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PDB code 3MSL

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)

  (406/406 = 100%)
(Homo sapiens (Human))
BDBM50324922
PNG
((3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-(...)
Show SMILES CC[C@@H](CC(=O)NCC1CCCCC1)n1c(N)nc2cc(Cl)ccc12 |r|
Show InChI InChI=1/C19H27ClN4O/c1-2-15(11-18(25)22-12-13-6-4-3-5-7-13)24-17-9-8-14(20)10-16(17)23-19(24)21/h8-10,13,15H,2-7,11-12H2,1H3,(H2,21,23)(H,22,25)/t15-/s2
PDB
MMDB

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antibodypedia
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PC sid
PDB
UniChem

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PDB
Article
PubMed
n/an/a 7.00E+3n/an/an/an/an/an/a



Evotec UK Ltd

Curated by ChEMBL


Assay Description
Inhibition of human BACE1


Bioorg Med Chem Lett 20: 5329-33 (2010)

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

  (406/406 = 100%)
(Homo sapiens (Human))
BDBM50324922
PNG
((3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-(...)
Show SMILES CC[C@@H](CC(=O)NCC1CCCCC1)n1c(N)nc2cc(Cl)ccc12 |r|
Show InChI InChI=1/C19H27ClN4O/c1-2-15(11-18(25)22-12-13-6-4-3-5-7-13)24-17-9-8-14(20)10-16(17)23-19(24)21/h8-10,13,15H,2-7,11-12H2,1H3,(H2,21,23)(H,22,25)/t15-/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 
MMDB
PDB
Article
PubMed
n/an/a 7.00E+3n/an/an/an/an/an/a



Evotec UK Ltd

Curated by ChEMBL


Assay Description
Inhibition of BACE1 assessed as amyloid beta secretion by cell based assay


Bioorg Med Chem Lett 20: 5329-33 (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