Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Caspase-3' and Ligand = 'BDBM50200302'   

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))	BDBM50200302 ((S)-5-(2-(methoxymethyl)pyrrolidin-1-ylsulfonyl)-1...) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(C)C(=O)C(=O)c2c1 |r| Show InChI InChI=1S/C15H18N2O5S/c1-16-13-6-5-11(8-12(13)14(18)15(16)19)23(20,21)17-7-3-4-10(17)9-22-2/h5-6,8,10H,3-4,7,9H2,1-2H3/t10-/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	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital of the Westfälische Wilhelms-Universität Curated by ChEMBL					Assay Description Binding affinity to human caspase 3				J Med Chem 49: 6704-15 (2006) Article DOI: 10.1021/jm051217c BindingDB Entry DOI: 10.7270/Q2513XV1
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50200302 ((S)-5-(2-(methoxymethyl)pyrrolidin-1-ylsulfonyl)-1...) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(C)C(=O)C(=O)c2c1 |r| Show InChI InChI=1S/C15H18N2O5S/c1-16-13-6-5-11(8-12(13)14(18)15(16)19)23(20,21)17-7-3-4-10(17)9-22-2/h5-6,8,10H,3-4,7,9H2,1-2H3/t10-/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
Westfälische Wilhelms-Universität Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 3				Bioorg Med Chem 17: 2680-8 (2009) Article DOI: 10.1016/j.bmc.2009.02.048 BindingDB Entry DOI: 10.7270/Q25Q4W0P
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50200302 ((S)-5-(2-(methoxymethyl)pyrrolidin-1-ylsulfonyl)-1...) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(C)C(=O)C(=O)c2c1 |r| Show InChI InChI=1S/C15H18N2O5S/c1-16-13-6-5-11(8-12(13)14(18)15(16)19)23(20,21)17-7-3-4-10(17)9-22-2/h5-6,8,10H,3-4,7,9H2,1-2H3/t10-/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
University Hospital of the Westfälische Wilhelms-Universität Curated by ChEMBL					Assay Description Inhibition of caspase 3				J Med Chem 49: 6704-15 (2006) Article DOI: 10.1021/jm051217c BindingDB Entry DOI: 10.7270/Q2513XV1
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50200302 ((S)-5-(2-(methoxymethyl)pyrrolidin-1-ylsulfonyl)-1...) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(C)C(=O)C(=O)c2c1 |r| Show InChI InChI=1S/C15H18N2O5S/c1-16-13-6-5-11(8-12(13)14(18)15(16)19)23(20,21)17-7-3-4-10(17)9-22-2/h5-6,8,10H,3-4,7,9H2,1-2H3/t10-/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
Westf£lische Wilhelms-Universit£t M£nster Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product				J Med Chem 57: 9383-95 (2014) Article DOI: 10.1021/jm500718e BindingDB Entry DOI: 10.7270/Q2474CGM
					More data for this Ligand-Target Pair