Found 8 hits in this display Target/Host (Institution) | Ligand | Target/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 | pH | Temp °C |
Caspase-3
(Homo sapiens (Human)) | BDBM50258337
((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 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 3.60 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50434074
(CHEMBL2381345)Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CC[C@H](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 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50434077
(CHEMBL2381348)Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CC[C@@H](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 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 26 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50434074
(CHEMBL2381345)Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CC[C@H](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 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 27 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50258337
((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 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 99 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50434077
(CHEMBL2381348)Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CC[C@@H](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 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 296 | n/a | n/a | n/a | n/a | n/a | n/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-1
(Homo sapiens (Human)) | BDBM50258337
((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 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | >5.00E+5 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50258337
((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 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | >5.00E+5 | n/a | n/a | n/a | n/a | n/a | n/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 | |