Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 440.5 BDBM50326095

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

Found 3 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))	BDBM50326095 ((S)-3-((2S,3S)-2-(benzyloxycarbonylamino)-3-methyl...) Show SMILES CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)C=CS(C)(=O)=O |r,w:25.26| Show InChI InChI=1S/C20H28N2O7S/c1-4-14(2)18(22-20(26)29-13-15-8-6-5-7-9-15)19(25)21-16(12-17(23)24)10-11-30(3,27)28/h5-11,14,16,18H,4,12-13H2,1-3H3,(H,21,25)(H,22,26)(H,23,24)/t14-,16+,18-/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	3.05E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Lisbon Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase-3 expressed in Saccharomyces cerevisiae CG379 assessed as growth stimulation after 2 days				Eur J Med Chem 46: 2141-6 (2011) Article DOI: 10.1016/j.ejmech.2011.02.067 BindingDB Entry DOI: 10.7270/Q2QV3MW0
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50326095 ((S)-3-((2S,3S)-2-(benzyloxycarbonylamino)-3-methyl...) Show SMILES CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)C=CS(C)(=O)=O |r,w:25.26| Show InChI InChI=1S/C20H28N2O7S/c1-4-14(2)18(22-20(26)29-13-15-8-6-5-7-9-15)19(25)21-16(12-17(23)24)10-11-30(3,27)28/h5-11,14,16,18H,4,12-13H2,1-3H3,(H,21,25)(H,22,26)(H,23,24)/t14-,16+,18-/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	9.46E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Lisbon Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 3 assessed as fluorescent 7-amido-4-methylcoumarin release				Eur J Med Chem 45: 3858-63 (2010) Article DOI: 10.1016/j.ejmech.2010.05.039 BindingDB Entry DOI: 10.7270/Q2X63N59
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM50326095 ((S)-3-((2S,3S)-2-(benzyloxycarbonylamino)-3-methyl...) Show SMILES CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)C=CS(C)(=O)=O |r,w:25.26| Show InChI InChI=1S/C20H28N2O7S/c1-4-14(2)18(22-20(26)29-13-15-8-6-5-7-9-15)19(25)21-16(12-17(23)24)10-11-30(3,27)28/h5-11,14,16,18H,4,12-13H2,1-3H3,(H,21,25)(H,22,26)(H,23,24)/t14-,16+,18-/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	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Lisbon Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 7 assessed as fluorescent 7-amido-4-methylcoumarin release				Eur J Med Chem 45: 3858-63 (2010) Article DOI: 10.1016/j.ejmech.2010.05.039 BindingDB Entry DOI: 10.7270/Q2X63N59
					More data for this Ligand-Target Pair