BindingDB logo
myBDB logout

PDB code 3R2F

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

  (441/441 = 100%)
(Homo sapiens (Human))
BDBM50357731
PNG
(CHEMBL1915990)
Show SMILES CCCO[C@H]1CN[C@H](C1)[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)[C@H](CCc1ccccc1)N1CC[C@@](CC(C)C)(NC(C)=O)C1=O
Show InChI InChI=1S/C36H50F2N4O5/c1-5-15-47-29-20-30(39-22-29)33(44)31(18-26-16-27(37)19-28(38)17-26)40-34(45)32(12-11-25-9-7-6-8-10-25)42-14-13-36(35(42)46,21-23(2)3)41-24(4)43/h6-10,16-17,19,23,29-33,39,44H,5,11-15,18,20-22H2,1-4H3,(H,40,45)(H,41,43)/t29-,30-,31+,32+,33-,36+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Patents


Similars

PDB
Article
PubMed
n/an/a 1.40n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by HPLC method


Bioorg Med Chem Lett 21: 6916-24 (2011)

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

  (441/441 = 100%)
(Homo sapiens (Human))
BDBM50357731
PNG
(CHEMBL1915990)
Show SMILES CCCO[C@H]1CN[C@H](C1)[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)[C@H](CCc1ccccc1)N1CC[C@@](CC(C)C)(NC(C)=O)C1=O
Show InChI InChI=1S/C36H50F2N4O5/c1-5-15-47-29-20-30(39-22-29)33(44)31(18-26-16-27(37)19-28(38)17-26)40-34(45)32(12-11-25-9-7-6-8-10-25)42-14-13-36(35(42)46,21-23(2)3)41-24(4)43/h6-10,16-17,19,23,29-33,39,44H,5,11-15,18,20-22H2,1-4H3,(H,40,45)(H,41,43)/t29-,30-,31+,32+,33-,36+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Patents


Similars

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



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP


Bioorg Med Chem Lett 21: 6916-24 (2011)

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