Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 392.3 BDBM50160965

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))	BDBM50160965 ((S)-3-(2-{3-[(4-Methyl-furazan-3-ylmethyl)-amino]-...) Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C=O)n1ccnc(NCc2nonc2C)c1=O Show InChI InChI=1S/C16H20N6O6/c1-3-12(15(26)19-10(8-23)6-13(24)25)22-5-4-17-14(16(22)27)18-7-11-9(2)20-28-21-11/h4-5,8,10,12H,3,6-7H2,1-2H3,(H,17,18)(H,19,26)(H,24,25)/t10-,12?/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	0.0780	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))	BDBM50160965 ((S)-3-(2-{3-[(4-Methyl-furazan-3-ylmethyl)-amino]-...) Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C=O)n1ccnc(NCc2nonc2C)c1=O Show InChI InChI=1S/C16H20N6O6/c1-3-12(15(26)19-10(8-23)6-13(24)25)22-5-4-17-14(16(22)27)18-7-11-9(2)20-28-21-11/h4-5,8,10,12H,3,6-7H2,1-2H3,(H,17,18)(H,19,26)(H,24,25)/t10-,12?/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	0.150	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-8 (Homo sapiens (Human))	BDBM50160965 ((S)-3-(2-{3-[(4-Methyl-furazan-3-ylmethyl)-amino]-...) Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C=O)n1ccnc(NCc2nonc2C)c1=O Show InChI InChI=1S/C16H20N6O6/c1-3-12(15(26)19-10(8-23)6-13(24)25)22-5-4-17-14(16(22)27)18-7-11-9(2)20-28-21-11/h4-5,8,10,12H,3,6-7H2,1-2H3,(H,17,18)(H,19,26)(H,24,25)/t10-,12?/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	0.990	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
Caspase-7 (Homo sapiens (Human))	BDBM50160965 ((S)-3-(2-{3-[(4-Methyl-furazan-3-ylmethyl)-amino]-...) Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C=O)n1ccnc(NCc2nonc2C)c1=O Show InChI InChI=1S/C16H20N6O6/c1-3-12(15(26)19-10(8-23)6-13(24)25)22-5-4-17-14(16(22)27)18-7-11-9(2)20-28-21-11/h4-5,8,10,12H,3,6-7H2,1-2H3,(H,17,18)(H,19,26)(H,24,25)/t10-,12?/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	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