Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 580.7 BDBM50203366

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))	BDBM50203366 ((3S)-3-(2-(5-tert-butyl-2-oxo-3-(2-(thiophen-2-yl)...) Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n1cc(nc(NCCc2cccs2)c1=O)C(C)(C)C |w:2.1| Show InChI InChI=1S/C31H40N4O5S/c1-5-24(29(39)33-23(19-27(37)38)25(36)15-9-13-21-11-7-6-8-12-21)35-20-26(31(2,3)4)34-28(30(35)40)32-17-16-22-14-10-18-41-22/h6-8,10-12,14,18,20,23-24H,5,9,13,15-17,19H2,1-4H3,(H,32,34)(H,33,39)(H,37,38)/t23-,24?/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	50	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 3				Bioorg Med Chem Lett 17: 1671-4 (2007) Article DOI: 10.1016/j.bmcl.2006.12.110 BindingDB Entry DOI: 10.7270/Q22R3RBJ
					More data for this Ligand-Target Pair
Caspase-8 (Homo sapiens (Human))	BDBM50203366 ((3S)-3-(2-(5-tert-butyl-2-oxo-3-(2-(thiophen-2-yl)...) Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n1cc(nc(NCCc2cccs2)c1=O)C(C)(C)C |w:2.1| Show InChI InChI=1S/C31H40N4O5S/c1-5-24(29(39)33-23(19-27(37)38)25(36)15-9-13-21-11-7-6-8-12-21)35-20-26(31(2,3)4)34-28(30(35)40)32-17-16-22-14-10-18-41-22/h6-8,10-12,14,18,20,23-24H,5,9,13,15-17,19H2,1-4H3,(H,32,34)(H,33,39)(H,37,38)/t23-,24?/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	300	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 8				Bioorg Med Chem Lett 17: 1671-4 (2007) Article DOI: 10.1016/j.bmcl.2006.12.110 BindingDB Entry DOI: 10.7270/Q22R3RBJ
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM50203366 ((3S)-3-(2-(5-tert-butyl-2-oxo-3-(2-(thiophen-2-yl)...) Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n1cc(nc(NCCc2cccs2)c1=O)C(C)(C)C |w:2.1| Show InChI InChI=1S/C31H40N4O5S/c1-5-24(29(39)33-23(19-27(37)38)25(36)15-9-13-21-11-7-6-8-12-21)35-20-26(31(2,3)4)34-28(30(35)40)32-17-16-22-14-10-18-41-22/h6-8,10-12,14,18,20,23-24H,5,9,13,15-17,19H2,1-4H3,(H,32,34)(H,33,39)(H,37,38)/t23-,24?/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	920	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 7				Bioorg Med Chem Lett 17: 1671-4 (2007) Article DOI: 10.1016/j.bmcl.2006.12.110 BindingDB Entry DOI: 10.7270/Q22R3RBJ
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50203366 ((3S)-3-(2-(5-tert-butyl-2-oxo-3-(2-(thiophen-2-yl)...) Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n1cc(nc(NCCc2cccs2)c1=O)C(C)(C)C |w:2.1| Show InChI InChI=1S/C31H40N4O5S/c1-5-24(29(39)33-23(19-27(37)38)25(36)15-9-13-21-11-7-6-8-12-21)35-20-26(31(2,3)4)34-28(30(35)40)32-17-16-22-14-10-18-41-22/h6-8,10-12,14,18,20,23-24H,5,9,13,15-17,19H2,1-4H3,(H,32,34)(H,33,39)(H,37,38)/t23-,24?/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	2.31E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 1				Bioorg Med Chem Lett 17: 1671-4 (2007) Article DOI: 10.1016/j.bmcl.2006.12.110 BindingDB Entry DOI: 10.7270/Q22R3RBJ
					More data for this Ligand-Target Pair