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Compile Data Set for Download or QSAR

Found 88 hits from CHDI Management, Inc.   
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
Caspase-3


(Homo sapiens (human))
BDBM50355111
PNG
(CHEMBL1835210)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C25H39N5O10/c1-11(2)19(26-13(5)31)23(37)27-14(9-17(32)33)21(35)29-20(12(3)4)24(38)30-8-6-7-16(30)22(36)28-15-10-18(34)40-25(15)39/h11-12,14-16,19-20,25,39H,6-10H2,1-5H3,(H,26,31)(H,27,37)(H,28,36)(H,29,35)(H,32,33)/t14-,15-,16-,19-,20-,25?/m0/s1
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n/an/a 12n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50355109
PNG
(CHEMBL1835209)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C23H37N5O10/c1-9(2)17(25-12(6)29)22(36)26-13(7-15(30)31)20(34)28-18(10(3)4)21(35)24-11(5)19(33)27-14-8-16(32)38-23(14)37/h9-11,13-14,17-18,23,37H,7-8H2,1-6H3,(H,24,35)(H,25,29)(H,26,36)(H,27,33)(H,28,34)(H,30,31)/t11-,13-,14-,17-,18-,23?/m0/s1
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n/an/a 15n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-2


(Homo sapiens (human))
BDBM50355101
PNG
(CHEMBL1835324)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCc2ccccc2[C@H]1C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C30H41N5O10/c1-14(2)23(31-16(5)36)27(41)32-19(12-21(37)38)26(40)34-24(15(3)4)29(43)35-11-10-17-8-6-7-9-18(17)25(35)28(42)33-20-13-22(39)45-30(20)44/h6-9,14-15,19-20,23-25,30,44H,10-13H2,1-5H3,(H,31,36)(H,32,41)(H,33,42)(H,34,40)(H,37,38)/t19-,20-,23-,24-,25-,30?/m0/s1
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n/an/a 22n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50355099
PNG
(CHEMBL1835322)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCCC[C@H]1C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C26H41N5O10/c1-12(2)20(27-14(5)32)24(38)28-15(10-18(33)34)22(36)30-21(13(3)4)25(39)31-9-7-6-8-17(31)23(37)29-16-11-19(35)41-26(16)40/h12-13,15-17,20-21,26,40H,6-11H2,1-5H3,(H,27,32)(H,28,38)(H,29,37)(H,30,36)(H,33,34)/t15-,16-,17-,20-,21-,26?/m0/s1
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n/an/a 24n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal FLAG-tagged human caspase-3 expressed in HEK293 T17 cells using Ac-DEVD-AMC coumarin-120 as substrate pre-incubated for 2 hr...


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50355099
PNG
(CHEMBL1835322)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCCC[C@H]1C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C26H41N5O10/c1-12(2)20(27-14(5)32)24(38)28-15(10-18(33)34)22(36)30-21(13(3)4)25(39)31-9-7-6-8-17(31)23(37)29-16-11-19(35)41-26(16)40/h12-13,15-17,20-21,26,40H,6-11H2,1-5H3,(H,27,32)(H,28,38)(H,29,37)(H,30,36)(H,33,34)/t15-,16-,17-,20-,21-,26?/m0/s1
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n/an/a 26n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50355110
PNG
(CHEMBL1835208)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C27H45N5O11/c1-12(2)20(28-14(5)33)24(39)29-15(9-18(34)35)22(37)32-21(13(3)4)25(40)31-17(11-42-27(6,7)8)23(38)30-16-10-19(36)43-26(16)41/h12-13,15-17,20-21,26,41H,9-11H2,1-8H3,(H,28,33)(H,29,39)(H,30,38)(H,31,40)(H,32,37)(H,34,35)/t15-,16-,17-,20-,21-,26?/m0/s1
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n/an/a 29n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-2


(Homo sapiens (human))
BDBM50355110
PNG
(CHEMBL1835208)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C27H45N5O11/c1-12(2)20(28-14(5)33)24(39)29-15(9-18(34)35)22(37)32-21(13(3)4)25(40)31-17(11-42-27(6,7)8)23(38)30-16-10-19(36)43-26(16)41/h12-13,15-17,20-21,26,41H,9-11H2,1-8H3,(H,28,33)(H,29,39)(H,30,38)(H,31,40)(H,32,37)(H,34,35)/t15-,16-,17-,20-,21-,26?/m0/s1
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n/an/a 41n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-2


(Homo sapiens (human))
BDBM50355111
PNG
(CHEMBL1835210)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C25H39N5O10/c1-11(2)19(26-13(5)31)23(37)27-14(9-17(32)33)21(35)29-20(12(3)4)24(38)30-8-6-7-16(30)22(36)28-15-10-18(34)40-25(15)39/h11-12,14-16,19-20,25,39H,6-10H2,1-5H3,(H,26,31)(H,27,37)(H,28,36)(H,29,35)(H,32,33)/t14-,15-,16-,19-,20-,25?/m0/s1
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n/an/a 41n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-2


(Homo sapiens (human))
BDBM50355109
PNG
(CHEMBL1835209)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C23H37N5O10/c1-9(2)17(25-12(6)29)22(36)26-13(7-15(30)31)20(34)28-18(10(3)4)21(35)24-11(5)19(33)27-14-8-16(32)38-23(14)37/h9-11,13-14,17-18,23,37H,7-8H2,1-6H3,(H,24,35)(H,25,29)(H,26,36)(H,27,33)(H,28,34)(H,30,31)/t11-,13-,14-,17-,18-,23?/m0/s1
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n/an/a 46n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-2


(Homo sapiens (human))
BDBM50355094
PNG
(CHEMBL1835317)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CC[C@H](CC(C)(C)C)[C@H]1C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C30H49N5O10/c1-14(2)22(31-16(5)36)26(41)32-18(11-20(37)38)25(40)34-23(15(3)4)28(43)35-10-9-17(13-30(6,7)8)24(35)27(42)33-19-12-21(39)45-29(19)44/h14-15,17-19,22-24,29,44H,9-13H2,1-8H3,(H,31,36)(H,32,41)(H,33,42)(H,34,40)(H,37,38)/t17-,18+,19+,22+,23+,24+,29?/m1/s1
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n/an/a 50n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-2


(Homo sapiens (human))
BDBM50355103
PNG
(CHEMBL1835399)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCc2cc(C)ccc2C1C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C31H43N5O10/c1-14(2)24(32-17(6)37)28(42)33-20(12-22(38)39)27(41)35-25(15(3)4)30(44)36-10-9-18-11-16(5)7-8-19(18)26(36)29(43)34-21-13-23(40)46-31(21)45/h7-8,11,14-15,20-21,24-26,31,45H,9-10,12-13H2,1-6H3,(H,32,37)(H,33,42)(H,34,43)(H,35,41)(H,38,39)/t20-,21-,24-,25-,26?,31?/m0/s1
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n/an/a 50n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50355112
PNG
(CHEMBL1835211)
Show SMILES CO[C@H]1CCN([C@@H]1C(=O)N[C@H]1CC(=O)OC1O)C(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C
Show InChI InChI=1S/C26H41N5O11/c1-11(2)19(27-13(5)32)23(37)28-14(9-17(33)34)22(36)30-20(12(3)4)25(39)31-8-7-16(41-6)21(31)24(38)29-15-10-18(35)42-26(15)40/h11-12,14-16,19-21,26,40H,7-10H2,1-6H3,(H,27,32)(H,28,37)(H,29,38)(H,30,36)(H,33,34)/t14-,15-,16-,19-,20-,21-,26?/m0/s1
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n/an/a 59n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-2


(Homo sapiens (human))
BDBM50355102
PNG
(CHEMBL1835325)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCc2ccc(C)cc2C1C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C31H43N5O10/c1-14(2)24(32-17(6)37)28(42)33-20(12-22(38)39)27(41)35-25(15(3)4)30(44)36-10-9-18-8-7-16(5)11-19(18)26(36)29(43)34-21-13-23(40)46-31(21)45/h7-8,11,14-15,20-21,24-26,31,45H,9-10,12-13H2,1-6H3,(H,32,37)(H,33,42)(H,34,43)(H,35,41)(H,38,39)/t20-,21-,24-,25-,26?,31?/m0/s1
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n/an/a 60n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-2


(Homo sapiens (human))
BDBM50355099
PNG
(CHEMBL1835322)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCCC[C@H]1C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C26H41N5O10/c1-12(2)20(27-14(5)32)24(38)28-15(10-18(33)34)22(36)30-21(13(3)4)25(39)31-9-7-6-8-17(31)23(37)29-16-11-19(35)41-26(16)40/h12-13,15-17,20-21,26,40H,6-11H2,1-5H3,(H,27,32)(H,28,38)(H,29,37)(H,30,36)(H,33,34)/t15-,16-,17-,20-,21-,26?/m0/s1
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n/an/a 86n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50355111
PNG
(CHEMBL1835210)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C25H39N5O10/c1-11(2)19(26-13(5)31)23(37)27-14(9-17(32)33)21(35)29-20(12(3)4)24(38)30-8-6-7-16(30)22(36)28-15-10-18(34)40-25(15)39/h11-12,14-16,19-20,25,39H,6-10H2,1-5H3,(H,26,31)(H,27,37)(H,28,36)(H,29,35)(H,32,33)/t14-,15-,16-,19-,20-,25?/m0/s1
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n/an/a 92n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal FLAG-tagged human caspase-3 expressed in HEK293 T17 cells using Ac-DEVD-AMC coumarin-120 as substrate pre-incubated for 2 hr...


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-2


(Homo sapiens (human))
BDBM50355112
PNG
(CHEMBL1835211)
Show SMILES CO[C@H]1CCN([C@@H]1C(=O)N[C@H]1CC(=O)OC1O)C(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C
Show InChI InChI=1S/C26H41N5O11/c1-11(2)19(27-13(5)32)23(37)28-14(9-17(33)34)22(36)30-20(12(3)4)25(39)31-8-7-16(41-6)21(31)24(38)29-15-10-18(35)42-26(15)40/h11-12,14-16,19-21,26,40H,7-10H2,1-6H3,(H,27,32)(H,28,37)(H,29,38)(H,30,36)(H,33,34)/t14-,15-,16-,19-,20-,21-,26?/m0/s1
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n/an/a 108n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-2


(Homo sapiens (human))
BDBM50355097
PNG
(CHEMBL1835320)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@H]1CC(=O)OC1O)C1CCCCC1
Show InChI InChI=1S/C31H49N5O10/c1-15(2)24(32-17(5)37)28(42)33-20(13-22(38)39)27(41)35-25(16(3)4)30(44)36-12-11-19(18-9-7-6-8-10-18)26(36)29(43)34-21-14-23(40)46-31(21)45/h15-16,18-21,24-26,31,45H,6-14H2,1-5H3,(H,32,37)(H,33,42)(H,34,43)(H,35,41)(H,38,39)/t19-,20+,21+,24+,25+,26+,31?/m1/s1
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CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-2


(Homo sapiens (human))
BDBM50355098
PNG
(CHEMBL1835321)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1Cc2ccccc2C1C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C29H39N5O10/c1-13(2)22(30-15(5)35)26(40)31-18(10-20(36)37)25(39)33-23(14(3)4)28(42)34-12-16-8-6-7-9-17(16)24(34)27(41)32-19-11-21(38)44-29(19)43/h6-9,13-14,18-19,22-24,29,43H,10-12H2,1-5H3,(H,30,35)(H,31,40)(H,32,41)(H,33,39)(H,36,37)/t18-,19-,22-,23-,24?,29?/m0/s1
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CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-2


(Homo sapiens (human))
BDBM50355107
PNG
(CHEMBL1835403)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCc2cc(Br)ccc2C1C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C30H40BrN5O10/c1-13(2)23(32-15(5)37)27(42)33-19(11-21(38)39)26(41)35-24(14(3)4)29(44)36-9-8-16-10-17(31)6-7-18(16)25(36)28(43)34-20-12-22(40)46-30(20)45/h6-7,10,13-14,19-20,23-25,30,45H,8-9,11-12H2,1-5H3,(H,32,37)(H,33,42)(H,34,43)(H,35,41)(H,38,39)/t19-,20-,23-,24-,25?,30?/m0/s1
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n/an/a 163n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-2


(Homo sapiens (human))
BDBM50355093
PNG
(CHEMBL1835316)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CC[C@H](Oc2ncccn2)[C@H]1C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C29H41N7O11/c1-13(2)21(32-15(5)37)25(42)33-16(11-19(38)39)24(41)35-22(14(3)4)27(44)36-10-7-18(46-29-30-8-6-9-31-29)23(36)26(43)34-17-12-20(40)47-28(17)45/h6,8-9,13-14,16-18,21-23,28,45H,7,10-12H2,1-5H3,(H,32,37)(H,33,42)(H,34,43)(H,35,41)(H,38,39)/t16-,17-,18-,21-,22-,23-,28?/m0/s1
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CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50355101
PNG
(CHEMBL1835324)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCc2ccccc2[C@H]1C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C30H41N5O10/c1-14(2)23(31-16(5)36)27(41)32-19(12-21(37)38)26(40)34-24(15(3)4)29(43)35-11-10-17-8-6-7-9-18(17)25(35)28(42)33-20-13-22(39)45-30(20)44/h6-9,14-15,19-20,23-25,30,44H,10-13H2,1-5H3,(H,31,36)(H,32,41)(H,33,42)(H,34,40)(H,37,38)/t19-,20-,23-,24-,25-,30?/m0/s1
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n/an/a 233n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-2


(Homo sapiens (human))
BDBM50355089
PNG
(CHEMBL1835212)
Show SMILES CC(C)O[C@H]1CCN([C@@H]1C(=O)N[C@H]1CC(=O)OC1O)C(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C
Show InChI InChI=1S/C28H45N5O11/c1-12(2)21(29-15(7)34)25(39)30-16(10-19(35)36)24(38)32-22(13(3)4)27(41)33-9-8-18(43-14(5)6)23(33)26(40)31-17-11-20(37)44-28(17)42/h12-14,16-18,21-23,28,42H,8-11H2,1-7H3,(H,29,34)(H,30,39)(H,31,40)(H,32,38)(H,35,36)/t16-,17-,18-,21-,22-,23-,28?/m0/s1
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n/an/a 246n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50355098
PNG
(CHEMBL1835321)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1Cc2ccccc2C1C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C29H39N5O10/c1-13(2)22(30-15(5)35)26(40)31-18(10-20(36)37)25(39)33-23(14(3)4)28(42)34-12-16-8-6-7-9-17(16)24(34)27(41)32-19-11-21(38)44-29(19)43/h6-9,13-14,18-19,22-24,29,43H,10-12H2,1-5H3,(H,30,35)(H,31,40)(H,32,41)(H,33,39)(H,36,37)/t18-,19-,22-,23-,24?,29?/m0/s1
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CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50355109
PNG
(CHEMBL1835209)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C23H37N5O10/c1-9(2)17(25-12(6)29)22(36)26-13(7-15(30)31)20(34)28-18(10(3)4)21(35)24-11(5)19(33)27-14-8-16(32)38-23(14)37/h9-11,13-14,17-18,23,37H,7-8H2,1-6H3,(H,24,35)(H,25,29)(H,26,36)(H,27,33)(H,28,34)(H,30,31)/t11-,13-,14-,17-,18-,23?/m0/s1
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CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal FLAG-tagged human caspase-3 expressed in HEK293 T17 cells using Ac-DEVD-AMC coumarin-120 as substrate pre-incubated for 2 hr...


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-2


(Homo sapiens (human))
BDBM50355090
PNG
(CHEMBL1835313)
Show SMILES CCC(C)O[C@H]1CCN([C@@H]1C(=O)N[C@H]1CC(=O)OC1O)C(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C
Show InChI InChI=1S/C29H47N5O11/c1-8-15(6)44-19-9-10-34(24(19)27(41)32-18-12-21(38)45-29(18)43)28(42)23(14(4)5)33-25(39)17(11-20(36)37)31-26(40)22(13(2)3)30-16(7)35/h13-15,17-19,22-24,29,43H,8-12H2,1-7H3,(H,30,35)(H,31,40)(H,32,41)(H,33,39)(H,36,37)/t15?,17-,18-,19-,22-,23-,24-,29?/m0/s1
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CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50355110
PNG
(CHEMBL1835208)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C27H45N5O11/c1-12(2)20(28-14(5)33)24(39)29-15(9-18(34)35)22(37)32-21(13(3)4)25(40)31-17(11-42-27(6,7)8)23(38)30-16-10-19(36)43-26(16)41/h12-13,15-17,20-21,26,41H,9-11H2,1-8H3,(H,28,33)(H,29,39)(H,30,38)(H,31,40)(H,32,37)(H,34,35)/t15-,16-,17-,20-,21-,26?/m0/s1
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CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal FLAG-tagged human caspase-3 expressed in HEK293 T17 cells using Ac-DEVD-AMC coumarin-120 as substrate pre-incubated for 2 hr...


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-2


(Homo sapiens (human))
BDBM50355095
PNG
(CHEMBL1835318)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@H]1CC(=O)OC1O)c1ccccc1
Show InChI InChI=1S/C31H43N5O10/c1-15(2)24(32-17(5)37)28(42)33-20(13-22(38)39)27(41)35-25(16(3)4)30(44)36-12-11-19(18-9-7-6-8-10-18)26(36)29(43)34-21-14-23(40)46-31(21)45/h6-10,15-16,19-21,24-26,31,45H,11-14H2,1-5H3,(H,32,37)(H,33,42)(H,34,43)(H,35,41)(H,38,39)/t19-,20+,21+,24+,25+,26+,31?/m1/s1
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CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-2


(Homo sapiens (human))
BDBM50355091
PNG
(CHEMBL1835314)
Show SMILES CC(C)CO[C@H]1CCN([C@@H]1C(=O)N[C@H]1CC(=O)OC1O)C(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C
Show InChI InChI=1S/C29H47N5O11/c1-13(2)12-44-19-8-9-34(24(19)27(41)32-18-11-21(38)45-29(18)43)28(42)23(15(5)6)33-25(39)17(10-20(36)37)31-26(40)22(14(3)4)30-16(7)35/h13-15,17-19,22-24,29,43H,8-12H2,1-7H3,(H,30,35)(H,31,40)(H,32,41)(H,33,39)(H,36,37)/t17-,18-,19-,22-,23-,24-,29?/m0/s1
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CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-2


(Homo sapiens (human))
BDBM50355106
PNG
(CHEMBL1835402)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCc2ccc(O)cc2C1C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C30H41N5O11/c1-13(2)23(31-15(5)36)27(42)32-19(11-21(38)39)26(41)34-24(14(3)4)29(44)35-9-8-16-6-7-17(37)10-18(16)25(35)28(43)33-20-12-22(40)46-30(20)45/h6-7,10,13-14,19-20,23-25,30,37,45H,8-9,11-12H2,1-5H3,(H,31,36)(H,32,42)(H,33,43)(H,34,41)(H,38,39)/t19-,20-,23-,24-,25?,30?/m0/s1
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n/an/a 459n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-2


(Homo sapiens (human))
BDBM50355108
PNG
(CHEMBL1835404)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCc2ccc(Br)cc2C1C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C30H40BrN5O10/c1-13(2)23(32-15(5)37)27(42)33-19(11-21(38)39)26(41)35-24(14(3)4)29(44)36-9-8-16-6-7-17(31)10-18(16)25(36)28(43)34-20-12-22(40)46-30(20)45/h6-7,10,13-14,19-20,23-25,30,45H,8-9,11-12H2,1-5H3,(H,32,37)(H,33,42)(H,34,43)(H,35,41)(H,38,39)/t19-,20-,23-,24-,25?,30?/m0/s1
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n/an/a 573n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-2


(Homo sapiens (human))
BDBM50355111
PNG
(CHEMBL1835210)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C25H39N5O10/c1-11(2)19(26-13(5)31)23(37)27-14(9-17(32)33)21(35)29-20(12(3)4)24(38)30-8-6-7-16(30)22(36)28-15-10-18(34)40-25(15)39/h11-12,14-16,19-20,25,39H,6-10H2,1-5H3,(H,26,31)(H,27,37)(H,28,36)(H,29,35)(H,32,33)/t14-,15-,16-,19-,20-,25?/m0/s1
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n/an/a 635n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Myc-DDK tagged caspase-2 expressed in HEK293 T17 cells using Ac-VDVAD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measu...


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-2


(Homo sapiens (human))
BDBM50355092
PNG
(CHEMBL1835315)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CC[C@H](OC2CCCC2)[C@H]1C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C30H47N5O11/c1-14(2)23(31-16(5)36)27(41)32-18(12-21(37)38)26(40)34-24(15(3)4)29(43)35-11-10-20(45-17-8-6-7-9-17)25(35)28(42)33-19-13-22(39)46-30(19)44/h14-15,17-20,23-25,30,44H,6-13H2,1-5H3,(H,31,36)(H,32,41)(H,33,42)(H,34,40)(H,37,38)/t18-,19-,20-,23-,24-,25-,30?/m0/s1
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n/an/a 772n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-2


(Homo sapiens (human))
BDBM50355098
PNG
(CHEMBL1835321)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1Cc2ccccc2C1C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C29H39N5O10/c1-13(2)22(30-15(5)35)26(40)31-18(10-20(36)37)25(39)33-23(14(3)4)28(42)34-12-16-8-6-7-9-17(16)24(34)27(41)32-19-11-21(38)44-29(19)43/h6-9,13-14,18-19,22-24,29,43H,10-12H2,1-5H3,(H,30,35)(H,31,40)(H,32,41)(H,33,39)(H,36,37)/t18-,19-,22-,23-,24?,29?/m0/s1
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n/an/a 781n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Myc-DDK tagged caspase-2 expressed in HEK293 T17 cells using Ac-VDVAD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measu...


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50355107
PNG
(CHEMBL1835403)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCc2cc(Br)ccc2C1C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C30H40BrN5O10/c1-13(2)23(32-15(5)37)27(42)33-19(11-21(38)39)26(41)35-24(14(3)4)29(44)36-9-8-16-10-17(31)6-7-18(16)25(36)28(43)34-20-12-22(40)46-30(20)45/h6-7,10,13-14,19-20,23-25,30,45H,8-9,11-12H2,1-5H3,(H,32,37)(H,33,42)(H,34,43)(H,35,41)(H,38,39)/t19-,20-,23-,24-,25?,30?/m0/s1
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n/an/a 907n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50355112
PNG
(CHEMBL1835211)
Show SMILES CO[C@H]1CCN([C@@H]1C(=O)N[C@H]1CC(=O)OC1O)C(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C
Show InChI InChI=1S/C26H41N5O11/c1-11(2)19(27-13(5)32)23(37)28-14(9-17(33)34)22(36)30-20(12(3)4)25(39)31-8-7-16(41-6)21(31)24(38)29-15-10-18(35)42-26(15)40/h11-12,14-16,19-21,26,40H,7-10H2,1-6H3,(H,27,32)(H,28,37)(H,29,38)(H,30,36)(H,33,34)/t14-,15-,16-,19-,20-,21-,26?/m0/s1
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n/an/a 965n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal FLAG-tagged human caspase-3 expressed in HEK293 T17 cells using Ac-DEVD-AMC coumarin-120 as substrate pre-incubated for 2 hr...


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50355108
PNG
(CHEMBL1835404)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCc2ccc(Br)cc2C1C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C30H40BrN5O10/c1-13(2)23(32-15(5)37)27(42)33-19(11-21(38)39)26(41)35-24(14(3)4)29(44)36-9-8-16-6-7-17(31)10-18(16)25(36)28(43)34-20-12-22(40)46-30(20)45/h6-7,10,13-14,19-20,23-25,30,45H,8-9,11-12H2,1-5H3,(H,32,37)(H,33,42)(H,34,43)(H,35,41)(H,38,39)/t19-,20-,23-,24-,25?,30?/m0/s1
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n/an/a 1.08E+3n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-2


(Homo sapiens (human))
BDBM50355099
PNG
(CHEMBL1835322)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCCC[C@H]1C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C26H41N5O10/c1-12(2)20(27-14(5)32)24(38)28-15(10-18(33)34)22(36)30-21(13(3)4)25(39)31-9-7-6-8-17(31)23(37)29-16-11-19(35)41-26(16)40/h12-13,15-17,20-21,26,40H,6-11H2,1-5H3,(H,27,32)(H,28,38)(H,29,37)(H,30,36)(H,33,34)/t15-,16-,17-,20-,21-,26?/m0/s1
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n/an/a 1.12E+3n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Myc-DDK tagged caspase-2 expressed in HEK293 T17 cells using Ac-VDVAD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measu...


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-2


(Homo sapiens (human))
BDBM50355109
PNG
(CHEMBL1835209)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C23H37N5O10/c1-9(2)17(25-12(6)29)22(36)26-13(7-15(30)31)20(34)28-18(10(3)4)21(35)24-11(5)19(33)27-14-8-16(32)38-23(14)37/h9-11,13-14,17-18,23,37H,7-8H2,1-6H3,(H,24,35)(H,25,29)(H,26,36)(H,27,33)(H,28,34)(H,30,31)/t11-,13-,14-,17-,18-,23?/m0/s1
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n/an/a 1.33E+3n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Myc-DDK tagged caspase-2 expressed in HEK293 T17 cells using Ac-VDVAD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measu...


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50355102
PNG
(CHEMBL1835325)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCc2ccc(C)cc2C1C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C31H43N5O10/c1-14(2)24(32-17(6)37)28(42)33-20(12-22(38)39)27(41)35-25(15(3)4)30(44)36-10-9-18-8-7-16(5)11-19(18)26(36)29(43)34-21-13-23(40)46-31(21)45/h7-8,11,14-15,20-21,24-26,31,45H,9-10,12-13H2,1-6H3,(H,32,37)(H,33,42)(H,34,43)(H,35,41)(H,38,39)/t20-,21-,24-,25-,26?,31?/m0/s1
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n/an/a 1.41E+3n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-2


(Homo sapiens (human))
BDBM50355096
PNG
(CHEMBL1835319)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@H]1CC(=O)OC1O)c1ccc(C)cc1
Show InChI InChI=1S/C32H45N5O10/c1-15(2)25(33-18(6)38)29(43)34-21(13-23(39)40)28(42)36-26(16(3)4)31(45)37-12-11-20(19-9-7-17(5)8-10-19)27(37)30(44)35-22-14-24(41)47-32(22)46/h7-10,15-16,20-22,25-27,32,46H,11-14H2,1-6H3,(H,33,38)(H,34,43)(H,35,44)(H,36,42)(H,39,40)/t20-,21+,22+,25+,26+,27+,32?/m1/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-2


(Homo sapiens (human))
BDBM50355110
PNG
(CHEMBL1835208)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C27H45N5O11/c1-12(2)20(28-14(5)33)24(39)29-15(9-18(34)35)22(37)32-21(13(3)4)25(40)31-17(11-42-27(6,7)8)23(38)30-16-10-19(36)43-26(16)41/h12-13,15-17,20-21,26,41H,9-11H2,1-8H3,(H,28,33)(H,29,39)(H,30,38)(H,31,40)(H,32,37)(H,34,35)/t15-,16-,17-,20-,21-,26?/m0/s1
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n/an/a 1.69E+3n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Myc-DDK tagged caspase-2 expressed in HEK293 T17 cells using Ac-VDVAD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measu...


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-2


(Homo sapiens (human))
BDBM50355112
PNG
(CHEMBL1835211)
Show SMILES CO[C@H]1CCN([C@@H]1C(=O)N[C@H]1CC(=O)OC1O)C(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C
Show InChI InChI=1S/C26H41N5O11/c1-11(2)19(27-13(5)32)23(37)28-14(9-17(33)34)22(36)30-20(12(3)4)25(39)31-8-7-16(41-6)21(31)24(38)29-15-10-18(35)42-26(15)40/h11-12,14-16,19-21,26,40H,7-10H2,1-6H3,(H,27,32)(H,28,37)(H,29,38)(H,30,36)(H,33,34)/t14-,15-,16-,19-,20-,21-,26?/m0/s1
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n/an/a 1.94E+3n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Myc-DDK tagged caspase-2 expressed in HEK293 T17 cells using Ac-VDVAD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measu...


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-2


(Homo sapiens (human))
BDBM50355105
PNG
(CHEMBL1835401)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCc2cc(O)ccc2C1C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C30H41N5O11/c1-13(2)23(31-15(5)36)27(42)32-19(11-21(38)39)26(41)34-24(14(3)4)29(44)35-9-8-16-10-17(37)6-7-18(16)25(35)28(43)33-20-12-22(40)46-30(20)45/h6-7,10,13-14,19-20,23-25,30,37,45H,8-9,11-12H2,1-5H3,(H,31,36)(H,32,42)(H,33,43)(H,34,41)(H,38,39)/t19-,20-,23-,24-,25?,30?/m0/s1
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n/an/a 1.98E+3n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-2


(Homo sapiens (human))
BDBM50355104
PNG
(CHEMBL1835400)
Show SMILES COc1cc2CCN(C(C(=O)N[C@H]3CC(=O)OC3O)c2cc1OC)C(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C
Show InChI InChI=1S/C32H45N5O12/c1-14(2)25(33-16(5)38)29(43)34-19(12-23(39)40)28(42)36-26(15(3)4)31(45)37-9-8-17-10-21(47-6)22(48-7)11-18(17)27(37)30(44)35-20-13-24(41)49-32(20)46/h10-11,14-15,19-20,25-27,32,46H,8-9,12-13H2,1-7H3,(H,33,38)(H,34,43)(H,35,44)(H,36,42)(H,39,40)/t19-,20-,25-,26-,27?,32?/m0/s1
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n/an/a 2.19E+3n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-2


(Homo sapiens (human))
BDBM50355101
PNG
(CHEMBL1835324)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCc2ccccc2[C@H]1C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C30H41N5O10/c1-14(2)23(31-16(5)36)27(41)32-19(12-21(37)38)26(40)34-24(15(3)4)29(43)35-11-10-17-8-6-7-9-18(17)25(35)28(42)33-20-13-22(39)45-30(20)44/h6-9,14-15,19-20,23-25,30,44H,10-13H2,1-5H3,(H,31,36)(H,32,41)(H,33,42)(H,34,40)(H,37,38)/t19-,20-,23-,24-,25-,30?/m0/s1
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n/an/a 2.26E+3n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Myc-DDK tagged caspase-2 expressed in HEK293 T17 cells using Ac-VDVAD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measu...


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-2


(Homo sapiens (human))
BDBM50355094
PNG
(CHEMBL1835317)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CC[C@H](CC(C)(C)C)[C@H]1C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C30H49N5O10/c1-14(2)22(31-16(5)36)26(41)32-18(11-20(37)38)25(40)34-23(15(3)4)28(43)35-10-9-17(13-30(6,7)8)24(35)27(42)33-19-12-21(39)45-29(19)44/h14-15,17-19,22-24,29,44H,9-13H2,1-8H3,(H,31,36)(H,32,41)(H,33,42)(H,34,40)(H,37,38)/t17-,18+,19+,22+,23+,24+,29?/m1/s1
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n/an/a 2.36E+3n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Myc-DDK tagged caspase-2 expressed in HEK293 T17 cells using Ac-VDVAD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measu...


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50355096
PNG
(CHEMBL1835319)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@H]1CC(=O)OC1O)c1ccc(C)cc1
Show InChI InChI=1S/C32H45N5O10/c1-15(2)25(33-18(6)38)29(43)34-21(13-23(39)40)28(42)36-26(16(3)4)31(45)37-12-11-20(19-9-7-17(5)8-10-19)27(37)30(44)35-22-14-24(41)47-32(22)46/h7-10,15-16,20-22,25-27,32,46H,11-14H2,1-6H3,(H,33,38)(H,34,43)(H,35,44)(H,36,42)(H,39,40)/t20-,21+,22+,25+,26+,27+,32?/m1/s1
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n/an/a 2.77E+3n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50355094
PNG
(CHEMBL1835317)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CC[C@H](CC(C)(C)C)[C@H]1C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C30H49N5O10/c1-14(2)22(31-16(5)36)26(41)32-18(11-20(37)38)25(40)34-23(15(3)4)28(43)35-10-9-17(13-30(6,7)8)24(35)27(42)33-19-12-21(39)45-29(19)44/h14-15,17-19,22-24,29,44H,9-13H2,1-8H3,(H,31,36)(H,32,41)(H,33,42)(H,34,40)(H,37,38)/t17-,18+,19+,22+,23+,24+,29?/m1/s1
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n/an/a 2.93E+3n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50355103
PNG
(CHEMBL1835399)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCc2cc(C)ccc2C1C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C31H43N5O10/c1-14(2)24(32-17(6)37)28(42)33-20(12-22(38)39)27(41)35-25(15(3)4)30(44)36-10-9-18-11-16(5)7-8-19(18)26(36)29(43)34-21-13-23(40)46-31(21)45/h7-8,11,14-15,20-21,24-26,31,45H,9-10,12-13H2,1-6H3,(H,32,37)(H,33,42)(H,34,43)(H,35,41)(H,38,39)/t20-,21-,24-,25-,26?,31?/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-2


(Homo sapiens (human))
BDBM50355108
PNG
(CHEMBL1835404)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCc2ccc(Br)cc2C1C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C30H40BrN5O10/c1-13(2)23(32-15(5)37)27(42)33-19(11-21(38)39)26(41)35-24(14(3)4)29(44)36-9-8-16-6-7-17(31)10-18(16)25(36)28(43)34-20-12-22(40)46-30(20)45/h6-7,10,13-14,19-20,23-25,30,45H,8-9,11-12H2,1-5H3,(H,32,37)(H,33,42)(H,34,43)(H,35,41)(H,38,39)/t19-,20-,23-,24-,25?,30?/m0/s1
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n/an/a 3.11E+3n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Myc-DDK tagged caspase-2 expressed in HEK293 T17 cells using Ac-VDVAD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measu...


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
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