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PDB code 4RCE

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

  (409/411 > 99%)
(Homo sapiens (Human))
BDBM50031612
PNG
(CHEMBL3354688)
Show SMILES CC(C)(C)COc1ccc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cncnc1
Show InChI InChI=1S/C24H24N4O3/c1-23(2,3)12-29-17-5-7-21-19(9-17)24(13-30-22(25)28-24)18-8-15(4-6-20(18)31-21)16-10-26-14-27-11-16/h4-11,14H,12-13H2,1-3H3,(H2,25,28)/t24-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 2n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) assessed as enhancement of fluorescence intensity


J Med Chem 57: 9796-810 (2014)


Article DOI: 10.1021/jm501266w
BindingDB Entry DOI: 10.7270/Q28S4RHC
More data for this
Ligand-Target Pair
Beta-secretase 1

  (409/411 > 99%)
(Homo sapiens (Human))
BDBM50031612
PNG
(CHEMBL3354688)
Show SMILES CC(C)(C)COc1ccc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cncnc1
Show InChI InChI=1S/C24H24N4O3/c1-23(2,3)12-29-17-5-7-21-19(9-17)24(13-30-22(25)28-24)18-8-15(4-6-20(18)31-21)16-10-26-14-27-11-16/h4-11,14H,12-13H2,1-3H3,(H2,25,28)/t24-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 2.20n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) incubated for 60 mins prior to substrate addition measured after 60 mins by fluorescence assay


J Med Chem 57: 9811-31 (2014)


Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW
More data for this
Ligand-Target Pair
Beta-secretase 1

  (409/411 > 99%)
(Homo sapiens (Human))
BDBM50031612
PNG
(CHEMBL3354688)
Show SMILES CC(C)(C)COc1ccc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cncnc1
Show InChI InChI=1S/C24H24N4O3/c1-23(2,3)12-29-17-5-7-21-19(9-17)24(13-30-22(25)28-24)18-8-15(4-6-20(18)31-21)16-10-26-14-27-11-16/h4-11,14H,12-13H2,1-3H3,(H2,25,28)/t24-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 25n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells assessed as Abeta40 level after overnight incubation by sandwich ELISA


J Med Chem 57: 9811-31 (2014)


Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW
More data for this
Ligand-Target Pair
Beta-secretase 1

  (409/411 > 99%)
(Homo sapiens (Human))
BDBM50031612
PNG
(CHEMBL3354688)
Show SMILES CC(C)(C)COc1ccc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cncnc1
Show InChI InChI=1S/C24H24N4O3/c1-23(2,3)12-29-17-5-7-21-19(9-17)24(13-30-22(25)28-24)18-8-15(4-6-20(18)31-21)16-10-26-14-27-11-16/h4-11,14H,12-13H2,1-3H3,(H2,25,28)/t24-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 25n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA


J Med Chem 57: 9796-810 (2014)


Article DOI: 10.1021/jm501266w
BindingDB Entry DOI: 10.7270/Q28S4RHC
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