Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 382.4 BDBM50257357

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-7 (Homo sapiens (Human))	BDBM50257357 ((S)-1-(2-Fluoroallyl)-5-[1-(2-methoxymethylpyrroli...) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CC(F)=C)C(=O)C(=O)c2c1 |r| Show InChI InChI=1S/C17H19FN2O5S/c1-11(18)9-19-15-6-5-13(8-14(15)16(21)17(19)22)26(23,24)20-7-3-4-12(20)10-25-2/h5-6,8,12H,1,3-4,7,9-10H2,2H3/t12-/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	266	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 7				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))	BDBM50257357 ((S)-1-(2-Fluoroallyl)-5-[1-(2-methoxymethylpyrroli...) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CC(F)=C)C(=O)C(=O)c2c1 |r| Show InChI InChI=1S/C17H19FN2O5S/c1-11(18)9-19-15-6-5-13(8-14(15)16(21)17(19)22)26(23,24)20-7-3-4-12(20)10-25-2/h5-6,8,12H,1,3-4,7,9-10H2,2H3/t12-/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	499	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