Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 907.1 BDBM50400209

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

Found 4 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
Beta-secretase 1 (Homo sapiens (Human))	BDBM50400209 (CHEMBL2181023) Show SMILES COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](N)C(C)C |r| Show InChI InChI=1S/C47H70N8O10/c1-28(2)24-34(42(59)50-30(5)44(61)54(7)37(26-32-18-13-10-14-19-32)45(62)55-23-15-20-36(55)47(64)65-8)51-40(58)27-38(56)33(25-31-16-11-9-12-17-31)52-43(60)35(21-22-39(48)57)53(6)46(63)41(49)29(3)4/h9-14,16-19,28-30,33-38,41,56H,15,20-27,49H2,1-8H3,(H2,48,57)(H,50,59)(H,51,58)(H,52,60)/t30-,33-,34-,35-,36-,37+,38-,41-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of BACE1 expressed in CHO 2B7 cells expressing wild type APP695 assessed as reduction in Abeta40/Abeta42 levels incubated for 16 hrs by sa...				J Med Chem 55: 10749-65 (2012) Article DOI: 10.1021/jm301630s BindingDB Entry DOI: 10.7270/Q2TH8NVB
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50400209 (CHEMBL2181023) Show SMILES COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](N)C(C)C |r| Show InChI InChI=1S/C47H70N8O10/c1-28(2)24-34(42(59)50-30(5)44(61)54(7)37(26-32-18-13-10-14-19-32)45(62)55-23-15-20-36(55)47(64)65-8)51-40(58)27-38(56)33(25-31-16-11-9-12-17-31)52-43(60)35(21-22-39(48)57)53(6)46(63)41(49)29(3)4/h9-14,16-19,28-30,33-38,41,56H,15,20-27,49H2,1-8H3,(H2,48,57)(H,50,59)(H,51,58)(H,52,60)/t30-,33-,34-,35-,36-,37+,38-,41-/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	17	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of cathepsin D by fluorescence assay				J Med Chem 55: 10749-65 (2012) Article DOI: 10.1021/jm301630s BindingDB Entry DOI: 10.7270/Q2TH8NVB
					More data for this Ligand-Target Pair
Cathepsin E (Homo sapiens (Human))	BDBM50400209 (CHEMBL2181023) Show SMILES COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](N)C(C)C |r| Show InChI InChI=1S/C47H70N8O10/c1-28(2)24-34(42(59)50-30(5)44(61)54(7)37(26-32-18-13-10-14-19-32)45(62)55-23-15-20-36(55)47(64)65-8)51-40(58)27-38(56)33(25-31-16-11-9-12-17-31)52-43(60)35(21-22-39(48)57)53(6)46(63)41(49)29(3)4/h9-14,16-19,28-30,33-38,41,56H,15,20-27,49H2,1-8H3,(H2,48,57)(H,50,59)(H,51,58)(H,52,60)/t30-,33-,34-,35-,36-,37+,38-,41-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	58	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of cathepsin E by fluorescence assay				J Med Chem 55: 10749-65 (2012) Article DOI: 10.1021/jm301630s BindingDB Entry DOI: 10.7270/Q2TH8NVB
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50400209 (CHEMBL2181023) Show SMILES COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](N)C(C)C |r| Show InChI InChI=1S/C47H70N8O10/c1-28(2)24-34(42(59)50-30(5)44(61)54(7)37(26-32-18-13-10-14-19-32)45(62)55-23-15-20-36(55)47(64)65-8)51-40(58)27-38(56)33(25-31-16-11-9-12-17-31)52-43(60)35(21-22-39(48)57)53(6)46(63)41(49)29(3)4/h9-14,16-19,28-30,33-38,41,56H,15,20-27,49H2,1-8H3,(H2,48,57)(H,50,59)(H,51,58)(H,52,60)/t30-,33-,34-,35-,36-,37+,38-,41-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	211	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of BACE1 by fluorescence assay				J Med Chem 55: 10749-65 (2012) Article DOI: 10.1021/jm301630s BindingDB Entry DOI: 10.7270/Q2TH8NVB
					More data for this Ligand-Target Pair