Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 12 hits Enzyme Inhibition Constant Data   

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   (96/97 = 99%)† (Homo sapiens (Human))	BDBM10320 ((S)-1-Methyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...) Show SMILES CN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COc1ccccc1 |r| Show InChI InChI=1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research					Assay Description Enzyme activities with or without inhibitors were measured using a fluorescence assay. The formation of the cleavage product AFC was monitored for 90...				Biochemistry 46: 9462-71 (2007) Article DOI: 10.1021/bi7000505 BindingDB Entry DOI: 10.7270/Q2610XM2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Caspase-3   (96/97 = 99%)† (Homo sapiens (Human))	BDBM10320 ((S)-1-Methyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...) Show SMILES CN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COc1ccccc1 |r| Show InChI InChI=1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	15	n/a	n/a	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				3D Structure (crystal)
Caspase-3   (96/97 = 99%)† (Homo sapiens (Human))	BDBM10320 ((S)-1-Methyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...) Show SMILES CN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COc1ccccc1 |r| Show InChI InChI=1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BASF Bioresearch Corporation Curated by ChEMBL					Assay Description Evaluated for the dissociation constant for the inhibition of caspase-3				J Med Chem 43: 3351-71 (2000) BindingDB Entry DOI: 10.7270/Q2416W98
					More data for this Ligand-Target Pair				3D Structure (crystal)
Caspase-3   (96/97 = 99%)† (Homo sapiens (Human))	BDBM10320 ((S)-1-Methyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...) Show SMILES CN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COc1ccccc1 |r| Show InChI InChI=1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	15	n/a	n/a	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 assessed as Ac-DEVD-AMC conversion to 7-amino-4-methylcoumarin incubated for 10 mins prior to substrate add...				J Med Chem 56: 4509-20 (2013) Article DOI: 10.1021/jm400257a BindingDB Entry DOI: 10.7270/Q2MP54N5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Caspase-3   (96/97 = 99%)† (Homo sapiens (Human))	BDBM10320 ((S)-1-Methyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...) Show SMILES CN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COc1ccccc1 |r| Show InChI InChI=1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	56.1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital of the Westfälische Wilhelms-Universität Curated by ChEMBL					Assay Description Binding affinity to human caspase 3				J Med Chem 49: 6704-15 (2006) Article DOI: 10.1021/jm051217c BindingDB Entry DOI: 10.7270/Q2513XV1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Caspase-3   (96/97 = 99%)† (Homo sapiens (Human))	BDBM10320 ((S)-1-Methyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...) Show SMILES CN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COc1ccccc1 |r| Show InChI InChI=1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	2.40	n/a	n/a	n/a	n/a	n/a	n/a
Westfalische Wilhelms-Universitat Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 3 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins				J Med Chem 52: 3484-95 (2009) Article DOI: 10.1021/jm8015014 BindingDB Entry DOI: 10.7270/Q2FN163D
					More data for this Ligand-Target Pair				3D Structure (crystal)
Caspase-3   (96/97 = 99%)† (Homo sapiens (Human))	BDBM10320 ((S)-1-Methyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...) Show SMILES CN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COc1ccccc1 |r| Show InChI InChI=1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline					Assay Description The substrate peptides terminating in AMC/AFC are processed by caspases with or without inhibitors, and the accumulation of AMC/AFC was assessed with...				J Med Chem 44: 2015-26 (2001) Article DOI: 10.1021/jm0100537 BindingDB Entry DOI: 10.7270/Q2ZW1J42
					More data for this Ligand-Target Pair				3D Structure (crystal)
Caspase-3   (96/97 = 99%)† (Homo sapiens (Human))	BDBM10320 ((S)-1-Methyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...) Show SMILES CN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COc1ccccc1 |r| Show InChI InChI=1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	114	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital of the Westfälische Wilhelms-Universität Curated by ChEMBL					Assay Description Inhibition of caspase 3				J Med Chem 49: 6704-15 (2006) Article DOI: 10.1021/jm051217c BindingDB Entry DOI: 10.7270/Q2513XV1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Caspase-3   (96/97 = 99%)† (Homo sapiens (Human))	BDBM10320 ((S)-1-Methyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...) Show SMILES CN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COc1ccccc1 |r| Show InChI InChI=1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	119	n/a	n/a	n/a	n/a	7.4	37
Washington University School of Medicine					Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...				J Med Chem 48: 7637-47 (2005) Article DOI: 10.1021/jm0506625 BindingDB Entry DOI: 10.7270/Q2V40SDN
					More data for this Ligand-Target Pair				3D Structure (crystal)
Caspase-3   (96/97 = 99%)† (Homo sapiens (Human))	BDBM10320 ((S)-1-Methyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...) Show SMILES CN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COc1ccccc1 |r| Show InChI InChI=1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
Chugai Pharmaceutical Company Curated by ChEMBL					Assay Description Inhibition of caspase3				Bioorg Med Chem 20: 5410-5 (2012) Article DOI: 10.1016/j.bmc.2012.03.041 BindingDB Entry DOI: 10.7270/Q2GF0VTJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Caspase-3   (96/97 = 99%)† (Homo sapiens (Human))	BDBM10320 ((S)-1-Methyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...) Show SMILES CN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COc1ccccc1 |r| Show InChI InChI=1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital of the Westfälische Wilhelms-Universität Curated by ChEMBL					Assay Description Inhibition of caspase 3 in neutrophils				J Med Chem 49: 6704-15 (2006) Article DOI: 10.1021/jm051217c BindingDB Entry DOI: 10.7270/Q2513XV1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Caspase-3   (96/97 = 99%)† (Homo sapiens (Human))	BDBM10320 ((S)-1-Methyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...) Show SMILES CN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COc1ccccc1 |r| Show InChI InChI=1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	n/a	7.67E+3	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				3D Structure (crystal)

• Reorder this table by ec50
• Reorder this table by ic50
• Reorder this table by Kd
• Reorder this table by pH
• Reorder this table by T
• Reorder this table by ΔH°
• Reorder this table by -TΔS°
• Change energy units to:  kcal/mole

Search BindingMOAD for More Affinity Data:

_* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
† Identities from BLAST output