Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 534.6 BDBM50160981

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

Found 4 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))	BDBM50160981 ((S)-3-(2-{3-[(4-Methyl-furazan-3-ylmethyl)-amino]-...) Show SMILES CCCCCN(C)CNCC(=O)[C@H](CC(O)=O)NC(=O)C(CC)n1ccnc(NCc2nonc2C)c1=O Show InChI InChI=1S/C24H38N8O6/c1-5-7-8-10-31(4)15-25-14-20(33)17(12-21(34)35)28-23(36)19(6-2)32-11-9-26-22(24(32)37)27-13-18-16(3)29-38-30-18/h9,11,17,19,25H,5-8,10,12-15H2,1-4H3,(H,26,27)(H,28,36)(H,34,35)/t17-,19?/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	0.0130	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells				Bioorg Med Chem Lett 15: 1173-80 (2005) Article DOI: 10.1016/j.bmcl.2004.12.006 BindingDB Entry DOI: 10.7270/Q2D50MGS
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50160981 ((S)-3-(2-{3-[(4-Methyl-furazan-3-ylmethyl)-amino]-...) Show SMILES CCCCCN(C)CNCC(=O)[C@H](CC(O)=O)NC(=O)C(CC)n1ccnc(NCc2nonc2C)c1=O Show InChI InChI=1S/C24H38N8O6/c1-5-7-8-10-31(4)15-25-14-20(33)17(12-21(34)35)28-23(36)19(6-2)32-11-9-26-22(24(32)37)27-13-18-16(3)29-38-30-18/h9,11,17,19,25H,5-8,10,12-15H2,1-4H3,(H,26,27)(H,28,36)(H,34,35)/t17-,19?/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	0.0480	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells				Bioorg Med Chem Lett 15: 1173-80 (2005) Article DOI: 10.1016/j.bmcl.2004.12.006 BindingDB Entry DOI: 10.7270/Q2D50MGS
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM50160981 ((S)-3-(2-{3-[(4-Methyl-furazan-3-ylmethyl)-amino]-...) Show SMILES CCCCCN(C)CNCC(=O)[C@H](CC(O)=O)NC(=O)C(CC)n1ccnc(NCc2nonc2C)c1=O Show InChI InChI=1S/C24H38N8O6/c1-5-7-8-10-31(4)15-25-14-20(33)17(12-21(34)35)28-23(36)19(6-2)32-11-9-26-22(24(32)37)27-13-18-16(3)29-38-30-18/h9,11,17,19,25H,5-8,10,12-15H2,1-4H3,(H,26,27)(H,28,36)(H,34,35)/t17-,19?/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	0.110	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells				Bioorg Med Chem Lett 15: 1173-80 (2005) Article DOI: 10.1016/j.bmcl.2004.12.006 BindingDB Entry DOI: 10.7270/Q2D50MGS
					More data for this Ligand-Target Pair
Caspase-8 (Homo sapiens (Human))	BDBM50160981 ((S)-3-(2-{3-[(4-Methyl-furazan-3-ylmethyl)-amino]-...) Show SMILES CCCCCN(C)CNCC(=O)[C@H](CC(O)=O)NC(=O)C(CC)n1ccnc(NCc2nonc2C)c1=O Show InChI InChI=1S/C24H38N8O6/c1-5-7-8-10-31(4)15-25-14-20(33)17(12-21(34)35)28-23(36)19(6-2)32-11-9-26-22(24(32)37)27-13-18-16(3)29-38-30-18/h9,11,17,19,25H,5-8,10,12-15H2,1-4H3,(H,26,27)(H,28,36)(H,34,35)/t17-,19?/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	>10	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells				Bioorg Med Chem Lett 15: 1173-80 (2005) Article DOI: 10.1016/j.bmcl.2004.12.006 BindingDB Entry DOI: 10.7270/Q2D50MGS
					More data for this Ligand-Target Pair