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PDB code 6C2I

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 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
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1

  (409/411 > 99%)
(Homo sapiens (Human))
BDBM171819
PNG
(US9085576, 320)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)O[C@@H]2C[C@H]12
Show InChI InChI=1S/C18H18FN5O3/c1-18(11-6-14(11)27-17(20)24-18)10-5-9(3-4-12(10)19)23-16(25)13-7-22-15(26-2)8-21-13/h3-5,7-8,11,14H,6H2,1-2H3,(H2,20,24)(H,23,25)/t11-,14+,18+/m0/s1
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Article
PubMed
n/an/a 15n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells


Bioorg Med Chem Lett 28: 1111-1115 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.056
BindingDB Entry DOI: 10.7270/Q2QN69CM
More data for this
Ligand-Target Pair
Beta-secretase 1

  (409/411 > 99%)
(Homo sapiens (Human))
BDBM171819
PNG
(US9085576, 320)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)O[C@@H]2C[C@H]12
Show InChI InChI=1S/C18H18FN5O3/c1-18(11-6-14(11)27-17(20)24-18)10-5-9(3-4-12(10)19)23-16(25)13-7-22-15(26-2)8-21-13/h3-5,7-8,11,14H,6H2,1-2H3,(H2,20,24)(H,23,25)/t11-,14+,18+/m0/s1
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US Patent
n/an/a 56.5n/an/an/an/a4.2n/a



Amgen Inc

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...


US Patent US9085576 (2015)


BindingDB Entry DOI: 10.7270/Q2CF9NWF
More data for this
Ligand-Target Pair
Beta-secretase 1

  (409/411 > 99%)
(Homo sapiens (Human))
BDBM171819
PNG
(US9085576, 320)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)O[C@@H]2C[C@H]12
Show InChI InChI=1S/C18H18FN5O3/c1-18(11-6-14(11)27-17(20)24-18)10-5-9(3-4-12(10)19)23-16(25)13-7-22-15(26-2)8-21-13/h3-5,7-8,11,14H,6H2,1-2H3,(H2,20,24)(H,23,25)/t11-,14+,18+/m0/s1
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PC sid
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Article
PubMed
n/an/a 81n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE1


Bioorg Med Chem Lett 28: 1111-1115 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.056
BindingDB Entry DOI: 10.7270/Q2QN69CM
More data for this
Ligand-Target Pair

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output