Compile Data Set for Download or QSAR

Found 21 hits Enz. Inhib. hit(s) with all data for entry = 50032236   

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))	BDBM10246 ((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...) Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C=O |r| Show InChI InChI=1S/C20H30N4O11/c1-9(2)17(20(35)22-11(8-25)6-15(29)30)24-18(33)12(4-5-14(27)28)23-19(34)13(7-16(31)32)21-10(3)26/h8-9,11-13,17H,4-7H2,1-3H3,(H,21,26)(H,22,35)(H,23,34)(H,24,33)(H,27,28)(H,29,30)(H,31,32)/t11-,12-,13-,17-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
University of Lisbon Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 3 assessed as fluorescent 7-amido-4-methylcoumarin release				Eur J Med Chem 45: 3858-63 (2010) Article DOI: 10.1016/j.ejmech.2010.05.039 BindingDB Entry DOI: 10.7270/Q2X63N59
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM10246 ((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...) Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C=O |r| Show InChI InChI=1S/C20H30N4O11/c1-9(2)17(20(35)22-11(8-25)6-15(29)30)24-18(33)12(4-5-14(27)28)23-19(34)13(7-16(31)32)21-10(3)26/h8-9,11-13,17H,4-7H2,1-3H3,(H,21,26)(H,22,35)(H,23,34)(H,24,33)(H,27,28)(H,29,30)(H,31,32)/t11-,12-,13-,17-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	59.1	n/a	n/a	n/a	n/a	n/a	n/a
University of Lisbon Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 7 assessed as fluorescent 7-amido-4-methylcoumarin release				Eur J Med Chem 45: 3858-63 (2010) Article DOI: 10.1016/j.ejmech.2010.05.039 BindingDB Entry DOI: 10.7270/Q2X63N59
					More data for this Ligand-Target Pair				3D Structure (crystal)
Caspase-3 (Homo sapiens (Human))	BDBM50326097 ((S)-3-((S)-2-(((9H-fluoren-9-yl)methoxy)carbonylam...) Show SMILES CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc12)C(=O)N[C@@H](CC(O)=O)C=CS(C)(=O)=O |r,w:31.34| Show InChI InChI=1S/C26H30N2O7S/c1-16(2)24(25(31)27-17(14-23(29)30)12-13-36(3,33)34)28-26(32)35-15-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-13,16-17,22,24H,14-15H2,1-3H3,(H,27,31)(H,28,32)(H,29,30)/t17-,24+/m1/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	2.88E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Lisbon Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 3 assessed as fluorescent 7-amido-4-methylcoumarin release				Eur J Med Chem 45: 3858-63 (2010) Article DOI: 10.1016/j.ejmech.2010.05.039 BindingDB Entry DOI: 10.7270/Q2X63N59
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50326096 ((S)-3-((S)-2-(((9H-fluoren-9-yl)methoxy)carbonylam...) Show SMILES CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc12)C(=O)N[C@@H](CC(O)=O)C=CS(=O)(=O)c1ccccc1 |r,w:31.34| Show InChI InChI=1S/C31H32N2O7S/c1-20(2)29(30(36)32-21(18-28(34)35)16-17-41(38,39)22-10-4-3-5-11-22)33-31(37)40-19-27-25-14-8-6-12-23(25)24-13-7-9-15-26(24)27/h3-17,20-21,27,29H,18-19H2,1-2H3,(H,32,36)(H,33,37)(H,34,35)/t21-,29+/m1/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	6.91E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Lisbon Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 3 assessed as fluorescent 7-amido-4-methylcoumarin release				Eur J Med Chem 45: 3858-63 (2010) Article DOI: 10.1016/j.ejmech.2010.05.039 BindingDB Entry DOI: 10.7270/Q2X63N59
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50326095 ((S)-3-((2S,3S)-2-(benzyloxycarbonylamino)-3-methyl...) Show SMILES CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)C=CS(C)(=O)=O |r,w:25.26| Show InChI InChI=1S/C20H28N2O7S/c1-4-14(2)18(22-20(26)29-13-15-8-6-5-7-9-15)19(25)21-16(12-17(23)24)10-11-30(3,27)28/h5-11,14,16,18H,4,12-13H2,1-3H3,(H,21,25)(H,22,26)(H,23,24)/t14-,16+,18-/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	9.46E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Lisbon Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 3 assessed as fluorescent 7-amido-4-methylcoumarin release				Eur J Med Chem 45: 3858-63 (2010) Article DOI: 10.1016/j.ejmech.2010.05.039 BindingDB Entry DOI: 10.7270/Q2X63N59
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50326094 ((S)-3-((S)-2-(benzyloxycarbonylamino)-3-methylbuta...) Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)C=CS(C)(=O)=O |r,w:24.25| Show InChI InChI=1S/C19H26N2O7S/c1-13(2)17(21-19(25)28-12-14-7-5-4-6-8-14)18(24)20-15(11-16(22)23)9-10-29(3,26)27/h4-10,13,15,17H,11-12H2,1-3H3,(H,20,24)(H,21,25)(H,22,23)/t15-,17+/m1/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	1.33E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Lisbon Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 3 assessed as fluorescent 7-amido-4-methylcoumarin release				Eur J Med Chem 45: 3858-63 (2010) Article DOI: 10.1016/j.ejmech.2010.05.039 BindingDB Entry DOI: 10.7270/Q2X63N59
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50326101 ((S)-3-(((9H-fluoren-9-yl)methoxy)carbonylamino)-5-...) Show SMILES CS(=O)(=O)C=C[C@H](CC(O)=O)NC(=O)OCC1c2ccccc2-c2ccccc12 |r,w:4.3| Show InChI InChI=1S/C21H21NO6S/c1-29(26,27)11-10-14(12-20(23)24)22-21(25)28-13-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19/h2-11,14,19H,12-13H2,1H3,(H,22,25)(H,23,24)/t14-/m1/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	1.63E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Lisbon Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 3 assessed as fluorescent 7-amido-4-methylcoumarin release				Eur J Med Chem 45: 3858-63 (2010) Article DOI: 10.1016/j.ejmech.2010.05.039 BindingDB Entry DOI: 10.7270/Q2X63N59
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50326093 ((S)-3-((2S,3S)-2-(benzyloxycarbonylamino)-3-methyl...) Show SMILES CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)C=CS(=O)(=O)c1ccccc1 |r,w:25.26| Show InChI InChI=1S/C25H30N2O7S/c1-3-18(2)23(27-25(31)34-17-19-10-6-4-7-11-19)24(30)26-20(16-22(28)29)14-15-35(32,33)21-12-8-5-9-13-21/h4-15,18,20,23H,3,16-17H2,1-2H3,(H,26,30)(H,27,31)(H,28,29)/t18-,20+,23-/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	1.85E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Lisbon Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 3 assessed as fluorescent 7-amido-4-methylcoumarin release				Eur J Med Chem 45: 3858-63 (2010) Article DOI: 10.1016/j.ejmech.2010.05.039 BindingDB Entry DOI: 10.7270/Q2X63N59
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM50326097 ((S)-3-((S)-2-(((9H-fluoren-9-yl)methoxy)carbonylam...) Show SMILES CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc12)C(=O)N[C@@H](CC(O)=O)C=CS(C)(=O)=O |r,w:31.34| Show InChI InChI=1S/C26H30N2O7S/c1-16(2)24(25(31)27-17(14-23(29)30)12-13-36(3,33)34)28-26(32)35-15-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-13,16-17,22,24H,14-15H2,1-3H3,(H,27,31)(H,28,32)(H,29,30)/t17-,24+/m1/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+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Lisbon Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 7 assessed as fluorescent 7-amido-4-methylcoumarin release				Eur J Med Chem 45: 3858-63 (2010) Article DOI: 10.1016/j.ejmech.2010.05.039 BindingDB Entry DOI: 10.7270/Q2X63N59
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM50326096 ((S)-3-((S)-2-(((9H-fluoren-9-yl)methoxy)carbonylam...) Show SMILES CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc12)C(=O)N[C@@H](CC(O)=O)C=CS(=O)(=O)c1ccccc1 |r,w:31.34| Show InChI InChI=1S/C31H32N2O7S/c1-20(2)29(30(36)32-21(18-28(34)35)16-17-41(38,39)22-10-4-3-5-11-22)33-31(37)40-19-27-25-14-8-6-12-23(25)24-13-7-9-15-26(24)27/h3-17,20-21,27,29H,18-19H2,1-2H3,(H,32,36)(H,33,37)(H,34,35)/t21-,29+/m1/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+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Lisbon Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 7 assessed as fluorescent 7-amido-4-methylcoumarin release				Eur J Med Chem 45: 3858-63 (2010) Article DOI: 10.1016/j.ejmech.2010.05.039 BindingDB Entry DOI: 10.7270/Q2X63N59
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM50326095 ((S)-3-((2S,3S)-2-(benzyloxycarbonylamino)-3-methyl...) Show SMILES CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)C=CS(C)(=O)=O |r,w:25.26| Show InChI InChI=1S/C20H28N2O7S/c1-4-14(2)18(22-20(26)29-13-15-8-6-5-7-9-15)19(25)21-16(12-17(23)24)10-11-30(3,27)28/h5-11,14,16,18H,4,12-13H2,1-3H3,(H,21,25)(H,22,26)(H,23,24)/t14-,16+,18-/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+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Lisbon Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 7 assessed as fluorescent 7-amido-4-methylcoumarin release				Eur J Med Chem 45: 3858-63 (2010) Article DOI: 10.1016/j.ejmech.2010.05.039 BindingDB Entry DOI: 10.7270/Q2X63N59
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM50326101 ((S)-3-(((9H-fluoren-9-yl)methoxy)carbonylamino)-5-...) Show SMILES CS(=O)(=O)C=C[C@H](CC(O)=O)NC(=O)OCC1c2ccccc2-c2ccccc12 |r,w:4.3| Show InChI InChI=1S/C21H21NO6S/c1-29(26,27)11-10-14(12-20(23)24)22-21(25)28-13-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19/h2-11,14,19H,12-13H2,1H3,(H,22,25)(H,23,24)/t14-/m1/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+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Lisbon Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 7 assessed as fluorescent 7-amido-4-methylcoumarin release				Eur J Med Chem 45: 3858-63 (2010) Article DOI: 10.1016/j.ejmech.2010.05.039 BindingDB Entry DOI: 10.7270/Q2X63N59
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM50326093 ((S)-3-((2S,3S)-2-(benzyloxycarbonylamino)-3-methyl...) Show SMILES CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)C=CS(=O)(=O)c1ccccc1 |r,w:25.26| Show InChI InChI=1S/C25H30N2O7S/c1-3-18(2)23(27-25(31)34-17-19-10-6-4-7-11-19)24(30)26-20(16-22(28)29)14-15-35(32,33)21-12-8-5-9-13-21/h4-15,18,20,23H,3,16-17H2,1-2H3,(H,26,30)(H,27,31)(H,28,29)/t18-,20+,23-/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+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Lisbon Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 7 assessed as fluorescent 7-amido-4-methylcoumarin release				Eur J Med Chem 45: 3858-63 (2010) Article DOI: 10.1016/j.ejmech.2010.05.039 BindingDB Entry DOI: 10.7270/Q2X63N59
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM50326094 ((S)-3-((S)-2-(benzyloxycarbonylamino)-3-methylbuta...) Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)C=CS(C)(=O)=O |r,w:24.25| Show InChI InChI=1S/C19H26N2O7S/c1-13(2)17(21-19(25)28-12-14-7-5-4-6-8-14)18(24)20-15(11-16(22)23)9-10-29(3,26)27/h4-10,13,15,17H,11-12H2,1-3H3,(H,20,24)(H,21,25)(H,22,23)/t15-,17+/m1/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+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Lisbon Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 7 assessed as fluorescent 7-amido-4-methylcoumarin release				Eur J Med Chem 45: 3858-63 (2010) Article DOI: 10.1016/j.ejmech.2010.05.039 BindingDB Entry DOI: 10.7270/Q2X63N59
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM50326100 ((S)-3-(((9H-fluoren-9-yl)methoxy)carbonylamino)-5-...) Show SMILES OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc12)C=CS(=O)(=O)c1ccccc1 |r,w:24.27| Show InChI InChI=1S/C26H23NO6S/c28-25(29)16-18(14-15-34(31,32)19-8-2-1-3-9-19)27-26(30)33-17-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h1-15,18,24H,16-17H2,(H,27,30)(H,28,29)/t18-/m1/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+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Lisbon Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 7 assessed as fluorescent 7-amido-4-methylcoumarin release				Eur J Med Chem 45: 3858-63 (2010) Article DOI: 10.1016/j.ejmech.2010.05.039 BindingDB Entry DOI: 10.7270/Q2X63N59
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50326100 ((S)-3-(((9H-fluoren-9-yl)methoxy)carbonylamino)-5-...) Show SMILES OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc12)C=CS(=O)(=O)c1ccccc1 |r,w:24.27| Show InChI InChI=1S/C26H23NO6S/c28-25(29)16-18(14-15-34(31,32)19-8-2-1-3-9-19)27-26(30)33-17-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h1-15,18,24H,16-17H2,(H,27,30)(H,28,29)/t18-/m1/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	2.28E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Lisbon Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 3 assessed as fluorescent 7-amido-4-methylcoumarin release				Eur J Med Chem 45: 3858-63 (2010) Article DOI: 10.1016/j.ejmech.2010.05.039 BindingDB Entry DOI: 10.7270/Q2X63N59
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50326102 ((S)-3-((S)-2-(benzyloxycarbonylamino)propanamido)-...) Show SMILES C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)C=CS(=O)(=O)c1ccccc1 |r,w:22.23| Show InChI InChI=1S/C22H24N2O7S/c1-16(23-22(28)31-15-17-8-4-2-5-9-17)21(27)24-18(14-20(25)26)12-13-32(29,30)19-10-6-3-7-11-19/h2-13,16,18H,14-15H2,1H3,(H,23,28)(H,24,27)(H,25,26)/t16-,18+/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	3.43E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Lisbon Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 3 assessed as fluorescent 7-amido-4-methylcoumarin release				Eur J Med Chem 45: 3858-63 (2010) Article DOI: 10.1016/j.ejmech.2010.05.039 BindingDB Entry DOI: 10.7270/Q2X63N59
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50326103 ((S)-3-((S)-2-(benzyloxycarbonylamino)-3-methylbuta...) Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)C=CS(=O)(=O)c1ccccc1 |r,w:24.25| Show InChI InChI=1S/C24H28N2O7S/c1-17(2)22(26-24(30)33-16-18-9-5-3-6-10-18)23(29)25-19(15-21(27)28)13-14-34(31,32)20-11-7-4-8-12-20/h3-14,17,19,22H,15-16H2,1-2H3,(H,25,29)(H,26,30)(H,27,28)/t19-,22+/m1/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	3.88E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Lisbon Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 3 assessed as fluorescent 7-amido-4-methylcoumarin release				Eur J Med Chem 45: 3858-63 (2010) Article DOI: 10.1016/j.ejmech.2010.05.039 BindingDB Entry DOI: 10.7270/Q2X63N59
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50326099 ((S)-3-(benzyloxycarbonylamino)-5-(methylsulfonyl)p...) Show SMILES CS(=O)(=O)C=C[C@H](CC(O)=O)NC(=O)OCc1ccccc1 |r,w:4.3| Show InChI InChI=1S/C14H17NO6S/c1-22(19,20)8-7-12(9-13(16)17)15-14(18)21-10-11-5-3-2-4-6-11/h2-8,12H,9-10H2,1H3,(H,15,18)(H,16,17)/t12-/m1/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	4.35E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Lisbon Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 3 assessed as fluorescent 7-amido-4-methylcoumarin release				Eur J Med Chem 45: 3858-63 (2010) Article DOI: 10.1016/j.ejmech.2010.05.039 BindingDB Entry DOI: 10.7270/Q2X63N59
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50326098 ((S)-3-(benzyloxycarbonylamino)-5-(phenylsulfonyl)p...) Show SMILES OC(=O)C[C@H](NC(=O)OCc1ccccc1)C=CS(=O)(=O)c1ccccc1 |r,w:17.18| Show InChI InChI=1S/C19H19NO6S/c21-18(22)13-16(11-12-27(24,25)17-9-5-2-6-10-17)20-19(23)26-14-15-7-3-1-4-8-15/h1-12,16H,13-14H2,(H,20,23)(H,21,22)/t16-/m1/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	4.53E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Lisbon Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 3 assessed as fluorescent 7-amido-4-methylcoumarin release				Eur J Med Chem 45: 3858-63 (2010) Article DOI: 10.1016/j.ejmech.2010.05.039 BindingDB Entry DOI: 10.7270/Q2X63N59
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50326104 ((S)-3-((S)-2-(benzyloxycarbonylamino)propanamido)-...) Show SMILES C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)C=CS(C)(=O)=O |r,w:22.23| Show InChI InChI=1S/C17H22N2O7S/c1-12(18-17(23)26-11-13-6-4-3-5-7-13)16(22)19-14(10-15(20)21)8-9-27(2,24)25/h3-9,12,14H,10-11H2,1-2H3,(H,18,23)(H,19,22)(H,20,21)/t12-,14+/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	6.56E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Lisbon Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 3 assessed as fluorescent 7-amido-4-methylcoumarin release				Eur J Med Chem 45: 3858-63 (2010) Article DOI: 10.1016/j.ejmech.2010.05.039 BindingDB Entry DOI: 10.7270/Q2X63N59
					More data for this Ligand-Target Pair