Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 415.4 BDBM50119215

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

Found 5 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))	BDBM50119215 (4-Methyl-2-[2-(quinolin-5-yloxy)-acetylamino]-pent...) Show SMILES CC(C)C[C@H](NC(=O)COc1cccc2ncccc12)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C21H25N3O6/c1-12(2)9-15(20(27)24-16-10-19(26)30-21(16)28)23-18(25)11-29-17-7-3-6-14-13(17)5-4-8-22-14/h3-8,12,15-16,21,28H,9-11H2,1-2H3,(H,23,25)(H,24,27)/t15-,16-,21?/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	412	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-7 (Homo sapiens (Human))	BDBM50119215 (4-Methyl-2-[2-(quinolin-5-yloxy)-acetylamino]-pent...) Show SMILES CC(C)C[C@H](NC(=O)COc1cccc2ncccc12)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C21H25N3O6/c1-12(2)9-15(20(27)24-16-10-19(26)30-21(16)28)23-18(25)11-29-17-7-3-6-14-13(17)5-4-8-22-14/h3-8,12,15-16,21,28H,9-11H2,1-2H3,(H,23,25)(H,24,27)/t15-,16-,21?/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	3.85E+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
Caspase-8 (Homo sapiens (Human))	BDBM50119215 (4-Methyl-2-[2-(quinolin-5-yloxy)-acetylamino]-pent...) Show SMILES CC(C)C[C@H](NC(=O)COc1cccc2ncccc12)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C21H25N3O6/c1-12(2)9-15(20(27)24-16-10-19(26)30-21(16)28)23-18(25)11-29-17-7-3-6-14-13(17)5-4-8-22-14/h3-8,12,15-16,21,28H,9-11H2,1-2H3,(H,23,25)(H,24,27)/t15-,16-,21?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	4.02E+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-8				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))	BDBM50119215 (4-Methyl-2-[2-(quinolin-5-yloxy)-acetylamino]-pent...) Show SMILES CC(C)C[C@H](NC(=O)COc1cccc2ncccc12)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C21H25N3O6/c1-12(2)9-15(20(27)24-16-10-19(26)30-21(16)28)23-18(25)11-29-17-7-3-6-14-13(17)5-4-8-22-14/h3-8,12,15-16,21,28H,9-11H2,1-2H3,(H,23,25)(H,24,27)/t15-,16-,21?/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	5.25E+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-6 (Homo sapiens (Human))	BDBM50119215 (4-Methyl-2-[2-(quinolin-5-yloxy)-acetylamino]-pent...) Show SMILES CC(C)C[C@H](NC(=O)COc1cccc2ncccc12)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C21H25N3O6/c1-12(2)9-15(20(27)24-16-10-19(26)30-21(16)28)23-18(25)11-29-17-7-3-6-14-13(17)5-4-8-22-14/h3-8,12,15-16,21,28H,9-11H2,1-2H3,(H,23,25)(H,24,27)/t15-,16-,21?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory concentration required against caspase-6				Bioorg Med Chem Lett 12: 2969-71 (2002) BindingDB Entry DOI: 10.7270/Q289157S
					More data for this Ligand-Target Pair