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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 559.6
BDBM50374229

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
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


(Homo sapiens (Human))
BDBM50374229
PNG
(CHEMBL403850)
Show SMILES CCCOCCN1C[C@H](CC1=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CN1)OCc1ccccc1
Show InChI InChI=1S/C30H39F2N3O5/c1-2-9-39-10-8-35-18-22(14-28(35)36)30(38)34-27(13-21-11-23(31)15-24(32)12-21)29(37)26-16-25(17-33-26)40-19-20-6-4-3-5-7-20/h3-7,11-12,15,22,25-27,29,33,37H,2,8-10,13-14,16-19H2,1H3,(H,34,38)/t22-,25+,26+,27-,29+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 850n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 18: 418-22 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.053
BindingDB Entry DOI: 10.7270/Q2P84CRH
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50374229
PNG
(CHEMBL403850)
Show SMILES CCCOCCN1C[C@H](CC1=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CN1)OCc1ccccc1
Show InChI InChI=1S/C30H39F2N3O5/c1-2-9-39-10-8-35-18-22(14-28(35)36)30(38)34-27(13-21-11-23(31)15-24(32)12-21)29(37)26-16-25(17-33-26)40-19-20-6-4-3-5-7-20/h3-7,11-12,15,22,25-27,29,33,37H,2,8-10,13-14,16-19H2,1H3,(H,34,38)/t22-,25+,26+,27-,29+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.50E+3n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE2


Bioorg Med Chem Lett 18: 418-22 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.053
BindingDB Entry DOI: 10.7270/Q2P84CRH
More data for this
Ligand-Target Pair