Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 524.3 BDBM50031596

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))	BDBM50031596 (CHEMBL3359188) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1cc2C(=O)C(=O)N(CCCCF)c2c(I)c1 |r| Show InChI InChI=1S/C18H22FIN2O5S/c1-27-11-12-5-4-8-22(12)28(25,26)13-9-14-16(15(20)10-13)21(7-3-2-6-19)18(24)17(14)23/h9-10,12H,2-8,11H2,1H3/t12-/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	51	n/a	n/a	n/a	n/a	n/a	n/a
Westf£lische Wilhelms-Universit£t M£nster Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product				J Med Chem 57: 9383-95 (2014) Article DOI: 10.1021/jm500718e BindingDB Entry DOI: 10.7270/Q2474CGM
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM50031596 (CHEMBL3359188) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1cc2C(=O)C(=O)N(CCCCF)c2c(I)c1 |r| Show InChI InChI=1S/C18H22FIN2O5S/c1-27-11-12-5-4-8-22(12)28(25,26)13-9-14-16(15(20)10-13)21(7-3-2-6-19)18(24)17(14)23/h9-10,12H,2-8,11H2,1H3/t12-/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	68	n/a	n/a	n/a	n/a	n/a	n/a
Westf£lische Wilhelms-Universit£t M£nster Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product				J Med Chem 57: 9383-95 (2014) Article DOI: 10.1021/jm500718e BindingDB Entry DOI: 10.7270/Q2474CGM
					More data for this Ligand-Target Pair
Caspase-6 (Homo sapiens (Human))	BDBM50031596 (CHEMBL3359188) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1cc2C(=O)C(=O)N(CCCCF)c2c(I)c1 |r| Show InChI InChI=1S/C18H22FIN2O5S/c1-27-11-12-5-4-8-22(12)28(25,26)13-9-14-16(15(20)10-13)21(7-3-2-6-19)18(24)17(14)23/h9-10,12H,2-8,11H2,1H3/t12-/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	5.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Westf£lische Wilhelms-Universit£t M£nster Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 6 using Ac-VEID-AMC substrate assessed as accumulation of cleaved fluorogenic product				J Med Chem 57: 9383-95 (2014) Article DOI: 10.1021/jm500718e BindingDB Entry DOI: 10.7270/Q2474CGM
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50031596 (CHEMBL3359188) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1cc2C(=O)C(=O)N(CCCCF)c2c(I)c1 |r| Show InChI InChI=1S/C18H22FIN2O5S/c1-27-11-12-5-4-8-22(12)28(25,26)13-9-14-16(15(20)10-13)21(7-3-2-6-19)18(24)17(14)23/h9-10,12H,2-8,11H2,1H3/t12-/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	5.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Westf£lische Wilhelms-Universit£t M£nster Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 1 using Ac-YVAD-AMC substrate assessed as accumulation of cleaved fluorogenic product				J Med Chem 57: 9383-95 (2014) Article DOI: 10.1021/jm500718e BindingDB Entry DOI: 10.7270/Q2474CGM
					More data for this Ligand-Target Pair