Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 525.5 BDBM50216415

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))	BDBM50216415 (2-{1-benzyl-2-oxo-5-[2-(pyridine-3-yloxymethyl)-py...) Show SMILES O=[#6]1-[#7](-[#6]-c2ccccc2)-c2ccc(cc2\[#6]-1=[#6](/C#N)C#N)S(=O)(=O)[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6]-[#8]-c1cccnc1 Show InChI InChI=1S/C28H23N5O4S/c29-15-21(16-30)27-25-14-24(10-11-26(25)32(28(27)34)18-20-6-2-1-3-7-20)38(35,36)33-13-5-8-22(33)19-37-23-9-4-12-31-17-23/h1-4,6-7,9-12,14,17,22H,5,8,13,18-19H2/t22-/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	7.60	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-7 (Homo sapiens (Human))	BDBM50216415 (2-{1-benzyl-2-oxo-5-[2-(pyridine-3-yloxymethyl)-py...) Show SMILES O=[#6]1-[#7](-[#6]-c2ccccc2)-c2ccc(cc2\[#6]-1=[#6](/C#N)C#N)S(=O)(=O)[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6]-[#8]-c1cccnc1 Show InChI InChI=1S/C28H23N5O4S/c29-15-21(16-30)27-25-14-24(10-11-26(25)32(28(27)34)18-20-6-2-1-3-7-20)38(35,36)33-13-5-8-22(33)19-37-23-9-4-12-31-17-23/h1-4,6-7,9-12,14,17,22H,5,8,13,18-19H2/t22-/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	32.8	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-6 (Homo sapiens (Human))	BDBM50216415 (2-{1-benzyl-2-oxo-5-[2-(pyridine-3-yloxymethyl)-py...) Show SMILES O=[#6]1-[#7](-[#6]-c2ccccc2)-c2ccc(cc2\[#6]-1=[#6](/C#N)C#N)S(=O)(=O)[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6]-[#8]-c1cccnc1 Show InChI InChI=1S/C28H23N5O4S/c29-15-21(16-30)27-25-14-24(10-11-26(25)32(28(27)34)18-20-6-2-1-3-7-20)38(35,36)33-13-5-8-22(33)19-37-23-9-4-12-31-17-23/h1-4,6-7,9-12,14,17,22H,5,8,13,18-19H2/t22-/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	823	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-1 (Homo sapiens (Human))	BDBM50216415 (2-{1-benzyl-2-oxo-5-[2-(pyridine-3-yloxymethyl)-py...) Show SMILES O=[#6]1-[#7](-[#6]-c2ccccc2)-c2ccc(cc2\[#6]-1=[#6](/C#N)C#N)S(=O)(=O)[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6]-[#8]-c1cccnc1 Show InChI InChI=1S/C28H23N5O4S/c29-15-21(16-30)27-25-14-24(10-11-26(25)32(28(27)34)18-20-6-2-1-3-7-20)38(35,36)33-13-5-8-22(33)19-37-23-9-4-12-31-17-23/h1-4,6-7,9-12,14,17,22H,5,8,13,18-19H2/t22-/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	3.25E+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))	BDBM50216415 (2-{1-benzyl-2-oxo-5-[2-(pyridine-3-yloxymethyl)-py...) Show SMILES O=[#6]1-[#7](-[#6]-c2ccccc2)-c2ccc(cc2\[#6]-1=[#6](/C#N)C#N)S(=O)(=O)[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6]-[#8]-c1cccnc1 Show InChI InChI=1S/C28H23N5O4S/c29-15-21(16-30)27-25-14-24(10-11-26(25)32(28(27)34)18-20-6-2-1-3-7-20)38(35,36)33-13-5-8-22(33)19-37-23-9-4-12-31-17-23/h1-4,6-7,9-12,14,17,22H,5,8,13,18-19H2/t22-/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