Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 549.5 BDBM50338489

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))	BDBM50338489 ((S)-5-(2-(methoxymethyl)pyrrolidin-1-ylsulfonyl)-1...) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3cn(nn3)-c3ccc(cc3)C(F)(F)F)C(=O)C(=O)c2c1 |r| Show InChI InChI=1S/C24H22F3N5O5S/c1-37-14-18-3-2-10-32(18)38(35,36)19-8-9-21-20(11-19)22(33)23(34)30(21)12-16-13-31(29-28-16)17-6-4-15(5-7-17)24(25,26)27/h4-9,11,13,18H,2-3,10,12,14H2,1H3/t18-/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	18	n/a	n/a	n/a	n/a	n/a	n/a
University of Oslo Curated by ChEMBL					Assay Description Inhibition of caspase 3 using Ac-DEVD-AFC fluorogenic substrate				Bioorg Med Chem Lett 21: 1626-9 (2011) Article DOI: 10.1016/j.bmcl.2011.01.110 BindingDB Entry DOI: 10.7270/Q2SJ1MM5
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