BDBM50203363 (3S)-3-(2-(3-(3,5-dimethoxybenzylamino)-5-tert-butyl-2-oxopyrazin-1(2H)-yl)butanamido)-4-oxo-7-phenylheptanoic acid::CHEMBL246887

SMILES: CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n1cc(nc(NCc2cc(OC)cc(OC)c2)c1=O)C(C)(C)C

InChI Key: InChIKey=DWGRSJBIHVFBFL-QBHOUYDASA-N

Data: 4 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 4 hits for monomerid = 50203363   

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-7 (Homo sapiens (Human))	BDBM50203363 ((3S)-3-(2-(3-(3,5-dimethoxybenzylamino)-5-tert-but...) Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n1cc(nc(NCc2cc(OC)cc(OC)c2)c1=O)C(C)(C)C |w:2.1| Show InChI InChI=1S/C34H44N4O7/c1-7-27(32(42)36-26(19-30(40)41)28(39)15-11-14-22-12-9-8-10-13-22)38-21-29(34(2,3)4)37-31(33(38)43)35-20-23-16-24(44-5)18-25(17-23)45-6/h8-10,12-13,16-18,21,26-27H,7,11,14-15,19-20H2,1-6H3,(H,35,37)(H,36,42)(H,40,41)/t26-,27?/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	800	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 7				Bioorg Med Chem Lett 17: 1671-4 (2007) Article DOI: 10.1016/j.bmcl.2006.12.110 BindingDB Entry DOI: 10.7270/Q22R3RBJ
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50203363 ((3S)-3-(2-(3-(3,5-dimethoxybenzylamino)-5-tert-but...) Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n1cc(nc(NCc2cc(OC)cc(OC)c2)c1=O)C(C)(C)C |w:2.1| Show InChI InChI=1S/C34H44N4O7/c1-7-27(32(42)36-26(19-30(40)41)28(39)15-11-14-22-12-9-8-10-13-22)38-21-29(34(2,3)4)37-31(33(38)43)35-20-23-16-24(44-5)18-25(17-23)45-6/h8-10,12-13,16-18,21,26-27H,7,11,14-15,19-20H2,1-6H3,(H,35,37)(H,36,42)(H,40,41)/t26-,27?/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	320	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 1				Bioorg Med Chem Lett 17: 1671-4 (2007) Article DOI: 10.1016/j.bmcl.2006.12.110 BindingDB Entry DOI: 10.7270/Q22R3RBJ
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50203363 ((3S)-3-(2-(3-(3,5-dimethoxybenzylamino)-5-tert-but...) Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n1cc(nc(NCc2cc(OC)cc(OC)c2)c1=O)C(C)(C)C |w:2.1| Show InChI InChI=1S/C34H44N4O7/c1-7-27(32(42)36-26(19-30(40)41)28(39)15-11-14-22-12-9-8-10-13-22)38-21-29(34(2,3)4)37-31(33(38)43)35-20-23-16-24(44-5)18-25(17-23)45-6/h8-10,12-13,16-18,21,26-27H,7,11,14-15,19-20H2,1-6H3,(H,35,37)(H,36,42)(H,40,41)/t26-,27?/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	160	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 3				Bioorg Med Chem Lett 17: 1671-4 (2007) Article DOI: 10.1016/j.bmcl.2006.12.110 BindingDB Entry DOI: 10.7270/Q22R3RBJ
					More data for this Ligand-Target Pair
Caspase-8 (Homo sapiens (Human))	BDBM50203363 ((3S)-3-(2-(3-(3,5-dimethoxybenzylamino)-5-tert-but...) Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n1cc(nc(NCc2cc(OC)cc(OC)c2)c1=O)C(C)(C)C |w:2.1| Show InChI InChI=1S/C34H44N4O7/c1-7-27(32(42)36-26(19-30(40)41)28(39)15-11-14-22-12-9-8-10-13-22)38-21-29(34(2,3)4)37-31(33(38)43)35-20-23-16-24(44-5)18-25(17-23)45-6/h8-10,12-13,16-18,21,26-27H,7,11,14-15,19-20H2,1-6H3,(H,35,37)(H,36,42)(H,40,41)/t26-,27?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.05E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 8				Bioorg Med Chem Lett 17: 1671-4 (2007) Article DOI: 10.1016/j.bmcl.2006.12.110 BindingDB Entry DOI: 10.7270/Q22R3RBJ
					More data for this Ligand-Target Pair