Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 588.6 BDBM50160960

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))	BDBM50160960 ((S)-3-{(S)-2-[3-((S)-2-Acetylamino-3-carboxy-propi...) Show SMILES CC[C@@H](C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n1cccc(NC(=O)[C@H](CC(O)=O)NC(C)=O)c1=O Show InChI InChI=1S/C27H32N4O9S/c1-3-21(26(39)30-19(12-23(34)35)22(33)15-41-14-17-8-5-4-6-9-17)31-11-7-10-18(27(31)40)29-25(38)20(13-24(36)37)28-16(2)32/h4-11,19-21H,3,12-15H2,1-2H3,(H,28,32)(H,29,38)(H,30,39)(H,34,35)(H,36,37)/t19-,20-,21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.000300	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-7 (Homo sapiens (Human))	BDBM50160960 ((S)-3-{(S)-2-[3-((S)-2-Acetylamino-3-carboxy-propi...) Show SMILES CC[C@@H](C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n1cccc(NC(=O)[C@H](CC(O)=O)NC(C)=O)c1=O Show InChI InChI=1S/C27H32N4O9S/c1-3-21(26(39)30-19(12-23(34)35)22(33)15-41-14-17-8-5-4-6-9-17)31-11-7-10-18(27(31)40)29-25(38)20(13-24(36)37)28-16(2)32/h4-11,19-21H,3,12-15H2,1-2H3,(H,28,32)(H,29,38)(H,30,39)(H,34,35)(H,36,37)/t19-,20-,21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0100	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-1 (Homo sapiens (Human))	BDBM50160960 ((S)-3-{(S)-2-[3-((S)-2-Acetylamino-3-carboxy-propi...) Show SMILES CC[C@@H](C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n1cccc(NC(=O)[C@H](CC(O)=O)NC(C)=O)c1=O Show InChI InChI=1S/C27H32N4O9S/c1-3-21(26(39)30-19(12-23(34)35)22(33)15-41-14-17-8-5-4-6-9-17)31-11-7-10-18(27(31)40)29-25(38)20(13-24(36)37)28-16(2)32/h4-11,19-21H,3,12-15H2,1-2H3,(H,28,32)(H,29,38)(H,30,39)(H,34,35)(H,36,37)/t19-,20-,21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0600	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))	BDBM50160960 ((S)-3-{(S)-2-[3-((S)-2-Acetylamino-3-carboxy-propi...) Show SMILES CC[C@@H](C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n1cccc(NC(=O)[C@H](CC(O)=O)NC(C)=O)c1=O Show InChI InChI=1S/C27H32N4O9S/c1-3-21(26(39)30-19(12-23(34)35)22(33)15-41-14-17-8-5-4-6-9-17)31-11-7-10-18(27(31)40)29-25(38)20(13-24(36)37)28-16(2)32/h4-11,19-21H,3,12-15H2,1-2H3,(H,28,32)(H,29,38)(H,30,39)(H,34,35)(H,36,37)/t19-,20-,21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.220	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