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PubMed code 24900394

Compile data set for download or QSAR
Found 8 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))
BDBM50393088
PNG
(CHEMBL2152903)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(c1)C#CC
Show InChI InChI=1S/C30H25FN4O/c1-4-8-20-14-22(17-33-16-20)21-9-6-10-23(15-21)30(24-13-19(3)29(36)35(5-2)18-24)25-11-7-12-26(31)27(25)28(32)34-30/h6-7,9-18H,5H2,1-3H3,(H2,32,34)/t30-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by secreted AAPbeta release assay


ACS Med Chem Lett 3: 869-870 (2012)


Article DOI: 10.1021/ml300317n
BindingDB Entry DOI: 10.7270/Q27S7PVV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50393091
PNG
(CHEMBL2152906)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cc(ccn1)C#CC
Show InChI InChI=1S/C30H25FN4O/c1-4-8-20-13-14-33-26(16-20)21-9-6-10-22(17-21)30(23-15-19(3)29(36)35(5-2)18-23)24-11-7-12-25(31)27(24)28(32)34-30/h6-7,9-18H,5H2,1-3H3,(H2,32,34)/t30-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by secreted AAPbeta release assay


ACS Med Chem Lett 3: 869-870 (2012)


Article DOI: 10.1021/ml300317n
BindingDB Entry DOI: 10.7270/Q27S7PVV
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50393088
PNG
(CHEMBL2152903)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(c1)C#CC
Show InChI InChI=1S/C30H25FN4O/c1-4-8-20-14-22(17-33-16-20)21-9-6-10-23(15-21)30(24-13-19(3)29(36)35(5-2)18-24)25-11-7-12-26(31)27(25)28(32)34-30/h6-7,9-18H,5H2,1-3H3,(H2,32,34)/t30-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by diluted TR-FRET assay


ACS Med Chem Lett 3: 869-870 (2012)


Article DOI: 10.1021/ml300317n
BindingDB Entry DOI: 10.7270/Q27S7PVV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50393089
PNG
(CHEMBL2152904)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(c1)C#N
Show InChI InChI=1S/C28H22FN5O/c1-3-34-16-22(10-17(2)27(34)35)28(23-8-5-9-24(29)25(23)26(31)33-28)21-7-4-6-19(12-21)20-11-18(13-30)14-32-15-20/h4-12,14-16H,3H2,1-2H3,(H2,31,33)/t28-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by secreted AAPbeta release assay


ACS Med Chem Lett 3: 869-870 (2012)


Article DOI: 10.1021/ml300317n
BindingDB Entry DOI: 10.7270/Q27S7PVV
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50393090
PNG
(CHEMBL2152905)
Show SMILES CCn1cc(cc(C(F)F)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(c1)C#CC
Show InChI InChI=1S/C30H23F3N4O/c1-3-7-18-12-20(16-35-15-18)19-8-5-9-21(13-19)30(24-10-6-11-25(31)26(24)28(34)36-30)22-14-23(27(32)33)29(38)37(4-2)17-22/h5-6,8-17,27H,4H2,1-2H3,(H2,34,36)/t30-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by secreted AAPbeta release assay


ACS Med Chem Lett 3: 869-870 (2012)


Article DOI: 10.1021/ml300317n
BindingDB Entry DOI: 10.7270/Q27S7PVV
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50393091
PNG
(CHEMBL2152906)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cc(ccn1)C#CC
Show InChI InChI=1S/C30H25FN4O/c1-4-8-20-13-14-33-26(16-20)21-9-6-10-22(17-21)30(23-15-19(3)29(36)35(5-2)18-23)24-11-7-12-25(31)27(24)28(32)34-30/h6-7,9-18H,5H2,1-3H3,(H2,32,34)/t30-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by diluted TR-FRET assay


ACS Med Chem Lett 3: 869-870 (2012)


Article DOI: 10.1021/ml300317n
BindingDB Entry DOI: 10.7270/Q27S7PVV
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50393090
PNG
(CHEMBL2152905)
Show SMILES CCn1cc(cc(C(F)F)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(c1)C#CC
Show InChI InChI=1S/C30H23F3N4O/c1-3-7-18-12-20(16-35-15-18)19-8-5-9-21(13-19)30(24-10-6-11-25(31)26(24)28(34)36-30)22-14-23(27(32)33)29(38)37(4-2)17-22/h5-6,8-17,27H,4H2,1-2H3,(H2,34,36)/t30-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by diluted TR-FRET assay


ACS Med Chem Lett 3: 869-870 (2012)


Article DOI: 10.1021/ml300317n
BindingDB Entry DOI: 10.7270/Q27S7PVV
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50393089
PNG
(CHEMBL2152904)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(c1)C#N
Show InChI InChI=1S/C28H22FN5O/c1-3-34-16-22(10-17(2)27(34)35)28(23-8-5-9-24(29)25(23)26(31)33-28)21-7-4-6-19(12-21)20-11-18(13-30)14-32-15-20/h4-12,14-16H,3H2,1-2H3,(H2,31,33)/t28-/m0/s1
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PubMed
n/an/a 8n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by diluted TR-FRET assay


ACS Med Chem Lett 3: 869-870 (2012)


Article DOI: 10.1021/ml300317n
BindingDB Entry DOI: 10.7270/Q27S7PVV
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%