Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 670.6 BDBM160792

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))	BDBM160792 (US10167313, Compound 59 | US9045524, 59) Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(C)(=O)=O |r| Show InChI InChI=1S/C28H38N4O13S/c1-16(2)24(27(41)29-18(13-22(35)36)11-12-46(3,43)44)32-25(39)19(9-10-21(33)34)30-26(40)20(14-23(37)38)31-28(42)45-15-17-7-5-4-6-8-17/h4-8,11-12,16,18-20,24H,9-10,13-15H2,1-3H3,(H,29,41)(H,30,40)(H,31,42)(H,32,39)(H,33,34)(H,35,36)(H,37,38)/b12-11+/t18-,19+,20+,24+/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	20	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))	BDBM160792 (US10167313, Compound 59 | US9045524, 59) Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(C)(=O)=O |r| Show InChI InChI=1S/C28H38N4O13S/c1-16(2)24(27(41)29-18(13-22(35)36)11-12-46(3,43)44)32-25(39)19(9-10-21(33)34)30-26(40)20(14-23(37)38)31-28(42)45-15-17-7-5-4-6-8-17/h4-8,11-12,16,18-20,24H,9-10,13-15H2,1-3H3,(H,29,41)(H,30,40)(H,31,42)(H,32,39)(H,33,34)(H,35,36)(H,37,38)/b12-11+/t18-,19+,20+,24+/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	20	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-7 (Homo sapiens (Human))	BDBM160792 (US10167313, Compound 59 | US9045524, 59) Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(C)(=O)=O |r| Show InChI InChI=1S/C28H38N4O13S/c1-16(2)24(27(41)29-18(13-22(35)36)11-12-46(3,43)44)32-25(39)19(9-10-21(33)34)30-26(40)20(14-23(37)38)31-28(42)45-15-17-7-5-4-6-8-17/h4-8,11-12,16,18-20,24H,9-10,13-15H2,1-3H3,(H,29,41)(H,30,40)(H,31,42)(H,32,39)(H,33,34)(H,35,36)(H,37,38)/b12-11+/t18-,19+,20+,24+/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	40	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))	BDBM160792 (US10167313, Compound 59 | US9045524, 59) Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(C)(=O)=O |r| Show InChI InChI=1S/C28H38N4O13S/c1-16(2)24(27(41)29-18(13-22(35)36)11-12-46(3,43)44)32-25(39)19(9-10-21(33)34)30-26(40)20(14-23(37)38)31-28(42)45-15-17-7-5-4-6-8-17/h4-8,11-12,16,18-20,24H,9-10,13-15H2,1-3H3,(H,29,41)(H,30,40)(H,31,42)(H,32,39)(H,33,34)(H,35,36)(H,37,38)/b12-11+/t18-,19+,20+,24+/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	40	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-9 (Homo sapiens (Human))	BDBM160792 (US10167313, Compound 59 | US9045524, 59) Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(C)(=O)=O |r| Show InChI InChI=1S/C28H38N4O13S/c1-16(2)24(27(41)29-18(13-22(35)36)11-12-46(3,43)44)32-25(39)19(9-10-21(33)34)30-26(40)20(14-23(37)38)31-28(42)45-15-17-7-5-4-6-8-17/h4-8,11-12,16,18-20,24H,9-10,13-15H2,1-3H3,(H,29,41)(H,30,40)(H,31,42)(H,32,39)(H,33,34)(H,35,36)(H,37,38)/b12-11+/t18-,19+,20+,24+/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	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))	BDBM160792 (US10167313, Compound 59 | US9045524, 59) Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(C)(=O)=O |r| Show InChI InChI=1S/C28H38N4O13S/c1-16(2)24(27(41)29-18(13-22(35)36)11-12-46(3,43)44)32-25(39)19(9-10-21(33)34)30-26(40)20(14-23(37)38)31-28(42)45-15-17-7-5-4-6-8-17/h4-8,11-12,16,18-20,24H,9-10,13-15H2,1-3H3,(H,29,41)(H,30,40)(H,31,42)(H,32,39)(H,33,34)(H,35,36)(H,37,38)/b12-11+/t18-,19+,20+,24+/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	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))	BDBM160792 (US10167313, Compound 59 | US9045524, 59) Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(C)(=O)=O |r| Show InChI InChI=1S/C28H38N4O13S/c1-16(2)24(27(41)29-18(13-22(35)36)11-12-46(3,43)44)32-25(39)19(9-10-21(33)34)30-26(40)20(14-23(37)38)31-28(42)45-15-17-7-5-4-6-8-17/h4-8,11-12,16,18-20,24H,9-10,13-15H2,1-3H3,(H,29,41)(H,30,40)(H,31,42)(H,32,39)(H,33,34)(H,35,36)(H,37,38)/b12-11+/t18-,19+,20+,24+/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	1.40E+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-1 (Homo sapiens (Human))	BDBM160792 (US10167313, Compound 59 | US9045524, 59) Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(C)(=O)=O |r| Show InChI InChI=1S/C28H38N4O13S/c1-16(2)24(27(41)29-18(13-22(35)36)11-12-46(3,43)44)32-25(39)19(9-10-21(33)34)30-26(40)20(14-23(37)38)31-28(42)45-15-17-7-5-4-6-8-17/h4-8,11-12,16,18-20,24H,9-10,13-15H2,1-3H3,(H,29,41)(H,30,40)(H,31,42)(H,32,39)(H,33,34)(H,35,36)(H,37,38)/b12-11+/t18-,19+,20+,24+/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	1.40E+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-5 (Homo sapiens (Human))	BDBM160792 (US10167313, Compound 59 | US9045524, 59) Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(C)(=O)=O |r| Show InChI InChI=1S/C28H38N4O13S/c1-16(2)24(27(41)29-18(13-22(35)36)11-12-46(3,43)44)32-25(39)19(9-10-21(33)34)30-26(40)20(14-23(37)38)31-28(42)45-15-17-7-5-4-6-8-17/h4-8,11-12,16,18-20,24H,9-10,13-15H2,1-3H3,(H,29,41)(H,30,40)(H,31,42)(H,32,39)(H,33,34)(H,35,36)(H,37,38)/b12-11+/t18-,19+,20+,24+/m1/s1	KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	>3.33E+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))	BDBM160792 (US10167313, Compound 59 | US9045524, 59) Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(C)(=O)=O |r| Show InChI InChI=1S/C28H38N4O13S/c1-16(2)24(27(41)29-18(13-22(35)36)11-12-46(3,43)44)32-25(39)19(9-10-21(33)34)30-26(40)20(14-23(37)38)31-28(42)45-15-17-7-5-4-6-8-17/h4-8,11-12,16,18-20,24H,9-10,13-15H2,1-3H3,(H,29,41)(H,30,40)(H,31,42)(H,32,39)(H,33,34)(H,35,36)(H,37,38)/b12-11+/t18-,19+,20+,24+/m1/s1	KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	>3.33E+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