Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 434.4 BDBM50216423

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 5 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))	BDBM50216423 (2-[2-oxo-5-(2-phenoxymethyl-pyrrolidine-1-sulfonyl...) Show SMILES O=[#6]1-[#7]-c2ccc(cc2\[#6]-1=[#6](\C#N)C#N)S(=O)(=O)[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6]-[#8]-c1ccccc1 Show InChI InChI=1S/C22H18N4O4S/c23-12-15(13-24)21-19-11-18(8-9-20(19)25-22(21)27)31(28,29)26-10-4-5-16(26)14-30-17-6-2-1-3-7-17/h1-3,6-9,11,16H,4-5,10,14H2,(H,25,27)/t16-/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	272	n/a	n/a	n/a	n/a	n/a	n/a
Washington University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 3				J Med Chem 50: 3751-5 (2007) Article DOI: 10.1021/jm070506t BindingDB Entry DOI: 10.7270/Q2JW8DMM
					More data for this Ligand-Target Pair
Caspase-6 (Homo sapiens (Human))	BDBM50216423 (2-[2-oxo-5-(2-phenoxymethyl-pyrrolidine-1-sulfonyl...) Show SMILES O=[#6]1-[#7]-c2ccc(cc2\[#6]-1=[#6](\C#N)C#N)S(=O)(=O)[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6]-[#8]-c1ccccc1 Show InChI InChI=1S/C22H18N4O4S/c23-12-15(13-24)21-19-11-18(8-9-20(19)25-22(21)27)31(28,29)26-10-4-5-16(26)14-30-17-6-2-1-3-7-17/h1-3,6-9,11,16H,4-5,10,14H2,(H,25,27)/t16-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	407	n/a	n/a	n/a	n/a	n/a	n/a
Washington University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 6				J Med Chem 50: 3751-5 (2007) Article DOI: 10.1021/jm070506t BindingDB Entry DOI: 10.7270/Q2JW8DMM
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM50216423 (2-[2-oxo-5-(2-phenoxymethyl-pyrrolidine-1-sulfonyl...) Show SMILES O=[#6]1-[#7]-c2ccc(cc2\[#6]-1=[#6](\C#N)C#N)S(=O)(=O)[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6]-[#8]-c1ccccc1 Show InChI InChI=1S/C22H18N4O4S/c23-12-15(13-24)21-19-11-18(8-9-20(19)25-22(21)27)31(28,29)26-10-4-5-16(26)14-30-17-6-2-1-3-7-17/h1-3,6-9,11,16H,4-5,10,14H2,(H,25,27)/t16-/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	1.59E+3	n/a	n/a	n/a	n/a	n/a	n/a
Washington University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 7				J Med Chem 50: 3751-5 (2007) Article DOI: 10.1021/jm070506t BindingDB Entry DOI: 10.7270/Q2JW8DMM
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50216423 (2-[2-oxo-5-(2-phenoxymethyl-pyrrolidine-1-sulfonyl...) Show SMILES O=[#6]1-[#7]-c2ccc(cc2\[#6]-1=[#6](\C#N)C#N)S(=O)(=O)[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6]-[#8]-c1ccccc1 Show InChI InChI=1S/C22H18N4O4S/c23-12-15(13-24)21-19-11-18(8-9-20(19)25-22(21)27)31(28,29)26-10-4-5-16(26)14-30-17-6-2-1-3-7-17/h1-3,6-9,11,16H,4-5,10,14H2,(H,25,27)/t16-/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	1.83E+3	n/a	n/a	n/a	n/a	n/a	n/a
Washington University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 1				J Med Chem 50: 3751-5 (2007) Article DOI: 10.1021/jm070506t BindingDB Entry DOI: 10.7270/Q2JW8DMM
					More data for this Ligand-Target Pair
Caspase-8 (Homo sapiens (Human))	BDBM50216423 (2-[2-oxo-5-(2-phenoxymethyl-pyrrolidine-1-sulfonyl...) Show SMILES O=[#6]1-[#7]-c2ccc(cc2\[#6]-1=[#6](\C#N)C#N)S(=O)(=O)[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6]-[#8]-c1ccccc1 Show InChI InChI=1S/C22H18N4O4S/c23-12-15(13-24)21-19-11-18(8-9-20(19)25-22(21)27)31(28,29)26-10-4-5-16(26)14-30-17-6-2-1-3-7-17/h1-3,6-9,11,16H,4-5,10,14H2,(H,25,27)/t16-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Washington University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 8				J Med Chem 50: 3751-5 (2007) Article DOI: 10.1021/jm070506t BindingDB Entry DOI: 10.7270/Q2JW8DMM
					More data for this Ligand-Target Pair