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PDB code 5YGY

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 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
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1

  (412/412 = 100%)
(Homo sapiens (Human))
BDBM50457586
PNG
(CHEMBL4213486)
Show SMILES C[C@]1(C=C(CF)OC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H15F2N5O2/c1-19(7-13(8-20)28-18(23)26-19)14-6-12(3-4-15(14)21)25-17(27)16-5-2-11(9-22)10-24-16/h2-7,10H,8H2,1H3,(H2,23,26)(H,25,27)/t19-/m0/s1
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PC cid
PC sid
PDB
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Article
PubMed
n/an/a 3.60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SH-SY5Y cells transfected with human wild type beta-APP assessed as reduction in amyloid beta (1 to 40) levels after 24 ...


J Med Chem 61: 5122-5137 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00002
BindingDB Entry DOI: 10.7270/Q27W6FSQ
More data for this
Ligand-Target Pair
Beta-secretase 1

  (412/412 = 100%)
(Homo sapiens (Human))
BDBM50457586
PNG
(CHEMBL4213486)
Show SMILES C[C@]1(C=C(CF)OC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H15F2N5O2/c1-19(7-13(8-20)28-18(23)26-19)14-6-12(3-4-15(14)21)25-17(27)16-5-2-11(9-22)10-24-16/h2-7,10H,8H2,1H3,(H2,23,26)(H,25,27)/t19-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 59n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 (43 to 545 residues) expressed in Escherichia coli BL21(DE3) using APP Swedish Lys-Met/Asn-Leu mutant as substr...


J Med Chem 61: 5122-5137 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00002
BindingDB Entry DOI: 10.7270/Q27W6FSQ
More data for this
Ligand-Target Pair

Search BindingMOAD for More Affinity Data:

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