Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 718.7 BDBM160813

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

Found 10 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))	BDBM160813 (US10167313, Compound 82 | US9045524, 82) Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(C)(=O)=O |r| Show InChI InChI=1S/C33H42N4O12S/c1-20(2)29(32(45)34-23(18-28(41)42)15-16-50(3,47)48)37-30(43)25(13-14-27(39)40)35-31(44)26(17-21-9-11-24(38)12-10-21)36-33(46)49-19-22-7-5-4-6-8-22/h4-12,15-16,20,23,25-26,29,38H,13-14,17-19H2,1-3H3,(H,34,45)(H,35,44)(H,36,46)(H,37,43)(H,39,40)(H,41,42)/b16-15+/t23-,25+,26+,29+/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	300	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))	BDBM160813 (US10167313, Compound 82 | US9045524, 82) Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(C)(=O)=O |r| Show InChI InChI=1S/C33H42N4O12S/c1-20(2)29(32(45)34-23(18-28(41)42)15-16-50(3,47)48)37-30(43)25(13-14-27(39)40)35-31(44)26(17-21-9-11-24(38)12-10-21)36-33(46)49-19-22-7-5-4-6-8-22/h4-12,15-16,20,23,25-26,29,38H,13-14,17-19H2,1-3H3,(H,34,45)(H,35,44)(H,36,46)(H,37,43)(H,39,40)(H,41,42)/b16-15+/t23-,25+,26+,29+/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	300	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-1 (Homo sapiens (Human))	BDBM160813 (US10167313, Compound 82 | US9045524, 82) Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(C)(=O)=O |r| Show InChI InChI=1S/C33H42N4O12S/c1-20(2)29(32(45)34-23(18-28(41)42)15-16-50(3,47)48)37-30(43)25(13-14-27(39)40)35-31(44)26(17-21-9-11-24(38)12-10-21)36-33(46)49-19-22-7-5-4-6-8-22/h4-12,15-16,20,23,25-26,29,38H,13-14,17-19H2,1-3H3,(H,34,45)(H,35,44)(H,36,46)(H,37,43)(H,39,40)(H,41,42)/b16-15+/t23-,25+,26+,29+/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	500	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-1 (Homo sapiens (Human))	BDBM160813 (US10167313, Compound 82 | US9045524, 82) Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(C)(=O)=O |r| Show InChI InChI=1S/C33H42N4O12S/c1-20(2)29(32(45)34-23(18-28(41)42)15-16-50(3,47)48)37-30(43)25(13-14-27(39)40)35-31(44)26(17-21-9-11-24(38)12-10-21)36-33(46)49-19-22-7-5-4-6-8-22/h4-12,15-16,20,23,25-26,29,38H,13-14,17-19H2,1-3H3,(H,34,45)(H,35,44)(H,36,46)(H,37,43)(H,39,40)(H,41,42)/b16-15+/t23-,25+,26+,29+/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	500	n/a	n/a	n/a	n/a	n/a	37
NOVAGENESIS FOUNDATION 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 US9045524 (2015) BindingDB Entry DOI: 10.7270/Q2GT5KX8
					More data for this Ligand-Target Pair
Caspase-9 (Homo sapiens (Human))	BDBM160813 (US10167313, Compound 82 | US9045524, 82) Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(C)(=O)=O |r| Show InChI InChI=1S/C33H42N4O12S/c1-20(2)29(32(45)34-23(18-28(41)42)15-16-50(3,47)48)37-30(43)25(13-14-27(39)40)35-31(44)26(17-21-9-11-24(38)12-10-21)36-33(46)49-19-22-7-5-4-6-8-22/h4-12,15-16,20,23,25-26,29,38H,13-14,17-19H2,1-3H3,(H,34,45)(H,35,44)(H,36,46)(H,37,43)(H,39,40)(H,41,42)/b16-15+/t23-,25+,26+,29+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a	37
NOVAGENESIS FOUNDATION 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 US9045524 (2015) BindingDB Entry DOI: 10.7270/Q2GT5KX8
					More data for this Ligand-Target Pair
Caspase-9 (Homo sapiens (Human))	BDBM160813 (US10167313, Compound 82 | US9045524, 82) Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(C)(=O)=O |r| Show InChI InChI=1S/C33H42N4O12S/c1-20(2)29(32(45)34-23(18-28(41)42)15-16-50(3,47)48)37-30(43)25(13-14-27(39)40)35-31(44)26(17-21-9-11-24(38)12-10-21)36-33(46)49-19-22-7-5-4-6-8-22/h4-12,15-16,20,23,25-26,29,38H,13-14,17-19H2,1-3H3,(H,34,45)(H,35,44)(H,36,46)(H,37,43)(H,39,40)(H,41,42)/b16-15+/t23-,25+,26+,29+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.60E+3	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-5 (Homo sapiens (Human))	BDBM160813 (US10167313, Compound 82 | US9045524, 82) Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(C)(=O)=O |r| Show InChI InChI=1S/C33H42N4O12S/c1-20(2)29(32(45)34-23(18-28(41)42)15-16-50(3,47)48)37-30(43)25(13-14-27(39)40)35-31(44)26(17-21-9-11-24(38)12-10-21)36-33(46)49-19-22-7-5-4-6-8-22/h4-12,15-16,20,23,25-26,29,38H,13-14,17-19H2,1-3H3,(H,34,45)(H,35,44)(H,36,46)(H,37,43)(H,39,40)(H,41,42)/b16-15+/t23-,25+,26+,29+/m1/s1	KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	>3.00E+3	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-5 (Homo sapiens (Human))	BDBM160813 (US10167313, Compound 82 | US9045524, 82) Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(C)(=O)=O |r| Show InChI InChI=1S/C33H42N4O12S/c1-20(2)29(32(45)34-23(18-28(41)42)15-16-50(3,47)48)37-30(43)25(13-14-27(39)40)35-31(44)26(17-21-9-11-24(38)12-10-21)36-33(46)49-19-22-7-5-4-6-8-22/h4-12,15-16,20,23,25-26,29,38H,13-14,17-19H2,1-3H3,(H,34,45)(H,35,44)(H,36,46)(H,37,43)(H,39,40)(H,41,42)/b16-15+/t23-,25+,26+,29+/m1/s1	KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	>3.00E+3	n/a	n/a	n/a	n/a	n/a	37
NOVAGENESIS FOUNDATION 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 US9045524 (2015) BindingDB Entry DOI: 10.7270/Q2GT5KX8
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM160813 (US10167313, Compound 82 | US9045524, 82) Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(C)(=O)=O |r| Show InChI InChI=1S/C33H42N4O12S/c1-20(2)29(32(45)34-23(18-28(41)42)15-16-50(3,47)48)37-30(43)25(13-14-27(39)40)35-31(44)26(17-21-9-11-24(38)12-10-21)36-33(46)49-19-22-7-5-4-6-8-22/h4-12,15-16,20,23,25-26,29,38H,13-14,17-19H2,1-3H3,(H,34,45)(H,35,44)(H,36,46)(H,37,43)(H,39,40)(H,41,42)/b16-15+/t23-,25+,26+,29+/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	>5.00E+3	n/a	n/a	n/a	n/a	n/a	37
NOVAGENESIS FOUNDATION 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 US9045524 (2015) BindingDB Entry DOI: 10.7270/Q2GT5KX8
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM160813 (US10167313, Compound 82 | US9045524, 82) Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(C)(=O)=O |r| Show InChI InChI=1S/C33H42N4O12S/c1-20(2)29(32(45)34-23(18-28(41)42)15-16-50(3,47)48)37-30(43)25(13-14-27(39)40)35-31(44)26(17-21-9-11-24(38)12-10-21)36-33(46)49-19-22-7-5-4-6-8-22/h4-12,15-16,20,23,25-26,29,38H,13-14,17-19H2,1-3H3,(H,34,45)(H,35,44)(H,36,46)(H,37,43)(H,39,40)(H,41,42)/b16-15+/t23-,25+,26+,29+/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	>5.00E+3	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