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PDB code 3S2O

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 1 hit 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))
BDBM50324926
PNG
((S)-3-(2-Amino-5-chloro-benzoimidazol-1-yl)-pentan...)
Show SMILES CC[C@@H](CC(=O)NC1C2CC3CC(C2)CC1C3)n1c(N)nc2cc(Cl)ccc12 |r,wU:2.19,TLB:16:15:13:9.10.11,6:7:9.16.10:14.12.13,THB:16:10:7.15.14:13,11:10:7:14.12.13,11:12:7:9.16.10,6:7:13:9.10.11,(3.24,-6.55,;4.57,-5.76,;5.9,-6.53,;7.23,-5.74,;8.57,-6.5,;8.58,-8.04,;9.9,-5.72,;11.24,-6.48,;12.43,-5.2,;13.76,-5.68,;15.16,-5.34,;15.17,-3.81,;13.77,-3.24,;12.43,-3.71,;12.73,-4.46,;12.74,-6.06,;14.14,-6.61,;5.92,-8.07,;6.83,-9.32,;8.37,-9.32,;5.92,-10.58,;4.44,-10.1,;3.11,-10.87,;1.78,-10.1,;.44,-10.87,;1.78,-8.56,;3.11,-7.78,;4.44,-8.55,)|
Show InChI InChI=1/C22H29ClN4O/c1-2-17(27-19-4-3-16(23)10-18(19)25-22(27)24)11-20(28)26-21-14-6-12-5-13(8-14)9-15(21)7-12/h3-4,10,12-15,17,21H,2,5-9,11H2,1H3,(H2,24,25)(H,26,28)/t12?,13?,14?,15?,17-,21?/s2
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PubMed
n/an/a 8.90E+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


Citation and Details
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