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PubMed code 24900393

Compile data set for download or QSAR
Found 4 hits of 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


(Homo sapiens (Human))
BDBM50393084
PNG
(CHEMBL2152899)
Show SMILES C[C@]1(Cn2c(cnc2C(N)=N1)C#N)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C21H15FN8O/c1-21(11-30-14(8-24)10-27-19(30)18(25)29-21)15-6-13(3-4-16(15)22)28-20(31)17-5-2-12(7-23)9-26-17/h2-6,9-10H,11H2,1H3,(H2,25,29)(H,28,31)/t21-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 39n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


ACS Med Chem Lett 3: 867-868 (2012)


Article DOI: 10.1021/ml300316d
BindingDB Entry DOI: 10.7270/Q2CJ8FJ4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50393085
PNG
(CHEMBL2152900)
Show SMILES C[C@]1(Cn2c(cnc2C(N)=N1)C#N)c1cc(NC(=O)c2ccn(n2)C(F)F)ccc1F
Show InChI InChI=1S/C19H15F3N8O/c1-19(9-29-11(7-23)8-25-16(29)15(24)27-19)12-6-10(2-3-13(12)20)26-17(31)14-4-5-30(28-14)18(21)22/h2-6,8,18H,9H2,1H3,(H2,24,27)(H,26,31)/t19-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 45n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


ACS Med Chem Lett 3: 867-868 (2012)


Article DOI: 10.1021/ml300316d
BindingDB Entry DOI: 10.7270/Q2CJ8FJ4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50393086
PNG
(CHEMBL2152901)
Show SMILES C[C@]1(Cn2cc(nc2C(N)=N1)C(F)(F)F)c1cc(NC(=O)c2ccn(n2)C(F)F)ccc1F
Show InChI InChI=1S/C19H15F6N7O/c1-18(8-31-7-13(19(23,24)25)28-15(31)14(26)29-18)10-6-9(2-3-11(10)20)27-16(33)12-4-5-32(30-12)17(21)22/h2-7,17H,8H2,1H3,(H2,26,29)(H,27,33)/t18-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 47n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


ACS Med Chem Lett 3: 867-868 (2012)


Article DOI: 10.1021/ml300316d
BindingDB Entry DOI: 10.7270/Q2CJ8FJ4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50393087
PNG
(CHEMBL2152902)
Show SMILES NC1=N[C@](Cn2ccnc12)(C(F)F)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C19H14F4N6O/c20-10-1-4-14(26-8-10)17(30)27-11-2-3-13(21)12(7-11)19(18(22)23)9-29-6-5-25-16(29)15(24)28-19/h1-8,18H,9H2,(H2,24,28)(H,27,30)/t19-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a<3.02E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


ACS Med Chem Lett 3: 867-868 (2012)


Article DOI: 10.1021/ml300316d
BindingDB Entry DOI: 10.7270/Q2CJ8FJ4
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%