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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Beta-secretase 1' and Ligand = 'BDBM50231941'   
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))
BDBM50231941
PNG
(CHEMBL253103 | N1-((2S,3R)-3-hydroxy-4-(isopropyla...)
Show SMILES CC(C)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O
Show InChI InChI=1S/C31H40N4O5S/c1-21(2)32-20-29(36)28(16-23-12-8-6-9-13-23)34-31(38)26-17-25(18-27(19-26)35(4)41(5,39)40)30(37)33-22(3)24-14-10-7-11-15-24/h6-15,17-19,21-22,28-29,32,36H,16,20H2,1-5H3,(H,33,37)(H,34,38)/t22-,28+,29-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
425n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant memapsin 2


Bioorg Med Chem Lett 18: 1031-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.028
BindingDB Entry DOI: 10.7270/Q2513XZC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231941
PNG
(CHEMBL253103 | N1-((2S,3R)-3-hydroxy-4-(isopropyla...)
Show SMILES CC(C)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O
Show InChI InChI=1S/C31H40N4O5S/c1-21(2)32-20-29(36)28(16-23-12-8-6-9-13-23)34-31(38)26-17-25(18-27(19-26)35(4)41(5,39)40)30(37)33-22(3)24-14-10-7-11-15-24/h6-15,17-19,21-22,28-29,32,36H,16,20H2,1-5H3,(H,33,37)(H,34,38)/t22-,28+,29-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 1.10E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of memapsin 2 expressed in CHO cells


Bioorg Med Chem Lett 18: 1031-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.028
BindingDB Entry DOI: 10.7270/Q2513XZC
More data for this
Ligand-Target Pair