxo-1,2,3,4,6,7-hexahydro-5,8-d...)
Show SMILES CCN1C(Cc2cc3OCCOc3cc2S1(=O)=O)C(=O)N[C@@H](Cc1ccccc1)C=O
Show InChI InChI=1S/C22H24N2O6S/c1-2-24-18(22(26)23-17(14-25)10-15-6-4-3-5-7-15)11-16-12-19-20(30-9-8-29-19)13-21(16)31(24,27)28/h3-7,12-14,17-18H,2,8-11H2,1H3,(H,23,26)/t17-,18?/m0/s1
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n/an/a 33n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity towards human calpain I


J Med Chem 44: 3488-503 (2001)


Article DOI: 10.1021/jm010178b
BindingDB Entry DOI: 10.7270/Q2G44PKR
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50105243
PNG
(6,7-Dimethoxy-2-methyl-1,1-dioxo-1,2,3,4-tetrahydr...)
Show SMILES COc1cc2CC(N(C)S(=O)(=O)c2cc1OC)C(=O)N[C@@H](Cc1ccccc1)C=O
Show InChI InChI=1S/C21H24N2O6S/c1-23-17(21(25)22-16(13-24)9-14-7-5-4-6-8-14)10-15-11-18(28-2)19(29-3)12-20(15)30(23,26)27/h4-8,11-13,16-17H,9-10H2,1-3H3,(H,22,25)/t16-,17?/m0/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against MOLT-4 cells (human T-cell leukemia cell line)


J Med Chem 44: 3488-503 (2001)


Article DOI: 10.1021/jm010178b
BindingDB Entry DOI: 10.7270/Q2G44PKR
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50105233
PNG
(2-Ethyl-1,1-dioxo-1,2,3,4,6,7-hexahydro-5,8-dioxa-...)
Show SMILES CCN1C(Cc2cc3OCCOc3cc2S1(=O)=O)C(=O)N[C@@H](CC(C)C)C=O
Show InChI InChI=1S/C19H26N2O6S/c1-4-21-15(19(23)20-14(11-22)7-12(2)3)8-13-9-16-17(27-6-5-26-16)10-18(13)28(21,24)25/h9-12,14-15H,4-8H2,1-3H3,(H,20,23)/t14-,15?/m0/s1
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n/an/a>3.00E+3n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against MOLT-4 cells (human T-cell leukemia cell line)


J Med Chem 44: 3488-503 (2001)


Article DOI: 10.1021/jm010178b
BindingDB Entry DOI: 10.7270/Q2G44PKR
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50142277
PNG
(2-Ethyl-1,1-dioxo-1,2,3,4,6,7-hexahydro-5,8-dioxa-...)
Show SMILES CCN1C(Cc2cc3OCCOc3cc2S1(=O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCC=C
Show InChI InChI=1S/C26H29N3O7S/c1-3-10-27-26(32)24(30)19(13-17-8-6-5-7-9-17)28-25(31)20-14-18-15-21-22(36-12-11-35-21)16-23(18)37(33,34)29(20)4-2/h3,5-9,15-16,19-20H,1,4,10-14H2,2H3,(H,27,32)(H,28,31)/t19-,20?/m0/s1
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n/an/a 200n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against recombinant human calpain 1


Bioorg Med Chem Lett 14: 1035-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.037
BindingDB Entry DOI: 10.7270/Q27H1K45
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50142300
PNG
(2-Ethyl-1,1-dioxo-1,2,3,4,6,7-hexahydro-5,8-dioxa-...)
Show SMILES CCN1C(Cc2cc3OCCOc3cc2S1(=O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCCN1CCOCC1
Show InChI InChI=1S/C30H38N4O8S/c1-2-34-24(18-22-19-25-26(42-16-15-41-25)20-27(22)43(34,38)39)29(36)32-23(17-21-7-4-3-5-8-21)28(35)30(37)31-9-6-10-33-11-13-40-14-12-33/h3-5,7-8,19-20,23-24H,2,6,9-18H2,1H3,(H,31,37)(H,32,36)/t23-,24?/m0/s1
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n/an/a 195n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against recombinant human calpain 1


Bioorg Med Chem Lett 14: 1035-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.037
BindingDB Entry DOI: 10.7270/Q27H1K45
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50142299
PNG
(2-Ethyl-1,1-dioxo-1,2,3,4,6,7-hexahydro-5,8-dioxa-...)
Show SMILES CCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)C1Cc2cc3OCCOc3cc2S(=O)(=O)N1CC
Show InChI InChI=1S/C25H29N3O7S/c1-3-26-25(31)23(29)18(12-16-8-6-5-7-9-16)27-24(30)19-13-17-14-20-21(35-11-10-34-20)15-22(17)36(32,33)28(19)4-2/h5-9,14-15,18-19H,3-4,10-13H2,1-2H3,(H,26,31)(H,27,30)/t18-,19?/m0/s1
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n/an/a 340n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against recombinant human calpain 1


Bioorg Med Chem Lett 14: 1035-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.037
BindingDB Entry DOI: 10.7270/Q27H1K45
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50142301
PNG
(2-Ethyl-1,1-dioxo-1,2,3,4,6,7-hexahydro-5,8-dioxa-...)
Show SMILES CCN1C(Cc2cc3OCCOc3cc2S1(=O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccn1
Show InChI InChI=1S/C29H30N4O7S/c1-2-33-23(15-20-16-24-25(40-13-12-39-24)17-26(20)41(33,37)38)28(35)32-22(14-19-8-4-3-5-9-19)27(34)29(36)31-18-21-10-6-7-11-30-21/h3-11,16-17,22-23H,2,12-15,18H2,1H3,(H,31,36)(H,32,35)/t22-,23?/m0/s1
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n/an/a 170n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against recombinant human calpain 1


Bioorg Med Chem Lett 14: 1035-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.037
BindingDB Entry DOI: 10.7270/Q27H1K45
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50142303
PNG
(2-Ethyl-1,1-dioxo-1,2,3,4,6,7-hexahydro-5,8-dioxa-...)
Show SMILES CCN1C(Cc2cc3OCCOc3cc2S1(=O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCCn1ccnc1
Show InChI InChI=1S/C29H33N5O7S/c1-2-34-23(16-21-17-24-25(41-14-13-40-24)18-26(21)42(34,38)39)28(36)32-22(15-20-7-4-3-5-8-20)27(35)29(37)31-9-6-11-33-12-10-30-19-33/h3-5,7-8,10,12,17-19,22-23H,2,6,9,11,13-16H2,1H3,(H,31,37)(H,32,36)/t22-,23?/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against recombinant human calpain 1


Bioorg Med Chem Lett 14: 1035-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.037
BindingDB Entry DOI: 10.7270/Q27H1K45
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50142304
PNG
(2-Ethyl-1,1-dioxo-1,2,3,4,6,7-hexahydro-5,8-dioxa-...)
Show SMILES CCN1C(Cc2cc3OCCOc3cc2S1(=O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCNS(C)(=O)=O
Show InChI InChI=1S/C26H32N4O9S2/c1-3-30-20(14-18-15-21-22(39-12-11-38-21)16-23(18)41(30,36)37)25(32)29-19(13-17-7-5-4-6-8-17)24(31)26(33)27-9-10-28-40(2,34)35/h4-8,15-16,19-20,28H,3,9-14H2,1-2H3,(H,27,33)(H,29,32)/t19-,20?/m0/s1
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n/an/a 89n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against recombinant human calpain 1


Bioorg Med Chem Lett 14: 1035-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.037
BindingDB Entry DOI: 10.7270/Q27H1K45
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50105231
PNG
((3S) 2-Ethyl-1,1-dioxo-1,2,3,4,6,7-hexahydro-5,8-d...)
Show SMILES CCN1C(Cc2cc3OCCOc3cc2S1(=O)=O)C(=O)N[C@@H](Cc1ccccc1)C=O
Show InChI InChI=1S/C22H24N2O6S/c1-2-24-18(22(26)23-17(14-25)10-15-6-4-3-5-7-15)11-16-12-19-20(30-9-8-29-19)13-21(16)31(24,27)28/h3-7,12-14,17-18H,2,8-11H2,1H3,(H,23,26)/t17-,18?/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against recombinant human calpain 1


Bioorg Med Chem Lett 14: 1035-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.037
BindingDB Entry DOI: 10.7270/Q27H1K45
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50142305
PNG
(2-Ethyl-1,1-dioxo-1,2,3,4,6,7-hexahydro-5,8-dioxa-...)
Show SMILES CCN1C(Cc2cc3OCCOc3cc2S1(=O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C31H33N3O7S/c1-2-34-25(18-23-19-26-27(41-16-15-40-26)20-28(23)42(34,38)39)30(36)33-24(17-22-11-7-4-8-12-22)29(35)31(37)32-14-13-21-9-5-3-6-10-21/h3-12,19-20,24-25H,2,13-18H2,1H3,(H,32,37)(H,33,36)/t24-,25?/m0/s1
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n/an/a 63n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against recombinant human calpain 1


Bioorg Med Chem Lett 14: 1035-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.037
BindingDB Entry DOI: 10.7270/Q27H1K45
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50142276
PNG
(2-Ethyl-1,1-dioxo-1,2,3,4,6,7-hexahydro-5,8-dioxa-...)
Show SMILES CCN1C(Cc2cc3OCCOc3cc2S1(=O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCNS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C31H34N4O9S2/c1-2-35-25(18-22-19-26-27(44-16-15-43-26)20-28(22)46(35,41)42)30(37)34-24(17-21-9-5-3-6-10-21)29(36)31(38)32-13-14-33-45(39,40)23-11-7-4-8-12-23/h3-12,19-20,24-25,33H,2,13-18H2,1H3,(H,32,38)(H,34,37)/t24-,25?/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against recombinant human calpain 1


Bioorg Med Chem Lett 14: 1035-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.037
BindingDB Entry DOI: 10.7270/Q27H1K45
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50142306
PNG
(1,1-Dioxo-1,2,3,4,6,7-hexahydro-5,8-dioxa-1lambda*...)
Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCNS(=O)(=O)c1ccccc1)C1Cc2cc3OCCOc3cc2S(=O)(=O)N1
Show InChI InChI=1S/C29H30N4O9S2/c34-27(29(36)30-11-12-31-43(37,38)21-9-5-2-6-10-21)22(15-19-7-3-1-4-8-19)32-28(35)23-16-20-17-24-25(42-14-13-41-24)18-26(20)44(39,40)33-23/h1-10,17-18,22-23,31,33H,11-16H2,(H,30,36)(H,32,35)/t22-,23?/m0/s1
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n/an/a 76n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against recombinant human calpain 1


Bioorg Med Chem Lett 14: 1035-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.037
BindingDB Entry DOI: 10.7270/Q27H1K45
More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens (Human))
BDBM50142276
PNG
(2-Ethyl-1,1-dioxo-1,2,3,4,6,7-hexahydro-5,8-dioxa-...)
Show SMILES CCN1C(Cc2cc3OCCOc3cc2S1(=O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCNS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C31H34N4O9S2/c1-2-35-25(18-22-19-26-27(44-16-15-43-26)20-28(22)46(35,41)42)30(37)34-24(17-21-9-5-3-6-10-21)29(36)31(38)32-13-14-33-45(39,40)23-11-7-4-8-12-23/h3-12,19-20,24-25,33H,2,13-18H2,1H3,(H,32,38)(H,34,37)/t24-,25?/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human calpain 1 in Molt-4 cells (intact human T-cell leukemia cell line)


Bioorg Med Chem Lett 14: 1035-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.037
BindingDB Entry DOI: 10.7270/Q27H1K45
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50105231
PNG
((3S) 2-Ethyl-1,1-dioxo-1,2,3,4,6,7-hexahydro-5,8-d...)
Show SMILES CCN1C(Cc2cc3OCCOc3cc2S1(=O)=O)C(=O)N[C@@H](Cc1ccccc1)C=O
Show InChI InChI=1S/C22H24N2O6S/c1-2-24-18(22(26)23-17(14-25)10-15-6-4-3-5-7-15)11-16-12-19-20(30-9-8-29-19)13-21(16)31(24,27)28/h3-7,12-14,17-18H,2,8-11H2,1H3,(H,23,26)/t17-,18?/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity towards human calpain I


J Med Chem 44: 3488-503 (2001)


Article DOI: 10.1021/jm010178b
BindingDB Entry DOI: 10.7270/Q2G44PKR
More data for this
Ligand-Target Pair