Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 398.4 BDBM50119212

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

Found 3 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))	BDBM50119212 (4-Methyl-2-(2-naphthalen-1-yl-acetylamino)-pentano...) Show SMILES CC(C)C[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C22H26N2O5/c1-13(2)10-17(21(27)24-18-12-20(26)29-22(18)28)23-19(25)11-15-8-5-7-14-6-3-4-9-16(14)15/h3-9,13,17-18,22,28H,10-12H2,1-2H3,(H,23,25)(H,24,27)/t17-,18-,22?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	853	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory concentration against caspase-3				Bioorg Med Chem Lett 12: 2969-71 (2002) BindingDB Entry DOI: 10.7270/Q289157S
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50119212 (4-Methyl-2-(2-naphthalen-1-yl-acetylamino)-pentano...) Show SMILES CC(C)C[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C22H26N2O5/c1-13(2)10-17(21(27)24-18-12-20(26)29-22(18)28)23-19(25)11-15-8-5-7-14-6-3-4-9-16(14)15/h3-9,13,17-18,22,28H,10-12H2,1-2H3,(H,23,25)(H,24,27)/t17-,18-,22?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.24E+3	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of caspase-1				Bioorg Med Chem Lett 12: 2969-71 (2002) BindingDB Entry DOI: 10.7270/Q289157S
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM50119212 (4-Methyl-2-(2-naphthalen-1-yl-acetylamino)-pentano...) Show SMILES CC(C)C[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C22H26N2O5/c1-13(2)10-17(21(27)24-18-12-20(26)29-22(18)28)23-19(25)11-15-8-5-7-14-6-3-4-9-16(14)15/h3-9,13,17-18,22,28H,10-12H2,1-2H3,(H,23,25)(H,24,27)/t17-,18-,22?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	7.27E+3	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory concentration against caspase-7				Bioorg Med Chem Lett 12: 2969-71 (2002) BindingDB Entry DOI: 10.7270/Q289157S
					More data for this Ligand-Target Pair