BDBM50257355 (S)-1-(4-Fluorobutyl)-5-[1-(2-methoxymethylpyrrolidinyl)sulfonyl]isatin::CHEMBL494140

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

InChI Key: InChIKey=PIQHWGFQAFGKBN-ZDUSSCGKSA-N

Data: 4 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 4 hits for monomerid = 50257355   

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-3 (Homo sapiens (Human))	BDBM50257355 ((S)-1-(4-Fluorobutyl)-5-[1-(2-methoxymethylpyrroli...) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CCCCF)C(=O)C(=O)c2c1 |r| Show InChI InChI=1S/C18H23FN2O5S/c1-26-12-13-5-4-10-21(13)27(24,25)14-6-7-16-15(11-14)17(22)18(23)20(16)9-3-2-8-19/h6-7,11,13H,2-5,8-10,12H2,1H3/t13-/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	41	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))	BDBM50257355 ((S)-1-(4-Fluorobutyl)-5-[1-(2-methoxymethylpyrroli...) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CCCCF)C(=O)C(=O)c2c1 |r| Show InChI InChI=1S/C18H23FN2O5S/c1-26-12-13-5-4-10-21(13)27(24,25)14-6-7-16-15(11-14)17(22)18(23)20(16)9-3-2-8-19/h6-7,11,13H,2-5,8-10,12H2,1H3/t13-/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	28	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))	BDBM50257355 ((S)-1-(4-Fluorobutyl)-5-[1-(2-methoxymethylpyrroli...) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CCCCF)C(=O)C(=O)c2c1 |r| Show InChI InChI=1S/C18H23FN2O5S/c1-26-12-13-5-4-10-21(13)27(24,25)14-6-7-16-15(11-14)17(22)18(23)20(16)9-3-2-8-19/h6-7,11,13H,2-5,8-10,12H2,1H3/t13-/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	41	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
Caspase-7 (Homo sapiens (Human))	BDBM50257355 ((S)-1-(4-Fluorobutyl)-5-[1-(2-methoxymethylpyrroli...) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CCCCF)C(=O)C(=O)c2c1 |r| Show InChI InChI=1S/C18H23FN2O5S/c1-26-12-13-5-4-10-21(13)27(24,25)14-6-7-16-15(11-14)17(22)18(23)20(16)9-3-2-8-19/h6-7,11,13H,2-5,8-10,12H2,1H3/t13-/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	28	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