Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 398.4 BDBM50258699

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 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))	BDBM50258699 ((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	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	11	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-7 (Homo sapiens (Human))	BDBM50258699 ((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	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	43	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-6 (Homo sapiens (Human))	BDBM50258699 ((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	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
Caspase-1 (Homo sapiens (Human))	BDBM50258699 ((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	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