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Compile Data Set for Download or QSAR

Found 215 hits with Last Name = 'limpachayaporn' and Initial = 'p'   
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
Caspase-3


(Homo sapiens (Human))
BDBM10320
PNG
((S)-1-Methyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...)
Show SMILES CN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COc1ccccc1
Show InChI InChI=1/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/s2
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15n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Caspase-3


(Homo sapiens (Human))
BDBM10320
PNG
((S)-1-Methyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...)
Show SMILES CN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COc1ccccc1
Show InChI InChI=1/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/s2
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15n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase-3 assessed as Ac-DEVD-AMC conversion to 7-amino-4-methylcoumarin incubated for 10 mins prior to substrate add...


J Med Chem 56: 4509-20 (2013)


Article DOI: 10.1021/jm400257a
BindingDB Entry DOI: 10.7270/Q2MP54N5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Caspase-7


(Homo sapiens (Human))
BDBM10320
PNG
((S)-1-Methyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...)
Show SMILES CN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COc1ccccc1
Show InChI InChI=1/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/s2
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47n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM10320
PNG
((S)-1-Methyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...)
Show SMILES CN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COc1ccccc1
Show InChI InChI=1/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/s2
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47n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase-7 assessed as Ac-DEVD-AMC conversion to 7-amino-4-methylcoumarin incubated for 10 mins prior to substrate add...


J Med Chem 56: 4509-20 (2013)


Article DOI: 10.1021/jm400257a
BindingDB Entry DOI: 10.7270/Q2MP54N5
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10305
PNG
((S)-5-[1-(2-Methoxymethyl)pyrrolidinylsulfonyl]isa...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2NC(=O)C(=O)c2c1
Show InChI InChI=1/C14H16N2O5S/c1-21-8-9-3-2-6-16(9)22(19,20)10-4-5-12-11(7-10)13(17)14(18)15-12/h4-5,7,9H,2-3,6,8H2,1H3,(H,15,17,18)/t9-/s2
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60n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase-3 assessed as Ac-DEVD-AMC conversion to 7-amino-4-methylcoumarin incubated for 10 mins prior to substrate add...


J Med Chem 56: 4509-20 (2013)


Article DOI: 10.1021/jm400257a
BindingDB Entry DOI: 10.7270/Q2MP54N5
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10305
PNG
((S)-5-[1-(2-Methoxymethyl)pyrrolidinylsulfonyl]isa...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2NC(=O)C(=O)c2c1
Show InChI InChI=1/C14H16N2O5S/c1-21-8-9-3-2-6-16(9)22(19,20)10-4-5-12-11(7-10)13(17)14(18)15-12/h4-5,7,9H,2-3,6,8H2,1H3,(H,15,17,18)/t9-/s2
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60n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM10305
PNG
((S)-5-[1-(2-Methoxymethyl)pyrrolidinylsulfonyl]isa...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2NC(=O)C(=O)c2c1
Show InChI InChI=1/C14H16N2O5S/c1-21-8-9-3-2-6-16(9)22(19,20)10-4-5-12-11(7-10)13(17)14(18)15-12/h4-5,7,9H,2-3,6,8H2,1H3,(H,15,17,18)/t9-/s2
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170n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase-7 assessed as Ac-DEVD-AMC conversion to 7-amino-4-methylcoumarin incubated for 10 mins prior to substrate add...


J Med Chem 56: 4509-20 (2013)


Article DOI: 10.1021/jm400257a
BindingDB Entry DOI: 10.7270/Q2MP54N5
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM10305
PNG
((S)-5-[1-(2-Methoxymethyl)pyrrolidinylsulfonyl]isa...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2NC(=O)C(=O)c2c1
Show InChI InChI=1/C14H16N2O5S/c1-21-8-9-3-2-6-16(9)22(19,20)10-4-5-12-11(7-10)13(17)14(18)15-12/h4-5,7,9H,2-3,6,8H2,1H3,(H,15,17,18)/t9-/s2
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170n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50434076
PNG
(CHEMBL2381343)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CC[C@H](F)CO)C(=O)C(=O)c2c1
Show InChI InChI=1/C18H23FN2O6S/c1-27-11-13-3-2-7-21(13)28(25,26)14-4-5-16-15(9-14)17(23)18(24)20(16)8-6-12(19)10-22/h4-5,9,12-13,22H,2-3,6-8,10-11H2,1H3/t12-,13-/s2
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n/an/a 0.951n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase-7 assessed as Ac-DEVD-AMC conversion to 7-amino-4-methylcoumarin incubated for 10 mins prior to substrate add...


J Med Chem 56: 4509-20 (2013)


Article DOI: 10.1021/jm400257a
BindingDB Entry DOI: 10.7270/Q2MP54N5
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50200302
PNG
((S)-5-(2-(methoxymethyl)pyrrolidin-1-ylsulfonyl)-1...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(C)C(=O)C(=O)c2c1
Show InChI InChI=1/C15H18N2O5S/c1-16-13-6-5-11(8-12(13)14(18)15(16)19)23(20,21)17-7-3-4-10(17)9-22-2/h5-6,8,10H,3-4,7,9H2,1-2H3/t10-/s2
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n/an/a 2.40n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50031605
PNG
(CHEMBL3359197)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1cc2C(=O)C(=O)N(CCCCO)c2c(Br)c1
Show InChI InChI=1/C18H23BrN2O6S/c1-27-11-12-5-4-7-21(12)28(25,26)13-9-14-16(15(19)10-13)20(6-2-3-8-22)18(24)17(14)23/h9-10,12,22H,2-8,11H2,1H3/t12-/s2
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n/an/a 2.60n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50031610
PNG
(CHEMBL3359202)
Show SMILES CCCCN1C(=O)C(=O)c2cc(cc(F)c12)S(=O)(=O)N1CCC[C@H]1COC
Show InChI InChI=1/C18H23FN2O5S/c1-3-4-7-20-16-14(17(22)18(20)23)9-13(10-15(16)19)27(24,25)21-8-5-6-12(21)11-26-2/h9-10,12H,3-8,11H2,1-2H3/t12-/s2
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n/an/a 2.90n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50031602
PNG
(CHEMBL3359194)
Show SMILES CCCCN1C(=O)C(=O)c2cc(cc(Br)c12)S(=O)(=O)N1CCC[C@H]1COC
Show InChI InChI=1/C18H23BrN2O5S/c1-3-4-7-20-16-14(17(22)18(20)23)9-13(10-15(16)19)27(24,25)21-8-5-6-12(21)11-26-2/h9-10,12H,3-8,11H2,1-2H3/t12-/s2
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n/an/a 3.30n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50031608
PNG
(CHEMBL3359200)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1cc2C(=O)C(=O)N(CCCF)c2c(Cl)c1
Show InChI InChI=1/C17H20ClFN2O5S/c1-26-10-11-4-2-7-21(11)27(24,25)12-8-13-15(14(18)9-12)20(6-3-5-19)17(23)16(13)22/h8-9,11H,2-7,10H2,1H3/t11-/s2
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n/an/a 4.80n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50431505
PNG
(CHEMBL2348701)
Show SMILES CCCCN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COCCF
Show InChI InChI=1/C19H25FN2O5S/c1-2-3-9-21-17-7-6-15(12-16(17)18(23)19(21)24)28(25,26)22-10-4-5-14(22)13-27-11-8-20/h6-7,12,14H,2-5,8-11,13H2,1H3/t14-/s2
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n/an/a 4.80n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as decrease in AMC release using Ac-Asp-Glu-Val-Asp-AMC as substrate preincubated with enzyme for ...


Bioorg Med Chem 21: 2025-36 (2013)


Article DOI: 10.1016/j.bmc.2013.01.011
BindingDB Entry DOI: 10.7270/Q25D8T5H
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50257248
PNG
((S)-5-[1-(2-Methoxymethylpyrrolidinyl)sulfonyl]-1-...)
Show SMILES CCCN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COC
Show InChI InChI=1/C17H22N2O5S/c1-3-8-18-15-7-6-13(10-14(15)16(20)17(18)21)25(22,23)19-9-4-5-12(19)11-24-2/h6-7,10,12H,3-5,8-9,11H2,1-2H3/t12-/s2
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n/an/a 5.30n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50031604
PNG
(CHEMBL3359196)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1cc2C(=O)C(=O)N(CCCCF)c2c(Br)c1
Show InChI InChI=1/C18H22BrFN2O5S/c1-27-11-12-5-4-8-22(12)28(25,26)13-9-14-16(15(19)10-13)21(7-3-2-6-20)18(24)17(14)23/h9-10,12H,2-8,11H2,1H3/t12-/s2
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n/an/a 6n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50431517
PNG
(CHEMBL2348860)
Show SMILES CCCCN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COCC(F)(F)F
Show InChI InChI=1/C19H23F3N2O5S/c1-2-3-8-23-16-7-6-14(10-15(16)17(25)18(23)26)30(27,28)24-9-4-5-13(24)11-29-12-19(20,21)22/h6-7,10,13H,2-5,8-9,11-12H2,1H3/t13-/s2
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n/an/a 7.5n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as decrease in AMC release using Ac-Asp-Glu-Val-Asp-AMC as substrate preincubated with enzyme for ...


Bioorg Med Chem 21: 2025-36 (2013)


Article DOI: 10.1016/j.bmc.2013.01.011
BindingDB Entry DOI: 10.7270/Q25D8T5H
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50257249
PNG
((S)-1-Butyl-5-[1-(2-methoxymethylpyrrolidinyl)sulf...)
Show SMILES CCCCN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COC
Show InChI InChI=1/C18H24N2O5S/c1-3-4-9-19-16-8-7-14(11-15(16)17(21)18(19)22)26(23,24)20-10-5-6-13(20)12-25-2/h7-8,11,13H,3-6,9-10,12H2,1-2H3/t13-/s2
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n/an/a 8.10n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50031610
PNG
(CHEMBL3359202)
Show SMILES CCCCN1C(=O)C(=O)c2cc(cc(F)c12)S(=O)(=O)N1CCC[C@H]1COC
Show InChI InChI=1/C18H23FN2O5S/c1-3-4-7-20-16-14(17(22)18(20)23)9-13(10-15(16)19)27(24,25)21-8-5-6-12(21)11-26-2/h9-10,12H,3-8,11H2,1-2H3/t12-/s2
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n/an/a 9.70n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50431504
PNG
(CHEMBL2348702)
Show SMILES FCCCCN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COCCF
Show InChI InChI=1/C19H24F2N2O5S/c20-7-1-2-9-22-17-6-5-15(12-16(17)18(24)19(22)25)29(26,27)23-10-3-4-14(23)13-28-11-8-21/h5-6,12,14H,1-4,7-11,13H2/t14-/s2
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n/an/a 9.70n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as decrease in AMC release using Ac-Asp-Glu-Val-Asp-AMC as substrate preincubated with enzyme for ...


Bioorg Med Chem 21: 2025-36 (2013)


Article DOI: 10.1016/j.bmc.2013.01.011
BindingDB Entry DOI: 10.7270/Q25D8T5H
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50431513
PNG
(CHEMBL2348693)
Show SMILES COCC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CCCCF)C(=O)C(=O)c2c1
Show InChI InChI=1/C19H25FN2O5S/c1-27-12-8-14-5-4-11-22(14)28(25,26)15-6-7-17-16(13-15)18(23)19(24)21(17)10-3-2-9-20/h6-7,13-14H,2-5,8-12H2,1H3/t14-/s2
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n/an/a 12n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as decrease in AMC release using Ac-Asp-Glu-Val-Asp-AMC as substrate preincubated with enzyme for ...


Bioorg Med Chem 21: 2025-36 (2013)


Article DOI: 10.1016/j.bmc.2013.01.011
BindingDB Entry DOI: 10.7270/Q25D8T5H
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50434076
PNG
(CHEMBL2381343)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CC[C@H](F)CO)C(=O)C(=O)c2c1
Show InChI InChI=1/C18H23FN2O6S/c1-27-11-13-3-2-7-21(13)28(25,26)14-4-5-16-15(9-14)17(23)18(24)20(16)8-6-12(19)10-22/h4-5,9,12-13,22H,2-3,6-8,10-11H2,1H3/t12-,13-/s2
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n/an/a 12n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase-3 assessed as Ac-DEVD-AMC conversion to 7-amino-4-methylcoumarin incubated for 10 mins prior to substrate add...


J Med Chem 56: 4509-20 (2013)


Article DOI: 10.1021/jm400257a
BindingDB Entry DOI: 10.7270/Q2MP54N5
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50431509
PNG
(CHEMBL2348697)
Show SMILES CCOC[C@@H]1CCCN1S(=O)(=O)c1ccc2NC(=O)C(=O)c2c1
Show InChI InChI=1/C15H18N2O5S/c1-2-22-9-10-4-3-7-17(10)23(20,21)11-5-6-13-12(8-11)14(18)15(19)16-13/h5-6,8,10H,2-4,7,9H2,1H3,(H,16,18,19)/t10-/s2
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n/an/a 13n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as decrease in AMC release using Ac-Asp-Glu-Val-Asp-AMC as substrate preincubated with enzyme for ...


Bioorg Med Chem 21: 2025-36 (2013)


Article DOI: 10.1016/j.bmc.2013.01.011
BindingDB Entry DOI: 10.7270/Q25D8T5H
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50031594
PNG
(CHEMBL3359186)
Show SMILES CCCCN1C(=O)C(=O)c2cc(cc(I)c12)S(=O)(=O)N1CCC[C@H]1COC
Show InChI InChI=1/C18H23IN2O5S/c1-3-4-7-20-16-14(17(22)18(20)23)9-13(10-15(16)19)27(24,25)21-8-5-6-12(21)11-26-2/h9-10,12H,3-8,11H2,1-2H3/t12-/s2
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n/an/a 17n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50031603
PNG
(CHEMBL3359195)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1cc2C(=O)C(=O)N(CCCF)c2c(Br)c1
Show InChI InChI=1/C17H20BrFN2O5S/c1-26-10-11-4-2-7-21(11)27(24,25)12-8-13-15(14(18)9-12)20(6-3-5-19)17(23)16(13)22/h8-9,11H,2-7,10H2,1H3/t11-/s2
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n/an/a 20n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50031592
PNG
(CHEMBL3359184)
Show SMILES CCN1C(=O)C(=O)c2cc(cc(I)c12)S(=O)(=O)N1CCC[C@H]1COC
Show InChI InChI=1/C16H19IN2O5S/c1-3-18-14-12(15(20)16(18)21)7-11(8-13(14)17)25(22,23)19-6-4-5-10(19)9-24-2/h7-8,10H,3-6,9H2,1-2H3/t10-/s2
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n/an/a 20n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50031595
PNG
(CHEMBL3359187)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1cc2C(=O)C(=O)N(CCCF)c2c(I)c1
Show InChI InChI=1/C17H20FIN2O5S/c1-26-10-11-4-2-7-21(11)27(24,25)12-8-13-15(14(19)9-12)20(6-3-5-18)17(23)16(13)22/h8-9,11H,2-7,10H2,1H3/t11-/s2
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n/an/a 20n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50031605
PNG
(CHEMBL3359197)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1cc2C(=O)C(=O)N(CCCCO)c2c(Br)c1
Show InChI InChI=1/C18H23BrN2O6S/c1-27-11-12-5-4-7-21(12)28(25,26)13-9-14-16(15(19)10-13)20(6-2-3-8-22)18(24)17(14)23/h9-10,12,22H,2-8,11H2,1H3/t12-/s2
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n/an/a 23n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50434074
PNG
(CHEMBL2381345)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CC[C@H](O)CF)C(=O)C(=O)c2c1
Show InChI InChI=1/C18H23FN2O6S/c1-27-11-12-3-2-7-21(12)28(25,26)14-4-5-16-15(9-14)17(23)18(24)20(16)8-6-13(22)10-19/h4-5,9,12-13,22H,2-3,6-8,10-11H2,1H3/t12-,13-/s2
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n/an/a 23n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase-3 assessed as Ac-DEVD-AMC conversion to 7-amino-4-methylcoumarin incubated for 10 mins prior to substrate add...


J Med Chem 56: 4509-20 (2013)


Article DOI: 10.1021/jm400257a
BindingDB Entry DOI: 10.7270/Q2MP54N5
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50431514
PNG
(CHEMBL2348692)
Show SMILES CCCCN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1CCOC
Show InChI InChI=1/C19H26N2O5S/c1-3-4-10-20-17-8-7-15(13-16(17)18(22)19(20)23)27(24,25)21-11-5-6-14(21)9-12-26-2/h7-8,13-14H,3-6,9-12H2,1-2H3/t14-/s2
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n/an/a 25n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as decrease in AMC release using Ac-Asp-Glu-Val-Asp-AMC as substrate preincubated with enzyme for ...


Bioorg Med Chem 21: 2025-36 (2013)


Article DOI: 10.1016/j.bmc.2013.01.011
BindingDB Entry DOI: 10.7270/Q25D8T5H
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50434077
PNG
(CHEMBL2381348)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CC[C@@H](O)CF)C(=O)C(=O)c2c1
Show InChI InChI=1/C18H23FN2O6S/c1-27-11-12-3-2-7-21(12)28(25,26)14-4-5-16-15(9-14)17(23)18(24)20(16)8-6-13(22)10-19/h4-5,9,12-13,22H,2-3,6-8,10-11H2,1H3/t12-,13+/s2
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n/an/a 26n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase-3 assessed as Ac-DEVD-AMC conversion to 7-amino-4-methylcoumarin incubated for 10 mins prior to substrate add...


J Med Chem 56: 4509-20 (2013)


Article DOI: 10.1021/jm400257a
BindingDB Entry DOI: 10.7270/Q2MP54N5
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50431508
PNG
(CHEMBL2348698)
Show SMILES CCCCN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COCC
Show InChI InChI=1/C19H26N2O5S/c1-3-5-10-20-17-9-8-15(12-16(17)18(22)19(20)23)27(24,25)21-11-6-7-14(21)13-26-4-2/h8-9,12,14H,3-7,10-11,13H2,1-2H3/t14-/s2
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n/an/a 26n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as decrease in AMC release using Ac-Asp-Glu-Val-Asp-AMC as substrate preincubated with enzyme for ...


Bioorg Med Chem 21: 2025-36 (2013)


Article DOI: 10.1016/j.bmc.2013.01.011
BindingDB Entry DOI: 10.7270/Q25D8T5H
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50031601
PNG
(CHEMBL3359193)
Show SMILES CCCN1C(=O)C(=O)c2cc(cc(Br)c12)S(=O)(=O)N1CCC[C@H]1COC
Show InChI InChI=1/C17H21BrN2O5S/c1-3-6-19-15-13(16(21)17(19)22)8-12(9-14(15)18)26(23,24)20-7-4-5-11(20)10-25-2/h8-9,11H,3-7,10H2,1-2H3/t11-/s2
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n/an/a 26n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50434074
PNG
(CHEMBL2381345)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CC[C@H](O)CF)C(=O)C(=O)c2c1
Show InChI InChI=1/C18H23FN2O6S/c1-27-11-12-3-2-7-21(12)28(25,26)14-4-5-16-15(9-14)17(23)18(24)20(16)8-6-13(22)10-19/h4-5,9,12-13,22H,2-3,6-8,10-11H2,1H3/t12-,13-/s2
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n/an/a 27n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase-7 assessed as Ac-DEVD-AMC conversion to 7-amino-4-methylcoumarin incubated for 10 mins prior to substrate add...


J Med Chem 56: 4509-20 (2013)


Article DOI: 10.1021/jm400257a
BindingDB Entry DOI: 10.7270/Q2MP54N5
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50257355
PNG
((S)-1-(4-Fluorobutyl)-5-[1-(2-methoxymethylpyrroli...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CCCCF)C(=O)C(=O)c2c1
Show InChI InChI=1/C18H23FN2O5S/c1-26-12-13-5-4-10-21(13)27(24,25)14-6-7-16-15(11-14)17(22)18(23)20(16)9-3-2-8-19/h6-7,11,13H,2-5,8-10,12H2,1H3/t13-/s2
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n/an/a 28n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50257249
PNG
((S)-1-Butyl-5-[1-(2-methoxymethylpyrrolidinyl)sulf...)
Show SMILES CCCCN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COC
Show InChI InChI=1/C18H24N2O5S/c1-3-4-9-19-16-8-7-14(11-15(16)17(21)18(19)22)26(23,24)20-10-5-6-13(20)12-25-2/h7-8,11,13H,3-6,9-10,12H2,1-2H3/t13-/s2
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n/an/a 29n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50031604
PNG
(CHEMBL3359196)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1cc2C(=O)C(=O)N(CCCCF)c2c(Br)c1
Show InChI InChI=1/C18H22BrFN2O5S/c1-27-11-12-5-4-8-22(12)28(25,26)13-9-14-16(15(19)10-13)21(7-3-2-6-20)18(24)17(14)23/h9-10,12H,2-8,11H2,1H3/t12-/s2
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n/an/a 32n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50031597
PNG
(CHEMBL3359189)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1cc2C(=O)C(=O)N(CCCCO)c2c(I)c1
Show InChI InChI=1/C18H23IN2O6S/c1-27-11-12-5-4-7-21(12)28(25,26)13-9-14-16(15(19)10-13)20(6-2-3-8-22)18(24)17(14)23/h9-10,12,22H,2-8,11H2,1H3/t12-/s2
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n/an/a 33n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50431510
PNG
(CHEMBL2348696)
Show SMILES COCCCC1CCCN1S(=O)(=O)c1ccc2N(CCCCF)C(=O)C(=O)c2c1
Show InChI InChI=1/C20H27FN2O5S/c1-28-13-5-7-15-6-4-12-23(15)29(26,27)16-8-9-18-17(14-16)19(24)20(25)22(18)11-3-2-10-21/h8-9,14-15H,2-7,10-13H2,1H3
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n/an/a 34n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as decrease in AMC release using Ac-Asp-Glu-Val-Asp-AMC as substrate preincubated with enzyme for ...


Bioorg Med Chem 21: 2025-36 (2013)


Article DOI: 10.1016/j.bmc.2013.01.011
BindingDB Entry DOI: 10.7270/Q25D8T5H
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50031611
PNG
(CHEMBL3359203)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1cc2C(=O)C(=O)N(CCCF)c2c(F)c1
Show InChI InChI=1/C17H20F2N2O5S/c1-26-10-11-4-2-7-21(11)27(24,25)12-8-13-15(14(19)9-12)20(6-3-5-18)17(23)16(13)22/h8-9,11H,2-7,10H2,1H3/t11-/s2
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n/an/a 39n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50431505
PNG
(CHEMBL2348701)
Show SMILES CCCCN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COCCF
Show InChI InChI=1/C19H25FN2O5S/c1-2-3-9-21-17-7-6-15(12-16(17)18(23)19(21)24)28(25,26)22-10-4-5-14(22)13-27-11-8-20/h6-7,12,14H,2-5,8-11,13H2,1H3/t14-/s2
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n/an/a 40n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as decrease in AMC release using Ac-Asp-Glu-Val-Asp-AMC as substrate preincubated with enzyme for ...


Bioorg Med Chem 21: 2025-36 (2013)


Article DOI: 10.1016/j.bmc.2013.01.011
BindingDB Entry DOI: 10.7270/Q25D8T5H
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50031611
PNG
(CHEMBL3359203)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1cc2C(=O)C(=O)N(CCCF)c2c(F)c1
Show InChI InChI=1/C17H20F2N2O5S/c1-26-10-11-4-2-7-21(11)27(24,25)12-8-13-15(14(19)9-12)20(6-3-5-18)17(23)16(13)22/h8-9,11H,2-7,10H2,1H3/t11-/s2
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n/an/a 41n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50257355
PNG
((S)-1-(4-Fluorobutyl)-5-[1-(2-methoxymethylpyrroli...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CCCCF)C(=O)C(=O)c2c1
Show InChI InChI=1/C18H23FN2O5S/c1-26-12-13-5-4-10-21(13)27(24,25)14-6-7-16-15(11-14)17(22)18(23)20(16)9-3-2-8-19/h6-7,11,13H,2-5,8-10,12H2,1H3/t13-/s2
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n/an/a 41n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50031593
PNG
(CHEMBL3359185)
Show SMILES CCCN1C(=O)C(=O)c2cc(cc(I)c12)S(=O)(=O)N1CCC[C@H]1COC
Show InChI InChI=1/C17H21IN2O5S/c1-3-6-19-15-13(16(21)17(19)22)8-12(9-14(15)18)26(23,24)20-7-4-5-11(20)10-25-2/h8-9,11H,3-7,10H2,1-2H3/t11-/s2
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n/an/a 42n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50431517
PNG
(CHEMBL2348860)
Show SMILES CCCCN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COCC(F)(F)F
Show InChI InChI=1/C19H23F3N2O5S/c1-2-3-8-23-16-7-6-14(10-15(16)17(25)18(23)26)30(27,28)24-9-4-5-13(24)11-29-12-19(20,21)22/h6-7,10,13H,2-5,8-9,11-12H2,1H3/t13-/s2
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n/an/a 47n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as decrease in AMC release using Ac-Asp-Glu-Val-Asp-AMC as substrate preincubated with enzyme for ...


Bioorg Med Chem 21: 2025-36 (2013)


Article DOI: 10.1016/j.bmc.2013.01.011
BindingDB Entry DOI: 10.7270/Q25D8T5H
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50031602
PNG
(CHEMBL3359194)
Show SMILES CCCCN1C(=O)C(=O)c2cc(cc(Br)c12)S(=O)(=O)N1CCC[C@H]1COC
Show InChI InChI=1/C18H23BrN2O5S/c1-3-4-7-20-16-14(17(22)18(20)23)9-13(10-15(16)19)27(24,25)21-8-5-6-12(21)11-26-2/h9-10,12H,3-8,11H2,1-2H3/t12-/s2
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n/an/a 47n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50031596
PNG
(CHEMBL3359188)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1cc2C(=O)C(=O)N(CCCCF)c2c(I)c1
Show InChI InChI=1/C18H22FIN2O5S/c1-27-11-12-5-4-8-22(12)28(25,26)13-9-14-16(15(20)10-13)21(7-3-2-6-19)18(24)17(14)23/h9-10,12H,2-8,11H2,1H3/t12-/s2
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n/an/a 51n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50434073
PNG
(CHEMBL2381346)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CC[C@@H](F)CO)C(=O)C(=O)c2c1
Show InChI InChI=1/C18H23FN2O6S/c1-27-11-13-3-2-7-21(13)28(25,26)14-4-5-16-15(9-14)17(23)18(24)20(16)8-6-12(19)10-22/h4-5,9,12-13,22H,2-3,6-8,10-11H2,1H3/t12-,13+/s2
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n/an/a 56n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase-3 assessed as Ac-DEVD-AMC conversion to 7-amino-4-methylcoumarin incubated for 10 mins prior to substrate add...


J Med Chem 56: 4509-20 (2013)


Article DOI: 10.1021/jm400257a
BindingDB Entry DOI: 10.7270/Q2MP54N5
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50031608
PNG
(CHEMBL3359200)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1cc2C(=O)C(=O)N(CCCF)c2c(Cl)c1
Show InChI InChI=1/C17H20ClFN2O5S/c1-26-10-11-4-2-7-21(11)27(24,25)12-8-13-15(14(18)9-12)20(6-3-5-19)17(23)16(13)22/h8-9,11H,2-7,10H2,1H3/t11-/s2
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n/an/a 56n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
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