Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 499.5 BDBM50340541

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

Found 6 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))	BDBM50340541 ((S)-1-((1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl)me...) Show SMILES FCCn1cc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CC[C@H]2COc2ccccc2)nn1 |r| Show InChI InChI=1S/C23H22FN5O5S/c24-9-11-27-13-16(25-26-27)14-28-21-7-6-19(12-20(21)22(30)23(28)31)35(32,33)29-10-8-17(29)15-34-18-4-2-1-3-5-18/h1-7,12-13,17H,8-11,14-15H2/t17-/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	11	n/a	n/a	n/a	n/a	n/a	n/a
Washington University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human caspase 3 by fluorometric assay				Bioorg Med Chem Lett 21: 2192-7 (2011) Article DOI: 10.1016/j.bmcl.2011.03.015 BindingDB Entry DOI: 10.7270/Q2TB176G
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM50340541 ((S)-1-((1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl)me...) Show SMILES FCCn1cc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CC[C@H]2COc2ccccc2)nn1 |r| Show InChI InChI=1S/C23H22FN5O5S/c24-9-11-27-13-16(25-26-27)14-28-21-7-6-19(12-20(21)22(30)23(28)31)35(32,33)29-10-8-17(29)15-34-18-4-2-1-3-5-18/h1-7,12-13,17H,8-11,14-15H2/t17-/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	18	n/a	n/a	n/a	n/a	n/a	n/a
Washington University School of Medicine Curated by ChEMBL					Assay Description Inhibition of caspase 7 by fluorometric assay				Bioorg Med Chem Lett 21: 2192-7 (2011) Article DOI: 10.1016/j.bmcl.2011.03.015 BindingDB Entry DOI: 10.7270/Q2TB176G
					More data for this Ligand-Target Pair
Caspase-6 (Homo sapiens (Human))	BDBM50340541 ((S)-1-((1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl)me...) Show SMILES FCCn1cc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CC[C@H]2COc2ccccc2)nn1 |r| Show InChI InChI=1S/C23H22FN5O5S/c24-9-11-27-13-16(25-26-27)14-28-21-7-6-19(12-20(21)22(30)23(28)31)35(32,33)29-10-8-17(29)15-34-18-4-2-1-3-5-18/h1-7,12-13,17H,8-11,14-15H2/t17-/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	6.95E+3	n/a	n/a	n/a	n/a	n/a	n/a
Washington University School of Medicine Curated by ChEMBL					Assay Description Inhibition of caspase 6 by fluorometric assay				Bioorg Med Chem Lett 21: 2192-7 (2011) Article DOI: 10.1016/j.bmcl.2011.03.015 BindingDB Entry DOI: 10.7270/Q2TB176G
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50340541 ((S)-1-((1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl)me...) Show SMILES FCCn1cc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CC[C@H]2COc2ccccc2)nn1 |r| Show InChI InChI=1S/C23H22FN5O5S/c24-9-11-27-13-16(25-26-27)14-28-21-7-6-19(12-20(21)22(30)23(28)31)35(32,33)29-10-8-17(29)15-34-18-4-2-1-3-5-18/h1-7,12-13,17H,8-11,14-15H2/t17-/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	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Washington University School of Medicine Curated by ChEMBL					Assay Description Inhibition of caspase 1 by fluorometric assay				Bioorg Med Chem Lett 21: 2192-7 (2011) Article DOI: 10.1016/j.bmcl.2011.03.015 BindingDB Entry DOI: 10.7270/Q2TB176G
					More data for this Ligand-Target Pair
Caspase-8 (Homo sapiens (Human))	BDBM50340541 ((S)-1-((1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl)me...) Show SMILES FCCn1cc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CC[C@H]2COc2ccccc2)nn1 |r| Show InChI InChI=1S/C23H22FN5O5S/c24-9-11-27-13-16(25-26-27)14-28-21-7-6-19(12-20(21)22(30)23(28)31)35(32,33)29-10-8-17(29)15-34-18-4-2-1-3-5-18/h1-7,12-13,17H,8-11,14-15H2/t17-/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+4	n/a	n/a	n/a	n/a	n/a	n/a
Washington University School of Medicine Curated by ChEMBL					Assay Description Inhibition of caspase 8 by fluorometric assay				Bioorg Med Chem Lett 21: 2192-7 (2011) Article DOI: 10.1016/j.bmcl.2011.03.015 BindingDB Entry DOI: 10.7270/Q2TB176G
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50340541 ((S)-1-((1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl)me...) Show SMILES FCCn1cc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CC[C@H]2COc2ccccc2)nn1 |r| Show InChI InChI=1S/C23H22FN5O5S/c24-9-11-27-13-16(25-26-27)14-28-21-7-6-19(12-20(21)22(30)23(28)31)35(32,33)29-10-8-17(29)15-34-18-4-2-1-3-5-18/h1-7,12-13,17H,8-11,14-15H2/t17-/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	n/a	n/a	800	n/a	n/a	n/a	n/a
Washington University School of Medicine Curated by ChEMBL					Assay Description Inhibition of staurosporine induced activation of caspase 3 activation in human Hela cells assessed as hydrolysis of Z-DEVD-R110 substrate by micropl...				Bioorg Med Chem Lett 21: 2192-7 (2011) Article DOI: 10.1016/j.bmcl.2011.03.015 BindingDB Entry DOI: 10.7270/Q2TB176G
					More data for this Ligand-Target Pair