Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 535.5 BDBM50160943

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))	BDBM50160943 ((S)-3-(2-{3-[(4-Methyl-furazan-3-ylmethyl)-amino]-...) Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)c1ncc(o1)-c1ccccc1)n1ccnc(NCc2nonc2C)c1=O Show InChI InChI=1S/C25H25N7O7/c1-3-18(32-10-9-26-22(25(32)37)27-12-17-14(2)30-39-31-17)23(36)29-16(11-20(33)34)21(35)24-28-13-19(38-24)15-7-5-4-6-8-15/h4-10,13,16,18H,3,11-12H2,1-2H3,(H,26,27)(H,29,36)(H,33,34)/t16-,18?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	0.0630	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))	BDBM50160943 ((S)-3-(2-{3-[(4-Methyl-furazan-3-ylmethyl)-amino]-...) Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)c1ncc(o1)-c1ccccc1)n1ccnc(NCc2nonc2C)c1=O Show InChI InChI=1S/C25H25N7O7/c1-3-18(32-10-9-26-22(25(32)37)27-12-17-14(2)30-39-31-17)23(36)29-16(11-20(33)34)21(35)24-28-13-19(38-24)15-7-5-4-6-8-15/h4-10,13,16,18H,3,11-12H2,1-2H3,(H,26,27)(H,29,36)(H,33,34)/t16-,18?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	0.460	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))	BDBM50160943 ((S)-3-(2-{3-[(4-Methyl-furazan-3-ylmethyl)-amino]-...) Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)c1ncc(o1)-c1ccccc1)n1ccnc(NCc2nonc2C)c1=O Show InChI InChI=1S/C25H25N7O7/c1-3-18(32-10-9-26-22(25(32)37)27-12-17-14(2)30-39-31-17)23(36)29-16(11-20(33)34)21(35)24-28-13-19(38-24)15-7-5-4-6-8-15/h4-10,13,16,18H,3,11-12H2,1-2H3,(H,26,27)(H,29,36)(H,33,34)/t16-,18?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	0.75	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))	BDBM50160943 ((S)-3-(2-{3-[(4-Methyl-furazan-3-ylmethyl)-amino]-...) Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)c1ncc(o1)-c1ccccc1)n1ccnc(NCc2nonc2C)c1=O Show InChI InChI=1S/C25H25N7O7/c1-3-18(32-10-9-26-22(25(32)37)27-12-17-14(2)30-39-31-17)23(36)29-16(11-20(33)34)21(35)24-28-13-19(38-24)15-7-5-4-6-8-15/h4-10,13,16,18H,3,11-12H2,1-2H3,(H,26,27)(H,29,36)(H,33,34)/t16-,18?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	9.60	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