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7 similar compounds to monomer 123867

Compile data set for download or QSAR
Wt: 406.8
BDBM123857
Wt: 424.8
BDBM123864
Wt: 424.8
BDBM123865
Wt: 443.4
BDBM123868
Wt: 452.9
BDBM123869
Wt: 457.4
BDBM123871
Wt: 461.4
BDBM123875

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 16 hits for monomerid = 123857,123864,123865,123868,123869,123871,123875   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM123857
PNG
(US8748418, 1)
Show SMILES C[C@@]1(N=C(N)COC[C@@H]1F)c1cc(NC2CCc3cc(Cl)cnc23)ccc1F
Show InChI InChI=1S/C20H21ClF2N4O/c1-20(17(23)9-28-10-18(24)27-20)14-7-13(3-4-15(14)22)26-16-5-2-11-6-12(21)8-25-19(11)16/h3-4,6-8,16-17,26H,2,5,9-10H2,1H3,(H2,24,27)/t16?,17-,20+/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

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US Patent
n/an/a 70n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...


US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM123868
PNG
(US8748418, 13 | US8748418, 21)
Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(N[C@@H]3CCc4cc(cnc34)C#N)ccc2F)C1(F)F
Show InChI InChI=1S/C23H24F3N5O/c1-21(2)23(25,26)22(3,31-19(28)12-32-21)16-9-15(5-6-17(16)24)30-18-7-4-14-8-13(10-27)11-29-20(14)18/h5-6,8-9,11,18,30H,4,7,12H2,1-3H3,(H2,28,31)/t18-,22-/m1/s1
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n/an/a 2.81E+3n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...


US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM123865
PNG
(US8748418, 9)
Show SMILES C[C@@]1(N=C(N)COCC1(F)F)c1cc(N[C@@H]2CCc3cc(Cl)cnc23)ccc1F
Show InChI InChI=1S/C20H20ClF3N4O/c1-19(20(23,24)10-29-9-17(25)28-19)14-7-13(3-4-15(14)22)27-16-5-2-11-6-12(21)8-26-18(11)16/h3-4,6-8,16,27H,2,5,9-10H2,1H3,(H2,25,28)/t16-,19-/m1/s1
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n/an/a 2.10E+3n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...


US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM123868
PNG
(US8748418, 13 | US8748418, 21)
Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(N[C@@H]3CCc4cc(cnc34)C#N)ccc2F)C1(F)F
Show InChI InChI=1S/C23H24F3N5O/c1-21(2)23(25,26)22(3,31-19(28)12-32-21)16-9-15(5-6-17(16)24)30-18-7-4-14-8-13(10-27)11-29-20(14)18/h5-6,8-9,11,18,30H,4,7,12H2,1-3H3,(H2,28,31)/t18-,22-/m1/s1
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n/an/a 310n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...


US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM123869
PNG
(US8748418, 14)
Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(NC3CCc4cc(Cl)cnc34)ccc2F)C1(F)F
Show InChI InChI=1S/C22H24ClF3N4O/c1-20(2)22(25,26)21(3,30-18(27)11-31-20)15-9-14(5-6-16(15)24)29-17-7-4-12-8-13(23)10-28-19(12)17/h5-6,8-10,17,29H,4,7,11H2,1-3H3,(H2,27,30)/t17?,21-/m1/s1
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n/an/a 71n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...


US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM123871
PNG
(US8748418, 16)
Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(NC3CCCc4cc(cnc34)C#N)ccc2F)C1(F)F
Show InChI InChI=1S/C24H26F3N5O/c1-22(2)24(26,27)23(3,32-20(29)13-33-22)17-10-16(7-8-18(17)25)31-19-6-4-5-15-9-14(11-28)12-30-21(15)19/h7-10,12,19,31H,4-6,13H2,1-3H3,(H2,29,32)/t19?,23-/m1/s1
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n/an/a 120n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...


US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM123875
PNG
(US8748418, 20)
Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(N[C@H]3CCc4cc(cnc34)C#N)c(F)cc2F)C1(F)F
Show InChI InChI=1S/C23H23F4N5O/c1-21(2)23(26,27)22(3,32-19(29)11-33-21)14-7-18(16(25)8-15(14)24)31-17-5-4-13-6-12(9-28)10-30-20(13)17/h6-8,10,17,31H,4-5,11H2,1-3H3,(H2,29,32)/t17-,22+/m0/s1
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n/an/a 1.90E+3n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...


US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM123868
PNG
(US8748418, 13 | US8748418, 21)
Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(N[C@@H]3CCc4cc(cnc34)C#N)ccc2F)C1(F)F
Show InChI InChI=1S/C23H24F3N5O/c1-21(2)23(25,26)22(3,31-19(28)12-32-21)16-9-15(5-6-17(16)24)30-18-7-4-14-8-13(10-27)11-29-20(14)18/h5-6,8-9,11,18,30H,4,7,12H2,1-3H3,(H2,28,31)/t18-,22-/m1/s1
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n/an/a 1.40E+4n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...


US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM123857
PNG
(US8748418, 1)
Show SMILES C[C@@]1(N=C(N)COC[C@@H]1F)c1cc(NC2CCc3cc(Cl)cnc23)ccc1F
Show InChI InChI=1S/C20H21ClF2N4O/c1-20(17(23)9-28-10-18(24)27-20)14-7-13(3-4-15(14)22)26-16-5-2-11-6-12(21)8-25-19(11)16/h3-4,6-8,16-17,26H,2,5,9-10H2,1H3,(H2,24,27)/t16?,17-,20+/m0/s1
PDB

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n/an/a 24n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...


US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM123864
PNG
(US8748418, 8)
Show SMILES C[C@@]1(N=C(N)COCC1(F)F)c1cc(N[C@H]2CCc3cc(Cl)cnc23)ccc1F
Show InChI InChI=1S/C20H20ClF3N4O/c1-19(20(23,24)10-29-9-17(25)28-19)14-7-13(3-4-15(14)22)27-16-5-2-11-6-12(21)8-26-18(11)16/h3-4,6-8,16,27H,2,5,9-10H2,1H3,(H2,25,28)/t16-,19+/m0/s1
PDB

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n/an/a 30n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...


US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM123865
PNG
(US8748418, 9)
Show SMILES C[C@@]1(N=C(N)COCC1(F)F)c1cc(N[C@@H]2CCc3cc(Cl)cnc23)ccc1F
Show InChI InChI=1S/C20H20ClF3N4O/c1-19(20(23,24)10-29-9-17(25)28-19)14-7-13(3-4-15(14)22)27-16-5-2-11-6-12(21)8-26-18(11)16/h3-4,6-8,16,27H,2,5,9-10H2,1H3,(H2,25,28)/t16-,19-/m1/s1
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n/an/a 650n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...


US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM123868
PNG
(US8748418, 13 | US8748418, 21)
Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(N[C@@H]3CCc4cc(cnc34)C#N)ccc2F)C1(F)F
Show InChI InChI=1S/C23H24F3N5O/c1-21(2)23(25,26)22(3,31-19(28)12-32-21)16-9-15(5-6-17(16)24)30-18-7-4-14-8-13(10-27)11-29-20(14)18/h5-6,8-9,11,18,30H,4,7,12H2,1-3H3,(H2,28,31)/t18-,22-/m1/s1
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n/an/a 95n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...


US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM123869
PNG
(US8748418, 14)
Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(NC3CCc4cc(Cl)cnc34)ccc2F)C1(F)F
Show InChI InChI=1S/C22H24ClF3N4O/c1-20(2)22(25,26)21(3,30-18(27)11-31-20)15-9-14(5-6-16(15)24)29-17-7-4-12-8-13(23)10-28-19(12)17/h5-6,8-10,17,29H,4,7,11H2,1-3H3,(H2,27,30)/t17?,21-/m1/s1
PDB

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n/an/a 28n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...


US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM123871
PNG
(US8748418, 16)
Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(NC3CCCc4cc(cnc34)C#N)ccc2F)C1(F)F
Show InChI InChI=1S/C24H26F3N5O/c1-22(2)24(26,27)23(3,32-20(29)13-33-22)17-10-16(7-8-18(17)25)31-19-6-4-5-15-9-14(11-28)12-30-21(15)19/h7-10,12,19,31H,4-6,13H2,1-3H3,(H2,29,32)/t19?,23-/m1/s1
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n/an/a 133n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...


US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM123875
PNG
(US8748418, 20)
Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(N[C@H]3CCc4cc(cnc34)C#N)c(F)cc2F)C1(F)F
Show InChI InChI=1S/C23H23F4N5O/c1-21(2)23(26,27)22(3,32-19(29)11-33-21)14-7-18(16(25)8-15(14)24)31-17-5-4-13-6-12(9-28)10-30-20(13)17/h6-8,10,17,31H,4-5,11H2,1-3H3,(H2,29,32)/t17-,22+/m0/s1
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n/an/a 170n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...


US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM123864
PNG
(US8748418, 8)
Show SMILES C[C@@]1(N=C(N)COCC1(F)F)c1cc(N[C@H]2CCc3cc(Cl)cnc23)ccc1F
Show InChI InChI=1S/C20H20ClF3N4O/c1-19(20(23,24)10-29-9-17(25)28-19)14-7-13(3-4-15(14)22)27-16-5-2-11-6-12(21)8-26-18(11)16/h3-4,6-8,16,27H,2,5,9-10H2,1H3,(H2,25,28)/t16-,19+/m0/s1
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n/an/a 90n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...


US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair