BindingDB PrimarySearch

BDBM29744 hydroxyethylene tripeptide inhibitor, 1

SMILES: CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)CCC(C)C

InChI Key: InChIKey=XTRMRNMVFXWTCC-MLNNCEHLSA-N

Data: 5 IC50

PDB links: 2 PDB IDs match this monomer. 1 PDB ID contains inhibitors having a similarity of 90% to this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 29744
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
beta-Secretase (BACE-1) (Homo sapiens (Human))	BDBM29744 (hydroxyethylene tripeptide inhibitor, 1) Show SMILES Show InChI	PDB MMDB KEGG B.MOAD DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	4.5	22
Novartis					Assay Description Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...				Bioorg Med Chem Lett 19: 1361-5 (2009) Article DOI: 10.1016/j.bmcl.2009.01.036 BindingDB Entry DOI: 10.7270/Q2JS9NS3
Novartis					More data for this Ligand-Target Pair				3D Structure (crystal)
Cathepsin D (Homo sapiens (Human))	BDBM29744 (hydroxyethylene tripeptide inhibitor, 1) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	370	n/a	n/a	n/a	n/a	3.1	22
Novartis					Assay Description Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...				Bioorg Med Chem Lett 19: 1361-5 (2009) Article DOI: 10.1016/j.bmcl.2009.01.036 BindingDB Entry DOI: 10.7270/Q2JS9NS3
Novartis					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM29744 (hydroxyethylene tripeptide inhibitor, 1) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	370	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of human cathepsin D				Bioorg Med Chem Lett 19: 1366-70 (2009) Article DOI: 10.1016/j.bmcl.2009.01.055 BindingDB Entry DOI: 10.7270/Q2SB45S3
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM29744 (hydroxyethylene tripeptide inhibitor, 1) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of BACE1 expressed in CHO cells expressing human recombinant APP assessed as amyloid beta40 aggregation				Bioorg Med Chem Lett 19: 1366-70 (2009) Article DOI: 10.1016/j.bmcl.2009.01.055 BindingDB Entry DOI: 10.7270/Q2SB45S3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM29744 (hydroxyethylene tripeptide inhibitor, 1) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 19: 1366-70 (2009) Article DOI: 10.1016/j.bmcl.2009.01.055 BindingDB Entry DOI: 10.7270/Q2SB45S3
					More data for this Ligand-Target Pair				3D Structure (crystal)