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PubMed code 19445513

Compile data set for download or QSAR
Found 82 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Caspase-7


(Homo sapiens (Human))
BDBM50258696
PNG
((S)-1-[4-(Allyloxy)benzyl]-5-[1-(2-methoxymethylpy...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(OCC=C)cc3)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C24H26N2O6S/c1-3-13-32-19-8-6-17(7-9-19)15-25-22-11-10-20(14-21(22)23(27)24(25)28)33(29,30)26-12-4-5-18(26)16-31-2/h3,6-11,14,18H,1,4-5,12-13,15-16H2,2H3/t18-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50258379
PNG
((S)-5-[1-(2-Methoxymethylpyrrolidinyl)sulfonyl]-1-...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(cc3)C3CO3)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C23H24N2O6S/c1-30-13-17-3-2-10-25(17)32(28,29)18-8-9-20-19(11-18)22(26)23(27)24(20)12-15-4-6-16(7-5-15)21-14-31-21/h4-9,11,17,21H,2-3,10,12-14H2,1H3/t17-,21?/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
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 |r|
Show InChI InChI=1S/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-/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Caspase-7


(Homo sapiens (Human))
BDBM50258381
PNG
((S)-5-[1-(2-Methoxymethylpyrrolidinyl)sulfonyl]-1-...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(OCC4CO4)cc3)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C24H26N2O7S/c1-31-13-17-3-2-10-26(17)34(29,30)20-8-9-22-21(11-20)23(27)24(28)25(22)12-16-4-6-18(7-5-16)32-14-19-15-33-19/h4-9,11,17,19H,2-3,10,12-15H2,1H3/t17-,19?/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50258337
PNG
((S)-1-(4-Fluoro-3-hydroxybutyl)-5-[1-(2-methoxymet...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CCC(O)CF)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/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?/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50258698
PNG
((S)-1-[4-(3-Fluoro-2-hydroxypropoxy)benzyl]-5-[1-(...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(OCC(O)CF)cc3)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C24H27FN2O7S/c1-33-14-17-3-2-10-27(17)35(31,32)20-8-9-22-21(11-20)23(29)24(30)26(22)13-16-4-6-19(7-5-16)34-15-18(28)12-25/h4-9,11,17-18,28H,2-3,10,12-15H2,1H3/t17-,18?/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50258379
PNG
((S)-5-[1-(2-Methoxymethylpyrrolidinyl)sulfonyl]-1-...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(cc3)C3CO3)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C23H24N2O6S/c1-30-13-17-3-2-10-25(17)32(28,29)18-8-9-20-19(11-18)22(26)23(27)24(20)12-15-4-6-16(7-5-15)21-14-31-21/h4-9,11,17,21H,2-3,10,12-14H2,1H3/t17-,21?/m0/s1
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n/an/a 6.60n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50258694
PNG
((S)-5-[1-(2-Methoxymethylpyrrolidinyl)sulfonyl]-1-...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(C=C)cc3)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C23H24N2O5S/c1-3-16-6-8-17(9-7-16)14-24-21-11-10-19(13-20(21)22(26)23(24)27)31(28,29)25-12-4-5-18(25)15-30-2/h3,6-11,13,18H,1,4-5,12,14-15H2,2H3/t18-/m0/s1
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n/an/a 7.20n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50258380
PNG
((S)-1-[4-(1-Fluoro-2-hydroxyethyl)benzyl]-5-[1-(2-...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(cc3)C(F)CO)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C23H25FN2O6S/c1-32-14-17-3-2-10-26(17)33(30,31)18-8-9-21-19(11-18)22(28)23(29)25(21)12-15-4-6-16(7-5-15)20(24)13-27/h4-9,11,17,20,27H,2-3,10,12-14H2,1H3/t17-,20?/m0/s1
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n/an/a 7.60n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50258697
PNG
((S)-5-[1-(2-Methoxymethylpyrrolidinyl)sulfonyl]-1-...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(C[C@H]3CO3)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C17H20N2O6S/c1-24-9-11-3-2-6-19(11)26(22,23)13-4-5-15-14(7-13)16(20)17(21)18(15)8-12-10-25-12/h4-5,7,11-12H,2-3,6,8-10H2,1H3/t11-,12-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50258694
PNG
((S)-5-[1-(2-Methoxymethylpyrrolidinyl)sulfonyl]-1-...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(C=C)cc3)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C23H24N2O5S/c1-3-16-6-8-17(9-7-16)14-24-21-11-10-19(13-20(21)22(26)23(24)27)31(28,29)25-12-4-5-18(25)15-30-2/h3,6-11,13,18H,1,4-5,12,14-15H2,2H3/t18-/m0/s1
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n/an/a 9.30n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50258696
PNG
((S)-1-[4-(Allyloxy)benzyl]-5-[1-(2-methoxymethylpy...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(OCC=C)cc3)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C24H26N2O6S/c1-3-13-32-19-8-6-17(7-9-19)15-25-22-11-10-20(14-21(22)23(27)24(25)28)33(29,30)26-12-4-5-18(26)16-31-2/h3,6-11,14,18H,1,4-5,12-13,15-16H2,2H3/t18-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50258699
PNG
((S)-1-[(S)-2,3-Dihydroxypropyl]-5-[1-(2-methoxymet...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(C[C@H](O)CO)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C17H22N2O7S/c1-26-10-11-3-2-6-19(11)27(24,25)13-4-5-15-14(7-13)16(22)17(23)18(15)8-12(21)9-20/h4-5,7,11-12,20-21H,2-3,6,8-10H2,1H3/t11-,12-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50258695
PNG
((S)-1-[4-(2-Bromo-1-fluoroethyl)benzyl]-5-[1-(2-me...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(cc3)C(F)CBr)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C23H24BrFN2O5S/c1-32-14-17-3-2-10-27(17)33(30,31)18-8-9-21-19(11-18)22(28)23(29)26(21)13-15-4-6-16(7-5-15)20(25)12-24/h4-9,11,17,20H,2-3,10,12-14H2,1H3/t17-,20?/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10318
PNG
((S)-5-{1-[2-(Phenoxymethyl)pyrrolidinyl]sulfonyl}i...)
Show SMILES O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N1CCC[C@H]1COc1ccccc1 |r|
Show InChI InChI=1S/C19H18N2O5S/c22-18-16-11-15(8-9-17(16)20-19(18)23)27(24,25)21-10-4-5-13(21)12-26-14-6-2-1-3-7-14/h1-3,6-9,11,13H,4-5,10,12H2,(H,20,22,23)/t13-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50258697
PNG
((S)-5-[1-(2-Methoxymethylpyrrolidinyl)sulfonyl]-1-...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(C[C@H]3CO3)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C17H20N2O6S/c1-24-9-11-3-2-6-19(11)26(22,23)13-4-5-15-14(7-13)16(20)17(21)18(15)8-12-10-25-12/h4-5,7,11-12H,2-3,6,8-10H2,1H3/t11-,12-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50258335
PNG
((S)-1-[(S)-3-Fluoro-2-hydroxypropyl]-5-[1-(2-metho...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(C[C@H](O)CF)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C17H21FN2O6S/c1-26-10-11-3-2-6-20(11)27(24,25)13-4-5-15-14(7-13)16(22)17(23)19(15)9-12(21)8-18/h4-5,7,11-12,21H,2-3,6,8-10H2,1H3/t11-,12+/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50258378
PNG
((S)-5-[1-(2-Methoxymethylpyrrolidinyl)sulfonyl]-1-...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CCCCCCCCCC3CO3)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C25H36N2O6S/c1-32-17-19-10-9-15-27(19)34(30,31)21-12-13-23-22(16-21)24(28)25(29)26(23)14-8-6-4-2-3-5-7-11-20-18-33-20/h12-13,16,19-20H,2-11,14-15,17-18H2,1H3/t19-,20?/m0/s1
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n/an/a 23n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50258667
PNG
((S)-1-Allyl-5-[1-(2-methoxymethylpyrrolidinyl)sulf...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CC=C)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C17H20N2O5S/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/h3,6-7,10,12H,1,4-5,8-9,11H2,2H3/t12-/m0/s1
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n/an/a 24n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50258667
PNG
((S)-1-Allyl-5-[1-(2-methoxymethylpyrrolidinyl)sulf...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CC=C)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C17H20N2O5S/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/h3,6-7,10,12H,1,4-5,8-9,11H2,2H3/t12-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50258668
PNG
((S)-1-(But-3-enyl)-5-[1-(2-methoxymethylpyrrolidin...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CCC=C)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C18H22N2O5S/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/h3,7-8,11,13H,1,4-6,9-10,12H2,2H3/t13-/m0/s1
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n/an/a 31n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50258381
PNG
((S)-5-[1-(2-Methoxymethylpyrrolidinyl)sulfonyl]-1-...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(OCC4CO4)cc3)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C24H26N2O7S/c1-31-13-17-3-2-10-26(17)34(29,30)20-8-9-22-21(11-20)23(27)24(28)25(22)12-16-4-6-18(7-5-16)32-14-19-15-33-19/h4-9,11,17,19H,2-3,10,12-15H2,1H3/t17-,19?/m0/s1
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n/an/a 42n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50258699
PNG
((S)-1-[(S)-2,3-Dihydroxypropyl]-5-[1-(2-methoxymet...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(C[C@H](O)CO)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C17H22N2O7S/c1-26-10-11-3-2-6-19(11)27(24,25)13-4-5-15-14(7-13)16(22)17(23)18(15)8-12(21)9-20/h4-5,7,11-12,20-21H,2-3,6,8-10H2,1H3/t11-,12-/m0/s1
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n/an/a 43n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50258695
PNG
((S)-1-[4-(2-Bromo-1-fluoroethyl)benzyl]-5-[1-(2-me...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(cc3)C(F)CBr)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C23H24BrFN2O5S/c1-32-14-17-3-2-10-27(17)33(30,31)18-8-9-21-19(11-18)22(28)23(29)26(21)13-15-4-6-16(7-5-15)20(25)12-24/h4-9,11,17,20H,2-3,10,12-14H2,1H3/t17-,20?/m0/s1
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n/an/a 43n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50258668
PNG
((S)-1-(But-3-enyl)-5-[1-(2-methoxymethylpyrrolidin...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CCC=C)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C18H22N2O5S/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/h3,7-8,11,13H,1,4-6,9-10,12H2,2H3/t13-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50258378
PNG
((S)-5-[1-(2-Methoxymethylpyrrolidinyl)sulfonyl]-1-...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CCCCCCCCCC3CO3)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C25H36N2O6S/c1-32-17-19-10-9-15-27(19)34(30,31)21-12-13-23-22(16-21)24(28)25(29)26(23)14-8-6-4-2-3-5-7-11-20-18-33-20/h12-13,16,19-20H,2-11,14-15,17-18H2,1H3/t19-,20?/m0/s1
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n/an/a 61n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50258700
PNG
((S)-1-(3,4-Dihydroxybutyl)-5-[1-(2-methoxymethylpy...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CCC(O)CO)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C18H24N2O7S/c1-27-11-12-3-2-7-20(12)28(25,26)14-4-5-16-15(9-14)17(23)18(24)19(16)8-6-13(22)10-21/h4-5,9,12-13,21-22H,2-3,6-8,10-11H2,1H3/t12-,13?/m0/s1
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n/an/a 61n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50258336
PNG
((S)-5-[1-(2-Methoxymethylpyrrolidinyl)sulfonyl]-1-...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CCC3CO3)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C18H22N2O6S/c1-25-10-12-3-2-7-20(12)27(23,24)14-4-5-16-15(9-14)17(21)18(22)19(16)8-6-13-11-26-13/h4-5,9,12-13H,2-3,6-8,10-11H2,1H3/t12-,13?/m0/s1
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n/an/a 68n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50258669
PNG
((S)-5-[1-(2-Methoxymethylpyrrolidinyl)sulfonyl]-1-...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CCCCCCCCCC=C)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C25H36N2O5S/c1-3-4-5-6-7-8-9-10-11-16-26-23-15-14-21(18-22(23)24(28)25(26)29)33(30,31)27-17-12-13-20(27)19-32-2/h3,14-15,18,20H,1,4-13,16-17,19H2,2H3/t20-/m0/s1
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n/an/a 74n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50258380
PNG
((S)-1-[4-(1-Fluoro-2-hydroxyethyl)benzyl]-5-[1-(2-...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(cc3)C(F)CO)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C23H25FN2O6S/c1-32-14-17-3-2-10-26(17)33(30,31)18-8-9-21-19(11-18)22(28)23(29)25(21)12-15-4-6-16(7-5-15)20(24)13-27/h4-9,11,17,20,27H,2-3,10,12-14H2,1H3/t17-,20?/m0/s1
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n/an/a 80n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
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 |r|
Show InChI InChI=1S/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-/m0/s1
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n/an/a 85n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50258337
PNG
((S)-1-(4-Fluoro-3-hydroxybutyl)-5-[1-(2-methoxymet...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CCC(O)CF)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/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?/m0/s1
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n/an/a 99n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50258669
PNG
((S)-5-[1-(2-Methoxymethylpyrrolidinyl)sulfonyl]-1-...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CCCCCCCCCC=C)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C25H36N2O5S/c1-3-4-5-6-7-8-9-10-11-16-26-23-15-14-21(18-22(23)24(28)25(26)29)33(30,31)27-17-12-13-20(27)19-32-2/h3,14-15,18,20H,1,4-13,16-17,19H2,2H3/t20-/m0/s1
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n/an/a 111n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50258698
PNG
((S)-1-[4-(3-Fluoro-2-hydroxypropoxy)benzyl]-5-[1-(...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(OCC(O)CF)cc3)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C24H27FN2O7S/c1-33-14-17-3-2-10-27(17)35(31,32)20-8-9-22-21(11-20)23(29)24(30)26(22)13-16-4-6-19(7-5-16)34-15-18(28)12-25/h4-9,11,17-18,28H,2-3,10,12-15H2,1H3/t17-,18?/m0/s1
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n/an/a 145n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50258336
PNG
((S)-5-[1-(2-Methoxymethylpyrrolidinyl)sulfonyl]-1-...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CCC3CO3)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C18H22N2O6S/c1-25-10-12-3-2-7-20(12)27(23,24)14-4-5-16-15(9-14)17(21)18(22)19(16)8-6-13-11-26-13/h4-5,9,12-13H,2-3,6-8,10-11H2,1H3/t12-,13?/m0/s1
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n/an/a 151n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50258700
PNG
((S)-1-(3,4-Dihydroxybutyl)-5-[1-(2-methoxymethylpy...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CCC(O)CO)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C18H24N2O7S/c1-27-11-12-3-2-7-20(12)28(25,26)14-4-5-16-15(9-14)17(23)18(24)19(16)8-6-13(22)10-21/h4-5,9,12-13,21-22H,2-3,6-8,10-11H2,1H3/t12-,13?/m0/s1
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n/an/a 275n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM10318
PNG
((S)-5-{1-[2-(Phenoxymethyl)pyrrolidinyl]sulfonyl}i...)
Show SMILES O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N1CCC[C@H]1COc1ccccc1 |r|
Show InChI InChI=1S/C19H18N2O5S/c22-18-16-11-15(8-9-17(16)20-19(18)23)27(24,25)21-10-4-5-13(21)12-26-14-6-2-1-3-7-14/h1-3,6-9,11,13H,4-5,10,12H2,(H,20,22,23)/t13-/m0/s1
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n/an/a 294n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
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 |r|
Show InChI InChI=1S/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-/m0/s1
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n/an/a 304n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50258335
PNG
((S)-1-[(S)-3-Fluoro-2-hydroxypropyl]-5-[1-(2-metho...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(C[C@H](O)CF)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C17H21FN2O6S/c1-26-10-11-3-2-6-20(11)27(24,25)13-4-5-15-14(7-13)16(22)17(23)19(15)9-12(21)8-18/h4-5,7,11-12,21H,2-3,6,8-10H2,1H3/t11-,12+/m0/s1
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n/an/a 349n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
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 |r|
Show InChI InChI=1S/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-/m0/s1
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n/an/a 1.29E+3n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50258666
PNG
((S)-1-(3-Bromo-2,2-difluoropropyl)-5-[1-(2-methoxy...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CC(F)(F)CBr)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C17H19BrF2N2O5S/c1-27-8-11-3-2-6-22(11)28(25,26)12-4-5-14-13(7-12)15(23)16(24)21(14)10-17(19,20)9-18/h4-5,7,11H,2-3,6,8-10H2,1H3/t11-/m0/s1
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n/an/a 1.66E+3n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50258666
PNG
((S)-1-(3-Bromo-2,2-difluoropropyl)-5-[1-(2-methoxy...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CC(F)(F)CBr)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C17H19BrF2N2O5S/c1-27-8-11-3-2-6-22(11)28(25,26)12-4-5-14-13(7-12)15(23)16(24)21(14)10-17(19,20)9-18/h4-5,7,11H,2-3,6,8-10H2,1H3/t11-/m0/s1
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n/an/a 1.88E+3n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50258697
PNG
((S)-5-[1-(2-Methoxymethylpyrrolidinyl)sulfonyl]-1-...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(C[C@H]3CO3)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C17H20N2O6S/c1-24-9-11-3-2-6-19(11)26(22,23)13-4-5-15-14(7-13)16(20)17(21)18(15)8-12-10-25-12/h4-5,7,11-12H,2-3,6,8-10H2,1H3/t11-,12-/m0/s1
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n/an/a 3.16E+3n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 1 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-1


(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 |r|
Show InChI InChI=1S/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-/m0/s1
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n/an/a>5.00E+5n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 1 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (Human))
BDBM50258668
PNG
((S)-1-(But-3-enyl)-5-[1-(2-methoxymethylpyrrolidin...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CCC=C)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C18H22N2O5S/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/h3,7-8,11,13H,1,4-6,9-10,12H2,2H3/t13-/m0/s1
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n/an/a>5.00E+5n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 6 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50258669
PNG
((S)-5-[1-(2-Methoxymethylpyrrolidinyl)sulfonyl]-1-...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CCCCCCCCCC=C)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C25H36N2O5S/c1-3-4-5-6-7-8-9-10-11-16-26-23-15-14-21(18-22(23)24(28)25(26)29)33(30,31)27-17-12-13-20(27)19-32-2/h3,14-15,18,20H,1,4-13,16-17,19H2,2H3/t20-/m0/s1
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n/an/a>5.00E+5n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 1 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50258695
PNG
((S)-1-[4-(2-Bromo-1-fluoroethyl)benzyl]-5-[1-(2-me...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(cc3)C(F)CBr)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C23H24BrFN2O5S/c1-32-14-17-3-2-10-27(17)33(30,31)18-8-9-21-19(11-18)22(28)23(29)26(21)13-15-4-6-16(7-5-15)20(25)12-24/h4-9,11,17,20H,2-3,10,12-14H2,1H3/t17-,20?/m0/s1
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n/an/a>5.00E+5n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 1 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (Human))
BDBM50258698
PNG
((S)-1-[4-(3-Fluoro-2-hydroxypropoxy)benzyl]-5-[1-(...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(OCC(O)CF)cc3)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C24H27FN2O7S/c1-33-14-17-3-2-10-27(17)35(31,32)20-8-9-22-21(11-20)23(29)24(30)26(22)13-16-4-6-19(7-5-16)34-15-18(28)12-25/h4-9,11,17-18,28H,2-3,10,12-15H2,1H3/t17-,18?/m0/s1
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n/an/a>5.00E+5n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 6 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50258668
PNG
((S)-1-(But-3-enyl)-5-[1-(2-methoxymethylpyrrolidin...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CCC=C)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C18H22N2O5S/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/h3,7-8,11,13H,1,4-6,9-10,12H2,2H3/t13-/m0/s1
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n/an/a>5.00E+5n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 1 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (Human))
BDBM50258335
PNG
((S)-1-[(S)-3-Fluoro-2-hydroxypropyl]-5-[1-(2-metho...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(C[C@H](O)CF)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C17H21FN2O6S/c1-26-10-11-3-2-6-20(11)27(24,25)13-4-5-15-14(7-13)16(22)17(23)19(15)9-12(21)8-18/h4-5,7,11-12,21H,2-3,6,8-10H2,1H3/t11-,12+/m0/s1
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n/an/a>5.00E+5n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 6 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50258336
PNG
((S)-5-[1-(2-Methoxymethylpyrrolidinyl)sulfonyl]-1-...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CCC3CO3)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C18H22N2O6S/c1-25-10-12-3-2-7-20(12)27(23,24)14-4-5-16-15(9-14)17(21)18(22)19(16)8-6-13-11-26-13/h4-5,9,12-13H,2-3,6-8,10-11H2,1H3/t12-,13?/m0/s1
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n/an/a>5.00E+5n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 1 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (Human))
BDBM50258699
PNG
((S)-1-[(S)-2,3-Dihydroxypropyl]-5-[1-(2-methoxymet...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(C[C@H](O)CO)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C17H22N2O7S/c1-26-10-11-3-2-6-19(11)27(24,25)13-4-5-15-14(7-13)16(22)17(23)18(15)8-12(21)9-20/h4-5,7,11-12,20-21H,2-3,6,8-10H2,1H3/t11-,12-/m0/s1
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Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 6 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (Human))
BDBM50258669
PNG
((S)-5-[1-(2-Methoxymethylpyrrolidinyl)sulfonyl]-1-...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CCCCCCCCCC=C)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C25H36N2O5S/c1-3-4-5-6-7-8-9-10-11-16-26-23-15-14-21(18-22(23)24(28)25(26)29)33(30,31)27-17-12-13-20(27)19-32-2/h3,14-15,18,20H,1,4-13,16-17,19H2,2H3/t20-/m0/s1
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Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 6 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50258696
PNG
((S)-1-[4-(Allyloxy)benzyl]-5-[1-(2-methoxymethylpy...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(OCC=C)cc3)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C24H26N2O6S/c1-3-13-32-19-8-6-17(7-9-19)15-25-22-11-10-20(14-21(22)23(27)24(25)28)33(29,30)26-12-4-5-18(26)16-31-2/h3,6-11,14,18H,1,4-5,12-13,15-16H2,2H3/t18-/m0/s1
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Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 1 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (Human))
BDBM50258696
PNG
((S)-1-[4-(Allyloxy)benzyl]-5-[1-(2-methoxymethylpy...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(OCC=C)cc3)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C24H26N2O6S/c1-3-13-32-19-8-6-17(7-9-19)15-25-22-11-10-20(14-21(22)23(27)24(25)28)33(29,30)26-12-4-5-18(26)16-31-2/h3,6-11,14,18H,1,4-5,12-13,15-16H2,2H3/t18-/m0/s1
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Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 6 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (Human))
BDBM50258700
PNG
((S)-1-(3,4-Dihydroxybutyl)-5-[1-(2-methoxymethylpy...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CCC(O)CO)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C18H24N2O7S/c1-27-11-12-3-2-7-20(12)28(25,26)14-4-5-16-15(9-14)17(23)18(24)19(16)8-6-13(22)10-21/h4-5,9,12-13,21-22H,2-3,6-8,10-11H2,1H3/t12-,13?/m0/s1
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Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 6 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (Human))
BDBM50258337
PNG
((S)-1-(4-Fluoro-3-hydroxybutyl)-5-[1-(2-methoxymet...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CCC(O)CF)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/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?/m0/s1
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Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 6 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-6


(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 |r|
Show InChI InChI=1S/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-/m0/s1
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Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 6 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM10318
PNG
((S)-5-{1-[2-(Phenoxymethyl)pyrrolidinyl]sulfonyl}i...)
Show SMILES O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N1CCC[C@H]1COc1ccccc1 |r|
Show InChI InChI=1S/C19H18N2O5S/c22-18-16-11-15(8-9-17(16)20-19(18)23)27(24,25)21-10-4-5-13(21)12-26-14-6-2-1-3-7-14/h1-3,6-9,11,13H,4-5,10,12H2,(H,20,22,23)/t13-/m0/s1
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Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 1 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (Human))
BDBM10318
PNG
((S)-5-{1-[2-(Phenoxymethyl)pyrrolidinyl]sulfonyl}i...)
Show SMILES O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N1CCC[C@H]1COc1ccccc1 |r|
Show InChI InChI=1S/C19H18N2O5S/c22-18-16-11-15(8-9-17(16)20-19(18)23)27(24,25)21-10-4-5-13(21)12-26-14-6-2-1-3-7-14/h1-3,6-9,11,13H,4-5,10,12H2,(H,20,22,23)/t13-/m0/s1
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Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 6 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-1


(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 |r|
Show InChI InChI=1S/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-/m0/s1
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Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 1 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (Human))
BDBM50258697
PNG
((S)-5-[1-(2-Methoxymethylpyrrolidinyl)sulfonyl]-1-...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(C[C@H]3CO3)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C17H20N2O6S/c1-24-9-11-3-2-6-19(11)26(22,23)13-4-5-15-14(7-13)16(20)17(21)18(15)8-12-10-25-12/h4-5,7,11-12H,2-3,6,8-10H2,1H3/t11-,12-/m0/s1
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Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 6 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50258337
PNG
((S)-1-(4-Fluoro-3-hydroxybutyl)-5-[1-(2-methoxymet...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CCC(O)CF)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/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?/m0/s1
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Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 1 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (Human))
BDBM50258380
PNG
((S)-1-[4-(1-Fluoro-2-hydroxyethyl)benzyl]-5-[1-(2-...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(cc3)C(F)CO)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C23H25FN2O6S/c1-32-14-17-3-2-10-26(17)33(30,31)18-8-9-21-19(11-18)22(28)23(29)25(21)12-15-4-6-16(7-5-15)20(24)13-27/h4-9,11,17,20,27H,2-3,10,12-14H2,1H3/t17-,20?/m0/s1
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Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 6 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (Human))
BDBM50258695
PNG
((S)-1-[4-(2-Bromo-1-fluoroethyl)benzyl]-5-[1-(2-me...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(cc3)C(F)CBr)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C23H24BrFN2O5S/c1-32-14-17-3-2-10-27(17)33(30,31)18-8-9-21-19(11-18)22(28)23(29)26(21)13-15-4-6-16(7-5-15)20(25)12-24/h4-9,11,17,20H,2-3,10,12-14H2,1H3/t17-,20?/m0/s1
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Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 6 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50258700
PNG
((S)-1-(3,4-Dihydroxybutyl)-5-[1-(2-methoxymethylpy...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CCC(O)CO)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C18H24N2O7S/c1-27-11-12-3-2-7-20(12)28(25,26)14-4-5-16-15(9-14)17(23)18(24)19(16)8-6-13(22)10-21/h4-5,9,12-13,21-22H,2-3,6-8,10-11H2,1H3/t12-,13?/m0/s1
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Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 1 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-6


(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 |r|
Show InChI InChI=1S/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-/m0/s1
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Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 6 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (Human))
BDBM50258667
PNG
((S)-1-Allyl-5-[1-(2-methoxymethylpyrrolidinyl)sulf...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CC=C)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C17H20N2O5S/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/h3,6-7,10,12H,1,4-5,8-9,11H2,2H3/t12-/m0/s1
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Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 6 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (Human))
BDBM50258694
PNG
((S)-5-[1-(2-Methoxymethylpyrrolidinyl)sulfonyl]-1-...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(C=C)cc3)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C23H24N2O5S/c1-3-16-6-8-17(9-7-16)14-24-21-11-10-19(13-20(21)22(26)23(24)27)31(28,29)25-12-4-5-18(25)15-30-2/h3,6-11,13,18H,1,4-5,12,14-15H2,2H3/t18-/m0/s1
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Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 6 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50258381
PNG
((S)-5-[1-(2-Methoxymethylpyrrolidinyl)sulfonyl]-1-...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(OCC4CO4)cc3)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C24H26N2O7S/c1-31-13-17-3-2-10-26(17)34(29,30)20-8-9-22-21(11-20)23(27)24(28)25(22)12-16-4-6-18(7-5-16)32-14-19-15-33-19/h4-9,11,17,19H,2-3,10,12-15H2,1H3/t17-,19?/m0/s1
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n/an/a>5.00E+5n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 1 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50258699
PNG
((S)-1-[(S)-2,3-Dihydroxypropyl]-5-[1-(2-methoxymet...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(C[C@H](O)CO)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C17H22N2O7S/c1-26-10-11-3-2-6-19(11)27(24,25)13-4-5-15-14(7-13)16(22)17(23)18(15)8-12(21)9-20/h4-5,7,11-12,20-21H,2-3,6,8-10H2,1H3/t11-,12-/m0/s1
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n/an/a>5.00E+5n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 1 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50258667
PNG
((S)-1-Allyl-5-[1-(2-methoxymethylpyrrolidinyl)sulf...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CC=C)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C17H20N2O5S/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/h3,6-7,10,12H,1,4-5,8-9,11H2,2H3/t12-/m0/s1
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n/an/a>5.00E+5n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 1 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50258694
PNG
((S)-5-[1-(2-Methoxymethylpyrrolidinyl)sulfonyl]-1-...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(C=C)cc3)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C23H24N2O5S/c1-3-16-6-8-17(9-7-16)14-24-21-11-10-19(13-20(21)22(26)23(24)27)31(28,29)25-12-4-5-18(25)15-30-2/h3,6-11,13,18H,1,4-5,12,14-15H2,2H3/t18-/m0/s1
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n/an/a>5.00E+5n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 1 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (Human))
BDBM50258378
PNG
((S)-5-[1-(2-Methoxymethylpyrrolidinyl)sulfonyl]-1-...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CCCCCCCCCC3CO3)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C25H36N2O6S/c1-32-17-19-10-9-15-27(19)34(30,31)21-12-13-23-22(16-21)24(28)25(29)26(23)14-8-6-4-2-3-5-7-11-20-18-33-20/h12-13,16,19-20H,2-11,14-15,17-18H2,1H3/t19-,20?/m0/s1
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Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 6 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50258380
PNG
((S)-1-[4-(1-Fluoro-2-hydroxyethyl)benzyl]-5-[1-(2-...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(cc3)C(F)CO)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C23H25FN2O6S/c1-32-14-17-3-2-10-26(17)33(30,31)18-8-9-21-19(11-18)22(28)23(29)25(21)12-15-4-6-16(7-5-15)20(24)13-27/h4-9,11,17,20,27H,2-3,10,12-14H2,1H3/t17-,20?/m0/s1
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Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 1 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50258698
PNG
((S)-1-[4-(3-Fluoro-2-hydroxypropoxy)benzyl]-5-[1-(...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(OCC(O)CF)cc3)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C24H27FN2O7S/c1-33-14-17-3-2-10-27(17)35(31,32)20-8-9-22-21(11-20)23(29)24(30)26(22)13-16-4-6-19(7-5-16)34-15-18(28)12-25/h4-9,11,17-18,28H,2-3,10,12-15H2,1H3/t17-,18?/m0/s1
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Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 1 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (Human))
BDBM50258381
PNG
((S)-5-[1-(2-Methoxymethylpyrrolidinyl)sulfonyl]-1-...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(OCC4CO4)cc3)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C24H26N2O7S/c1-31-13-17-3-2-10-26(17)34(29,30)20-8-9-22-21(11-20)23(27)24(28)25(22)12-16-4-6-18(7-5-16)32-14-19-15-33-19/h4-9,11,17,19H,2-3,10,12-15H2,1H3/t17-,19?/m0/s1
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Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 6 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (Human))
BDBM50258379
PNG
((S)-5-[1-(2-Methoxymethylpyrrolidinyl)sulfonyl]-1-...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(cc3)C3CO3)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C23H24N2O6S/c1-30-13-17-3-2-10-25(17)32(28,29)18-8-9-20-19(11-18)22(26)23(27)24(20)12-15-4-6-16(7-5-15)21-14-31-21/h4-9,11,17,21H,2-3,10,12-14H2,1H3/t17-,21?/m0/s1
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Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 6 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50258379
PNG
((S)-5-[1-(2-Methoxymethylpyrrolidinyl)sulfonyl]-1-...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(cc3)C3CO3)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C23H24N2O6S/c1-30-13-17-3-2-10-25(17)32(28,29)18-8-9-20-19(11-18)22(26)23(27)24(20)12-15-4-6-16(7-5-15)21-14-31-21/h4-9,11,17,21H,2-3,10,12-14H2,1H3/t17-,21?/m0/s1
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Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 1 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50258378
PNG
((S)-5-[1-(2-Methoxymethylpyrrolidinyl)sulfonyl]-1-...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CCCCCCCCCC3CO3)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C25H36N2O6S/c1-32-17-19-10-9-15-27(19)34(30,31)21-12-13-23-22(16-21)24(28)25(29)26(23)14-8-6-4-2-3-5-7-11-20-18-33-20/h12-13,16,19-20H,2-11,14-15,17-18H2,1H3/t19-,20?/m0/s1
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Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 1 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (Human))
BDBM50258336
PNG
((S)-5-[1-(2-Methoxymethylpyrrolidinyl)sulfonyl]-1-...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CCC3CO3)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C18H22N2O6S/c1-25-10-12-3-2-7-20(12)27(23,24)14-4-5-16-15(9-14)17(21)18(22)19(16)8-6-13-11-26-13/h4-5,9,12-13H,2-3,6-8,10-11H2,1H3/t12-,13?/m0/s1
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n/an/a>5.00E+5n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 6 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50258335
PNG
((S)-1-[(S)-3-Fluoro-2-hydroxypropyl]-5-[1-(2-metho...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(C[C@H](O)CF)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C17H21FN2O6S/c1-26-10-11-3-2-6-20(11)27(24,25)13-4-5-15-14(7-13)16(22)17(23)19(15)9-12(21)8-18/h4-5,7,11-12,21H,2-3,6,8-10H2,1H3/t11-,12+/m0/s1
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n/an/a>5.00E+5n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 1 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%