Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 388.3 BDBM50171526

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))	BDBM50171526 (CHEMBL3805744) Show SMILES CN1C(=O)\C(=N/NC(=O)c2ccc(nc2C)-c2ccc(F)cc2)c2ccccc12 Show InChI InChI=1S/C22H17FN4O2/c1-13-16(11-12-18(24-13)14-7-9-15(23)10-8-14)21(28)26-25-20-17-5-3-4-6-19(17)27(2)22(20)29/h3-12H,1-2H3,(H,26,28)/b25-20-	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	1.94E+4	n/a	n/a	n/a	n/a	n/a	n/a
The Fifth Affiliated Hospital of Guangzhou Medical University Curated by ChEMBL					Assay Description Inhibition of His-tagged human recombinant caspase 3 expressed in Escherichia coli using acetyl-Asp-Glu-Val-Asp-7- amido-4-methylcoumarin (Ac-DEVD-AM...				Bioorg Med Chem Lett 26: 3195-201 (2016) Article DOI: 10.1016/j.bmcl.2016.04.031 BindingDB Entry DOI: 10.7270/Q2X350CV
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM50171526 (CHEMBL3805744) Show SMILES CN1C(=O)\C(=N/NC(=O)c2ccc(nc2C)-c2ccc(F)cc2)c2ccccc12 Show InChI InChI=1S/C22H17FN4O2/c1-13-16(11-12-18(24-13)14-7-9-15(23)10-8-14)21(28)26-25-20-17-5-3-4-6-19(17)27(2)22(20)29/h3-12H,1-2H3,(H,26,28)/b25-20-	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
The Fifth Affiliated Hospital of Guangzhou Medical University Curated by ChEMBL					Assay Description Inhibition of His-tagged human recombinant caspase 7 expressed in Escherichia coli using acetyl-Asp-Glu-Val-Asp-7- amido-4-methylcoumarin (Ac-DEVD-AM...				Bioorg Med Chem Lett 26: 3195-201 (2016) Article DOI: 10.1016/j.bmcl.2016.04.031 BindingDB Entry DOI: 10.7270/Q2X350CV
					More data for this Ligand-Target Pair