BindingDB BDBM16047 (4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)-4-amino-4-formamidobutanoic acid]-3-methylbutanamido]butanediamido]-4-hydroxy-2,7-dimethyloctanamido]propanamido]-4-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}butanoic acid::CHEMBL78946::EVNXXAEF::N-{(2R,4S,5S)-5-[(L-alpha-glutamyl-L-valyl-L-asparaginyl)amino]-4-hydroxy-2,7-dimethyloctanoyl}-L-alanyl-L-alpha-glutamyl-L-phenylalanine::OM99-2

BDBM16047 (4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)-4-amino-4-formamidobutanoic acid]-3-methylbutanamido]butanediamido]-4-hydroxy-2,7-dimethyloctanamido]propanamido]-4-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}butanoic acid::CHEMBL78946::EVNXXAEF::N-{(2R,4S,5S)-5-[(L-alpha-glutamyl-L-valyl-L-asparaginyl)amino]-4-hydroxy-2,7-dimethyloctanoyl}-L-alanyl-L-alpha-glutamyl-L-phenylalanine::OM99-2

SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O

InChI Key InChIKey=NIOCOJFPGCXNKL-ZKZXETMPSA-N

Data 16 KI 18 IC50 1 Kd

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 16 hits for monomerid = 16047

Beta-secretase 1(Homo sapiens (Human))
Instituto De Biologia Experimental E Tecnol£Gica

Curated by ChEMBL

PNG

BDBM16047((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)

Ki: 1.40nMAssay Description:Inhibition of active BACE1 (unknown origin)More data for this Ligand-Target Pair

PDB MMDB Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar

Purchase CHEMBL MMDB PC cid PC sid PDB Patents Similars

Details Article PubMed MMDB
PDB

3D Structure (crystal)

Beta-secretase 1(Homo sapiens (Human))
Instituto De Biologia Experimental E Tecnol£Gica

Curated by ChEMBL

PNG

BDBM16047((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)

Ki: 1.60nMAssay Description:Binding affinity for human brain memapsin 2 beta-Secretase (BACE)More data for this Ligand-Target Pair

PDB MMDB Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar

Purchase CHEMBL MMDB PC cid PC sid PDB Patents Similars

Details Article PubMed MMDB
PDB

3D Structure (crystal)

Beta-secretase 1(Homo sapiens (Human))
Instituto De Biologia Experimental E Tecnol£Gica

Curated by ChEMBL

PNG

BDBM16047((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)

Ki: 1.60nM ΔG°: -12.5kcal/molepH: 4.5 T: 2°CAssay Description:Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...More data for this Ligand-Target Pair

PDB MMDB Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar

Purchase CHEMBL MMDB PC cid PC sid PDB Patents Similars

Details Article PubMed MMDB
PDB

3D Structure (crystal)

Beta-secretase 1(Homo sapiens (Human))
Instituto De Biologia Experimental E Tecnol£Gica

Curated by ChEMBL

PNG

BDBM16047((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)

Ki: 1.60nMAssay Description:Inhibition of human recombinant BACE1 ectodomain (1 to 460 amino acids) assessed as inhibition of proteolytic cleavage of Rhodamine-EVNLDAEFK-Quenche...More data for this Ligand-Target Pair

PDB MMDB Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar

Purchase CHEMBL MMDB PC cid PC sid PDB Patents Similars

Details Article PubMed MMDB
PDB

3D Structure (crystal)

Beta-secretase 1(Homo sapiens (Human))
Instituto De Biologia Experimental E Tecnol£Gica

Curated by ChEMBL

PNG

BDBM16047((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)

Ki: 1.60nMAssay Description:Inhibition of human beta-secretaseMore data for this Ligand-Target Pair

PDB MMDB Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar

Purchase CHEMBL MMDB PC cid PC sid PDB Patents Similars

Details Article PubMed MMDB
PDB

3D Structure (crystal)

Beta-secretase 1(Homo sapiens (Human))
Instituto De Biologia Experimental E Tecnol£Gica

Curated by ChEMBL

PNG

BDBM16047((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)

Ki: 1.60nMAssay Description:Inhibition of human BACE1More data for this Ligand-Target Pair

PDB MMDB Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar

Purchase CHEMBL MMDB PC cid PC sid PDB Patents Similars

Details Article PubMed MMDB
PDB

3D Structure (crystal)

Beta-secretase 1(Homo sapiens (Human))
Instituto De Biologia Experimental E Tecnol£Gica

Curated by ChEMBL

PNG

BDBM16047((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)

Ki: 1.60nMAssay Description:Binding affinity against Beta-secretaseMore data for this Ligand-Target Pair

PDB MMDB Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar

Purchase CHEMBL MMDB PC cid PC sid PDB Patents Similars

Details Article PubMed MMDB
PDB

3D Structure (crystal)

Beta-secretase 1(Homo sapiens (Human))
Instituto De Biologia Experimental E Tecnol£Gica

Curated by ChEMBL

PNG

BDBM16047((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)

Ki: 1.60nMAssay Description:Binding affinity to recombinant memapsin 2More data for this Ligand-Target Pair

PDB MMDB Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar

Purchase CHEMBL MMDB PC cid PC sid PDB Patents Similars

Details Article PubMed MMDB
PDB

3D Structure (crystal)

Beta-secretase 1(Homo sapiens (Human))
Instituto De Biologia Experimental E Tecnol£Gica

Curated by ChEMBL

PNG

BDBM16047((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)

Ki: 1.60nMAssay Description:Inhibition of human recombinant BACE1 by FRET assayMore data for this Ligand-Target Pair

PDB MMDB Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar

Purchase CHEMBL MMDB PC cid PC sid PDB Patents Similars

Details Article PubMed MMDB
PDB

3D Structure (crystal)

Beta-secretase 1(Homo sapiens (Human))
Instituto De Biologia Experimental E Tecnol£Gica

Curated by ChEMBL

PNG

BDBM16047((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)

Ki: 1.60nMAssay Description:Inhibition of BACE1More data for this Ligand-Target Pair

PDB MMDB Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar

Purchase CHEMBL MMDB PC cid PC sid PDB Patents Similars

Details Article PubMed MMDB
PDB

3D Structure (crystal)

Beta-secretase 1(Homo sapiens (Human))
Instituto De Biologia Experimental E Tecnol£Gica

Curated by ChEMBL

PNG

BDBM16047((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)

Ki: 1.60nMAssay Description:Inhibition of recombinant beta-secretase 1More data for this Ligand-Target Pair

PDB MMDB Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar

Purchase CHEMBL MMDB PC cid PC sid PDB Patents Similars

Details Article PubMed MMDB
PDB

3D Structure (crystal)

Beta-secretase 1(Homo sapiens (Human))
Instituto De Biologia Experimental E Tecnol£Gica

Curated by ChEMBL

PNG

BDBM16047((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)

Ki: 1.60nM ΔG°: -12.5kcal/molepH: 4.5 T: 2°CAssay Description:Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...More data for this Ligand-Target Pair

PDB MMDB Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar

Purchase CHEMBL MMDB PC cid PC sid PDB Patents Similars

Details Article PubMed MMDB
PDB

3D Structure (crystal)

Beta-secretase 1(Homo sapiens (Human))
Instituto De Biologia Experimental E Tecnol£Gica

Curated by ChEMBL

PNG

BDBM16047((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)

Ki: 1.60nMAssay Description:Inhibition of recombinant memapsin 2More data for this Ligand-Target Pair

PDB MMDB Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar

Purchase CHEMBL MMDB PC cid PC sid PDB Patents Similars

Details Article PubMed MMDB
PDB

3D Structure (crystal)

Beta-secretase 1(Homo sapiens (Human))
Instituto De Biologia Experimental E Tecnol£Gica

Curated by ChEMBL

PNG

BDBM16047((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)

Ki: 1.60nMAssay Description:Inhibition of BACE1More data for this Ligand-Target Pair

PDB MMDB Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar

Purchase CHEMBL MMDB PC cid PC sid PDB Patents Similars

Details Article PubMed MMDB
PDB

3D Structure (crystal)

Beta-secretase 1(Homo sapiens (Human))
Instituto De Biologia Experimental E Tecnol£Gica

Curated by ChEMBL

PNG

BDBM16047((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)

Ki: 9.80nMAssay Description:Inhibition of pro-BACE1 (unknown origin)More data for this Ligand-Target Pair

PDB MMDB Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar

Purchase CHEMBL MMDB PC cid PC sid PDB Patents Similars

Details Article PubMed MMDB
PDB

3D Structure (crystal)

Beta-secretase 1(Homo sapiens (Human))
Instituto De Biologia Experimental E Tecnol£Gica

Curated by ChEMBL

PNG

BDBM16047((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)

Ki: 1.60E+3nMAssay Description:In vitro inhibition of Beta-secretase-1 in HEK293 (Human Embryonic Kidney) cell line.More data for this Ligand-Target Pair

PDB MMDB Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar

Purchase CHEMBL MMDB PC cid PC sid PDB Patents Similars

Details Article PubMed MMDB
PDB

3D Structure (crystal)

Filter my 35 hits

Targets 3▿
- Beta-secretase 1 33
- Cathepsin D 1
- Beta-secretase 1 [1-453] 1
Publications 33▿
- J Med Chem 48: 5175-90 (2005) 2
- J Med Chem 58: 5408-18 (2015) 2
- J Med Chem 44: 2865-8 (2001) 1
- Bioorg Med Chem Lett 22: 5460-5 (2012) 1
- Bioorg Med Chem 18: 5610-5 (2010) 1
- J Med Chem 46: 4625-30 (2003) 1
- J Med Chem 54: 3081-5 (2011) 1
- J Med Chem 50: 5903-11 (2007) 1
- J Med Chem 55: 3364-86 (2012) 1
- Bioorg Med Chem 21: 2396-412 (2013) 1
- Bioorg Med Chem Lett 21: 6909-15 (2011) 1
- J Am Chem Soc 128: 5310-1 (2006) 1
- Bioorg Med Chem Lett 19: 6770-4 (2009) 1
- J Med Chem 53: 1146-58 (2010) 1
- J Med Chem 56: 4156-80 (2013) 1
- J Med Chem 52: 6484-8 (2009) 1
- Bioorg Med Chem 17: 1600-13 (2009) 1
- J Med Chem 52: 6314-23 (2009) 1
- Eur J Med Chem 138: 729-737 (2017) 1
- Bioorg Med Chem Lett 13: 4335-9 (2003) 1
- Bioorg Med Chem Lett 14: 4843-6 (2004) 1
- J Med Chem 55: 9195-207 (2012) 1
- Bioorg Med Chem 27: 2914-2922 (2019) 1
- Bioorg Chem 67: 84-94 (2016) 1
- Bioorg Med Chem Lett 14: 239-43 (2003) 1
- J Med Chem 46: 2074-82 (2003) 1
- Eur J Med Chem 155: 49-60 (2018) 1
- Eur J Med Chem 141: 690-702 (2017) 1
- J Med Chem 52: 2163-76 (2009) 1
- Bioorg Med Chem 25: 3980-3988 (2017) 1
- Eur J Med Chem 159: 104-125 (2018) 1
- Bioorg Med Chem Lett 18: 1304-7 (2008) 1
- Bioorg Med Chem Lett 18: 1031-6 (2008) 1
Institutions 23▿
- Purdue University 5
- Tehran University Of Medical Sciences 4
- Eli Lilly 2
- Universite De Montreal At Succursale Centre-Ville 2
- Wyeth Research 2
- Instituto De Biologia Experimental E Tecnol£Gica 2
- Johnson & Johnson Pharmaceutical Research And Development 2
- Universidad De Santiago De Compostela 1
- Novartis Pharma 1
- Astrazeneca R&D 1
- Chinese Academy Of Sciences 1
- University Of Leeds 1
- Elan Pharmaceuticals 1
- University Of Sharjah 1
- University Of Tehran 1
- University Of Zanjan 1
- University Of Illinois At Chicago 1
- Bristol-Myers Squibb Research And Development 1
- F. Hoffmann-La Roche 1
- Vitae Pharmaceuticals 1
- Shiraz University Of Medical Sciences 1
- Universit£ 1
- Zhejiang University 1
Affinity: 0.60 to 3.0E+4 nM▿
- Ki 16
- IC50 18
- Kd 1
- Affinity ≤ nM
Xtal structures: 1
Docked structures: 0
Catalog Cmpds: 1