Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Caspase-3' and Ligand = 'BDBM160781'   

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))	BDBM160781 (US10167313, Compound 48 | US9045524, 48) Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2n1)NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C(/Cl)S(C)(=O)=O |r| Show InChI InChI=1S/C35H40ClN5O11S/c1-20(2)31(34(48)38-24(17-29(42)43)16-28(36)53(3,50)51)41-33(47)26(15-23-14-13-22-11-7-8-12-25(22)37-23)39-32(46)27(18-30(44)45)40-35(49)52-19-21-9-5-4-6-10-21/h4-14,16,20,24,26-27,31H,15,17-19H2,1-3H3,(H,38,48)(H,39,46)(H,40,49)(H,41,47)(H,42,43)(H,44,45)/b28-16+/t24-,26+,27+,31+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
NOVAGENESIS FOUNDATION US Patent					Assay Description To test the efficacy of caspase-3 inhibitors at the cellular level, the ability of selected compounds to inhibit the proteolytic cleavage of PARP (po...				US Patent US9045524 (2015) BindingDB Entry DOI: 10.7270/Q2GT5KX8
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM160781 (US10167313, Compound 48 | US9045524, 48) Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2n1)NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C(/Cl)S(C)(=O)=O |r| Show InChI InChI=1S/C35H40ClN5O11S/c1-20(2)31(34(48)38-24(17-29(42)43)16-28(36)53(3,50)51)41-33(47)26(15-23-14-13-22-11-7-8-12-25(22)37-23)39-32(46)27(18-30(44)45)40-35(49)52-19-21-9-5-4-6-10-21/h4-14,16,20,24,26-27,31H,15,17-19H2,1-3H3,(H,38,48)(H,39,46)(H,40,49)(H,41,47)(H,42,43)(H,44,45)/b28-16+/t24-,26+,27+,31+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Genesis Technologies Limited US Patent					Assay Description Selectivity of compound 55, compound 63, compound 48, compound 57, compound 88 toward caspase-1 (pro-inflammatory group), caspase-5 (group I), caspas...				US Patent US10167313 (2019) BindingDB Entry DOI: 10.7270/Q2Q81G59
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM160781 (US10167313, Compound 48 | US9045524, 48) Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2n1)NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C(/Cl)S(C)(=O)=O |r| Show InChI InChI=1S/C35H40ClN5O11S/c1-20(2)31(34(48)38-24(17-29(42)43)16-28(36)53(3,50)51)41-33(47)26(15-23-14-13-22-11-7-8-12-25(22)37-23)39-32(46)27(18-30(44)45)40-35(49)52-19-21-9-5-4-6-10-21/h4-14,16,20,24,26-27,31H,15,17-19H2,1-3H3,(H,38,48)(H,39,46)(H,40,49)(H,41,47)(H,42,43)(H,44,45)/b28-16+/t24-,26+,27+,31+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Genesis Technologies Limited US Patent					Assay Description Selectivity of compound 55, compound 63, compound 48, compound 57, compound 88 toward caspase-1 (pro-inflammatory group), caspase-5 (group I), caspas...				US Patent US10167313 (2019) BindingDB Entry DOI: 10.7270/Q2Q81G59
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM160781 (US10167313, Compound 48 | US9045524, 48) Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2n1)NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C(/Cl)S(C)(=O)=O |r| Show InChI InChI=1S/C35H40ClN5O11S/c1-20(2)31(34(48)38-24(17-29(42)43)16-28(36)53(3,50)51)41-33(47)26(15-23-14-13-22-11-7-8-12-25(22)37-23)39-32(46)27(18-30(44)45)40-35(49)52-19-21-9-5-4-6-10-21/h4-14,16,20,24,26-27,31H,15,17-19H2,1-3H3,(H,38,48)(H,39,46)(H,40,49)(H,41,47)(H,42,43)(H,44,45)/b28-16+/t24-,26+,27+,31+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/a
Genesis Technologies Limited US Patent					Assay Description Selectivity of compound 55, compound 63, compound 48, compound 57, compound 88 toward caspase-1 (pro-inflammatory group), caspase-5 (group I), caspas...				US Patent US10167313 (2019) BindingDB Entry DOI: 10.7270/Q2Q81G59
					More data for this Ligand-Target Pair