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PDB code 3IVH

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 4 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Beta-secretase 1

  (397/397 = 100%)
(Homo sapiens (Human))
BDBM50302841
PNG
(CHEMBL571860 | N-((2S,3R)-4-(1-(3-tert-butylphenyl...)
Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cccc(c1)C(C)(C)C
Show InChI InChI=1S/C28H38F2N2O2/c1-19(33)32-25(15-20-13-23(29)17-24(30)14-20)26(34)18-31-28(11-6-5-7-12-28)22-10-8-9-21(16-22)27(2,3)4/h8-10,13-14,16-17,25-26,31,34H,5-7,11-12,15,18H2,1-4H3,(H,32,33)/t25-,26+/m0/s1
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n/an/a 47n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 20: 6034-9 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1

  (397/397 = 100%)
(Homo sapiens (Human))
BDBM50302841
PNG
(CHEMBL571860 | N-((2S,3R)-4-(1-(3-tert-butylphenyl...)
Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cccc(c1)C(C)(C)C
Show InChI InChI=1S/C28H38F2N2O2/c1-19(33)32-25(15-20-13-23(29)17-24(30)14-20)26(34)18-31-28(11-6-5-7-12-28)22-10-8-9-21(16-22)27(2,3)4/h8-10,13-14,16-17,25-26,31,34H,5-7,11-12,15,18H2,1-4H3,(H,32,33)/t25-,26+/m0/s1
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n/an/a 47n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE-1 expressed in Escherichia coli after 3 hrs by fluorescence polarization assay


Bioorg Med Chem Lett 20: 4789-94 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1

  (397/397 = 100%)
(Homo sapiens (Human))
BDBM50302841
PNG
(CHEMBL571860 | N-((2S,3R)-4-(1-(3-tert-butylphenyl...)
Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cccc(c1)C(C)(C)C
Show InChI InChI=1S/C28H38F2N2O2/c1-19(33)32-25(15-20-13-23(29)17-24(30)14-20)26(34)18-31-28(11-6-5-7-12-28)22-10-8-9-21(16-22)27(2,3)4/h8-10,13-14,16-17,25-26,31,34H,5-7,11-12,15,18H2,1-4H3,(H,32,33)/t25-,26+/m0/s1
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n/an/a 47n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay


Bioorg Med Chem Lett 19: 6386-91 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1

  (397/397 = 100%)
(Homo sapiens (Human))
BDBM50302841
PNG
(CHEMBL571860 | N-((2S,3R)-4-(1-(3-tert-butylphenyl...)
Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cccc(c1)C(C)(C)C
Show InChI InChI=1S/C28H38F2N2O2/c1-19(33)32-25(15-20-13-23(29)17-24(30)14-20)26(34)18-31-28(11-6-5-7-12-28)22-10-8-9-21(16-22)27(2,3)4/h8-10,13-14,16-17,25-26,31,34H,5-7,11-12,15,18H2,1-4H3,(H,32,33)/t25-,26+/m0/s1
PDB
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KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
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CHEMBL
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PC cid
PC sid
PDB
UniChem

Patents


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PDB
Article
PubMed
n/an/a 47n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 purified from Escherichia coli


Bioorg Med Chem Lett 20: 6231-6 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output