Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 464.2 BDBM50031591

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

Found 2 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))	BDBM50031591 (CHEMBL3359183) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1cc2C(=O)C(=O)N(C)c2c(I)c1 |r| Show InChI InChI=1S/C15H17IN2O5S/c1-17-13-11(14(19)15(17)20)6-10(7-12(13)16)24(21,22)18-5-3-4-9(18)8-23-2/h6-7,9H,3-5,8H2,1-2H3/t9-/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	1.19E+3	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
Caspase-7 (Homo sapiens (Human))	BDBM50031591 (CHEMBL3359183) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1cc2C(=O)C(=O)N(C)c2c(I)c1 |r| Show InChI InChI=1S/C15H17IN2O5S/c1-17-13-11(14(19)15(17)20)6-10(7-12(13)16)24(21,22)18-5-3-4-9(18)8-23-2/h6-7,9H,3-5,8H2,1-2H3/t9-/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	1.05E+4	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 7 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