BDBM50257356 (S)-1-(3-Fluorobutyl)-5-[1-(2-methoxymethylpyrrolidinyl)sulfonyl]isatin::CHEMBL494141

SMILES: COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CCC(C)F)C(=O)C(=O)c2c1

InChI Key: InChIKey=NORINPJAWOULPP-ABLWVSNPSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50257356   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Caspase-7 (Homo sapiens (Human))	BDBM50257356 ((S)-1-(3-Fluorobutyl)-5-[1-(2-methoxymethylpyrroli...) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CCC(C)F)C(=O)C(=O)c2c1 |r| Show InChI InChI=1S/C18H23FN2O5S/c1-12(19)7-9-20-16-6-5-14(10-15(16)17(22)18(20)23)27(24,25)21-8-3-4-13(21)11-26-2/h5-6,10,12-13H,3-4,7-9,11H2,1-2H3/t12?,13-/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	6.80	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))	BDBM50257356 ((S)-1-(3-Fluorobutyl)-5-[1-(2-methoxymethylpyrroli...) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CCC(C)F)C(=O)C(=O)c2c1 |r| Show InChI InChI=1S/C18H23FN2O5S/c1-12(19)7-9-20-16-6-5-14(10-15(16)17(22)18(20)23)27(24,25)21-8-3-4-13(21)11-26-2/h5-6,10,12-13H,3-4,7-9,11H2,1-2H3/t12?,13-/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	25	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