Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 486.5 BDBM50258381

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-7 (Homo sapiens (Human))	BDBM50258381 ((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	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	2.40	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-3 (Homo sapiens (Human))	BDBM50258381 ((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	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	42	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-6 (Homo sapiens (Human))	BDBM50258381 ((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	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))	BDBM50258381 ((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	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