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PDB code 3SKG

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))
BDBM50357728
PNG
(CHEMBL1915985)
Show SMILES CC(C)C[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3CN2)C1=O)NC(C)=O
Show InChI InChI=1S/C38H46F2N4O4/c1-24(2)22-38(43-25(3)45)15-16-44(37(38)48)34(14-13-26-9-5-4-6-10-26)36(47)42-33(19-27-17-30(39)21-31(40)18-27)35(46)32-20-28-11-7-8-12-29(28)23-41-32/h4-12,17-18,21,24,32-35,41,46H,13-16,19-20,22-23H2,1-3H3,(H,42,47)(H,43,45)/t32-,33+,34+,35-,38+/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 8.60n/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))
BDBM50357728
PNG
(CHEMBL1915985)
Show SMILES CC(C)C[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3CN2)C1=O)NC(C)=O
Show InChI InChI=1S/C38H46F2N4O4/c1-24(2)22-38(43-25(3)45)15-16-44(37(38)48)34(14-13-26-9-5-4-6-10-26)36(47)42-33(19-27-17-30(39)21-31(40)18-27)35(46)32-20-28-11-7-8-12-29(28)23-41-32/h4-12,17-18,21,24,32-35,41,46H,13-16,19-20,22-23H2,1-3H3,(H,42,47)(H,43,45)/t32-,33+,34+,35-,38+/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 9.5n/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