BDBM160802 US10167313, Compound 69::US9045524, 69

SMILES: CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(=O)(=O)c1ccccc1

InChI Key: InChIKey=XNKWERCTKCULEN-OPZJAVCUSA-N

Data: 6 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 160802   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Caspase-1 (Homo sapiens (Human))	BDBM160802 (US10167313, Compound 69 | US9045524, 69) Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(=O)(=O)c1ccccc1 |r| Show InChI InChI=1S/C36H40N4O11S/c1-23(2)31(34(46)37-26(20-29(41)42)18-19-52(49,50)27-16-10-5-11-17-27)39-35(47)32(25-14-8-4-9-15-25)40-33(45)28(21-30(43)44)38-36(48)51-22-24-12-6-3-7-13-24/h3-19,23,26,28,31-32H,20-22H2,1-2H3,(H,37,46)(H,38,48)(H,39,47)(H,40,45)(H,41,42)(H,43,44)/b19-18+/t26-,28+,31+,32+/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	>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
Caspase-5 (Homo sapiens (Human))	BDBM160802 (US10167313, Compound 69 | US9045524, 69) Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(=O)(=O)c1ccccc1 |r| Show InChI InChI=1S/C36H40N4O11S/c1-23(2)31(34(46)37-26(20-29(41)42)18-19-52(49,50)27-16-10-5-11-17-27)39-35(47)32(25-14-8-4-9-15-25)40-33(45)28(21-30(43)44)38-36(48)51-22-24-12-6-3-7-13-24/h3-19,23,26,28,31-32H,20-22H2,1-2H3,(H,37,46)(H,38,48)(H,39,47)(H,40,45)(H,41,42)(H,43,44)/b19-18+/t26-,28+,31+,32+/m1/s1	KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	>1.00E+4	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-3 (Homo sapiens (Human))	BDBM160802 (US10167313, Compound 69 | US9045524, 69) Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(=O)(=O)c1ccccc1 |r| Show InChI InChI=1S/C36H40N4O11S/c1-23(2)31(34(46)37-26(20-29(41)42)18-19-52(49,50)27-16-10-5-11-17-27)39-35(47)32(25-14-8-4-9-15-25)40-33(45)28(21-30(43)44)38-36(48)51-22-24-12-6-3-7-13-24/h3-19,23,26,28,31-32H,20-22H2,1-2H3,(H,37,46)(H,38,48)(H,39,47)(H,40,45)(H,41,42)(H,43,44)/b19-18+/t26-,28+,31+,32+/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	100	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))	BDBM160802 (US10167313, Compound 69 | US9045524, 69) Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(=O)(=O)c1ccccc1 |r| Show InChI InChI=1S/C36H40N4O11S/c1-23(2)31(34(46)37-26(20-29(41)42)18-19-52(49,50)27-16-10-5-11-17-27)39-35(47)32(25-14-8-4-9-15-25)40-33(45)28(21-30(43)44)38-36(48)51-22-24-12-6-3-7-13-24/h3-19,23,26,28,31-32H,20-22H2,1-2H3,(H,37,46)(H,38,48)(H,39,47)(H,40,45)(H,41,42)(H,43,44)/b19-18+/t26-,28+,31+,32+/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	>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
Caspase-3 (Homo sapiens (Human))	BDBM160802 (US10167313, Compound 69 | US9045524, 69) Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(=O)(=O)c1ccccc1 |r| Show InChI InChI=1S/C36H40N4O11S/c1-23(2)31(34(46)37-26(20-29(41)42)18-19-52(49,50)27-16-10-5-11-17-27)39-35(47)32(25-14-8-4-9-15-25)40-33(45)28(21-30(43)44)38-36(48)51-22-24-12-6-3-7-13-24/h3-19,23,26,28,31-32H,20-22H2,1-2H3,(H,37,46)(H,38,48)(H,39,47)(H,40,45)(H,41,42)(H,43,44)/b19-18+/t26-,28+,31+,32+/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	100	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-7 (Homo sapiens (Human))	BDBM160802 (US10167313, Compound 69 | US9045524, 69) Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(=O)(=O)c1ccccc1 |r| Show InChI InChI=1S/C36H40N4O11S/c1-23(2)31(34(46)37-26(20-29(41)42)18-19-52(49,50)27-16-10-5-11-17-27)39-35(47)32(25-14-8-4-9-15-25)40-33(45)28(21-30(43)44)38-36(48)51-22-24-12-6-3-7-13-24/h3-19,23,26,28,31-32H,20-22H2,1-2H3,(H,37,46)(H,38,48)(H,39,47)(H,40,45)(H,41,42)(H,43,44)/b19-18+/t26-,28+,31+,32+/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	1.80E+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