Marvin 2D Structure

Wt: 391.4 BDBM19729

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

Found 1 hit 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))	BDBM19729 (8-{[(2S)-2-(methoxymethyl)pyrrolidine-1-]sulfonyl}...) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N3CC(C)(C)CN=C3C(=O)c2c1 |r,c:22| Show InChI InChI=1S/C19H25N3O4S/c1-19(2)11-20-18-17(23)15-9-14(6-7-16(15)21(18)12-19)27(24,25)22-8-4-5-13(22)10-26-3/h6-7,9,13H,4-5,8,10-12H2,1-3H3/t13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	265	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research					Assay Description Enzyme activities with or without inhibitors were measured using a fluorescence assay. The formation of the cleavage product AFC was monitored for 90...				Biochemistry 46: 9462-71 (2007) Article DOI: 10.1021/bi7000505 BindingDB Entry DOI: 10.7270/Q2610XM2
					More data for this Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this search

Cell (A)	Syringe (B)	Cell Links	Syringe Links	Cell + Syr Links	ΔG° kJ/mole	-TΔS° kJ/mole	ΔH° kJ/mole	log K	pH	Temp °C
Caspase-3 (Homo sapiens (Human))	BDBM19729 (8-{[(2S)-2-(methoxymethyl)pyrrolidine-1-]sulfonyl}...)	DrugBank GoogleScholar KEGG PDB	PC cid PC sid		-46.0	-34.3	-11.5	8.10	7.20	25
Wyeth Research					Biochemistry 46: 9462-71 (2007)
Caspase-3|IST-1 Complex (Homo sapiens (Human))	BDBM19729 (8-{[(2S)-2-(methoxymethyl)pyrrolidine-1-]sulfonyl}...)	GoogleScholar	PC cid PC sid		-37.4	-17.9	-19.5	6.56	7.20	25
Wyeth Research					Biochemistry 46: 9462-71 (2007)