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PDB code 3K5C

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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 (BACE)

  (400/400 = 100%)
(Homo sapiens (Human))
BDBM50305527
PNG
((4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phe...)
Show SMILES COCc1cc2NCCCCOc3cccc(C[C@H](NC(=O)c(c1)c2)[C@H](O)CNC1(CC1)c1cccc(c1)C(C)C)c3 |r|
Show InChI InChI=1/C35H45N3O4/c1-24(2)27-9-7-10-29(20-27)35(12-13-35)37-22-33(39)32-19-25-8-6-11-31(18-25)42-15-5-4-14-36-30-17-26(23-41-3)16-28(21-30)34(40)38-32/h6-11,16-18,20-21,24,32-33,36-37,39H,4-5,12-15,19,22-23H2,1-3H3,(H,38,40)/t32-,33+/s2
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antibodypedia
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PC sid
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Similars

AffyNet 
PDB
Article
PubMed
n/an/a 17n/an/an/an/an/an/a



Novartis Institutes for BioMedicalResearch

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in Escherichia coli


Bioorg Med Chem Lett 20: 603-7 (2010)

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

  (400/400 = 100%)
(Homo sapiens (Human))
BDBM50305527
PNG
((4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phe...)
Show SMILES COCc1cc2NCCCCOc3cccc(C[C@H](NC(=O)c(c1)c2)[C@H](O)CNC1(CC1)c1cccc(c1)C(C)C)c3 |r|
Show InChI InChI=1/C35H45N3O4/c1-24(2)27-9-7-10-29(20-27)35(12-13-35)37-22-33(39)32-19-25-8-6-11-31(18-25)42-15-5-4-14-36-30-17-26(23-41-3)16-28(21-30)34(40)38-32/h6-11,16-18,20-21,24,32-33,36-37,39H,4-5,12-15,19,22-23H2,1-3H3,(H,38,40)/t32-,33+/s2
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
PDB
Article
PubMed
n/an/a 20n/an/an/an/an/an/a



Novartis Institutes for BioMedicalResearch

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressed in APP-overexpressing CHO cells


Bioorg Med Chem Lett 20: 603-7 (2010)

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