BDBM16253 (3,5-dimethyl-1H-pyrazol-1-yl)methyl N-[(1R)-1-{[(1R,3S,4S)-3-hydroxy-1,6-dimethyl-1-{[(1S)-2-methyl-1-[(2-methylpropyl)carbamoyl]propyl]carbamoyl}heptan-4-yl]carbamoyl}-2-methanesulfonylethyl]carbamate::CHEMBL448008::N2-[(2R,4S,5S)-5-{[N-{[(3,5-dimethyl-1H-pyrazol-1-yl)methoxy]carbonyl}-3-(methylsulfonyl)-L-alanyl]amino}-4-hydroxy-2,7-dimethyloctanoyl]-N-(2-methylpropyl)-L-valinamide::pyrazole-bearing inhibitor 5
SMILES: CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CS(C)(=O)=O)NC(=O)OCn1nc(C)cc1C)C(C)C
InChI Key: InChIKey=OFAZWNGNAATRSH-LGAISLEBNA-N
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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Beta-secretase 1 (Homo sapiens (Human)) | BDBM16253![]() ((3,5-dimethyl-1H-pyrazol-1-yl)methyl N-[(1R)-1-{[(...) | PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | 0.300 | -13.5 | n/a | n/a | n/a | n/a | n/a | 4.5 | 37 |
Purdue University | Assay Description Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record... | J Am Chem Soc 128: 5310-1 (2006) Article DOI: 10.1021/ja058636j BindingDB Entry DOI: 10.7270/Q26W98BN | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
Beta-secretase 1 (Homo sapiens (Human)) | BDBM16253![]() ((3,5-dimethyl-1H-pyrazol-1-yl)methyl N-[(1R)-1-{[(...) | PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University Curated by ChEMBL | Assay Description Inhibition of recombinant memapsin 2 | J Med Chem 52: 2163-76 (2009) Article DOI: 10.1021/jm900064c BindingDB Entry DOI: 10.7270/Q2KS6RF1 | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
Beta-secretase 1 (Homo sapiens (Human)) | BDBM16253![]() ((3,5-dimethyl-1H-pyrazol-1-yl)methyl N-[(1R)-1-{[(...) | PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University Curated by ChEMBL | Assay Description Inhibition of recombinant BACE1 (unknown origin) | Bioorg Med Chem Lett 25: 668-72 (2015) Article DOI: 10.1016/j.bmcl.2014.11.087 BindingDB Entry DOI: 10.7270/Q2N58P0J | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
Cathepsin D (Homo sapiens (Human)) | BDBM16253![]() ((3,5-dimethyl-1H-pyrazol-1-yl)methyl N-[(1R)-1-{[(...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | 131 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University Curated by ChEMBL | Assay Description Inhibition of cathepsin D | J Med Chem 52: 2163-76 (2009) Article DOI: 10.1021/jm900064c BindingDB Entry DOI: 10.7270/Q2KS6RF1 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cathepsin D (Homo sapiens (Human)) | BDBM16253![]() ((3,5-dimethyl-1H-pyrazol-1-yl)methyl N-[(1R)-1-{[(...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | 131 | -9.76 | n/a | n/a | n/a | n/a | n/a | 4.5 | 37 |
Purdue University | Assay Description Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record... | J Am Chem Soc 128: 5310-1 (2006) Article DOI: 10.1021/ja058636j BindingDB Entry DOI: 10.7270/Q26W98BN | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Beta-secretase 2 (Homo sapiens (Human)) | BDBM16253![]() ((3,5-dimethyl-1H-pyrazol-1-yl)methyl N-[(1R)-1-{[(...) | PDB UniProtKB/SwissProt GoogleScholar | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | 356 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University Curated by ChEMBL | Assay Description Inhibition of memapsin 1 | J Med Chem 52: 2163-76 (2009) Article DOI: 10.1021/jm900064c BindingDB Entry DOI: 10.7270/Q2KS6RF1 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Beta-secretase 2 (Homo sapiens (Human)) | BDBM16253![]() ((3,5-dimethyl-1H-pyrazol-1-yl)methyl N-[(1R)-1-{[(...) | PDB UniProtKB/SwissProt GoogleScholar | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | 356 | -9.14 | n/a | n/a | n/a | n/a | n/a | 4.5 | 37 |
Purdue University | Assay Description Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record... | J Am Chem Soc 128: 5310-1 (2006) Article DOI: 10.1021/ja058636j BindingDB Entry DOI: 10.7270/Q26W98BN | |||||||||||
More data for this Ligand-Target Pair |