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PDB code 4ACU

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/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1

  (409/411 > 99%)
(Homo sapiens (Human))
BDBM50012627
PNG
(CHEMBL3260842)
Show SMILES COc1cccc(-c2cccc(c2)[C@]2(N=C(N)N3CC(F)(F)CN=C23)c2ccncc2)c1F
Show InChI InChI=1S/C24H20F3N5O/c1-33-19-7-3-6-18(20(19)25)15-4-2-5-17(12-15)24(16-8-10-29-11-9-16)21-30-13-23(26,27)14-32(21)22(28)31-24/h2-12H,13-14H2,1H3,(H2,28,31)/t24-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 20n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by fluorescence assay


Bioorg Med Chem Lett 24: 2033-45 (2014)

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

  (409/411 > 99%)
(Homo sapiens (Human))
BDBM50012627
PNG
(CHEMBL3260842)
Show SMILES COc1cccc(-c2cccc(c2)[C@]2(N=C(N)N3CC(F)(F)CN=C23)c2ccncc2)c1F
Show InChI InChI=1S/C24H20F3N5O/c1-33-19-7-3-6-18(20(19)25)15-4-2-5-17(12-15)24(16-8-10-29-11-9-16)21-30-13-23(26,27)14-32(21)22(28)31-24/h2-12H,13-14H2,1H3,(H2,28,31)/t24-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 31n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) by cell-based assay


Bioorg Med Chem Lett 24: 2033-45 (2014)

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