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9 similar compounds to monomer 50129267

Compile data set for download or QSAR
Wt: 431.4
BDBM50129265
Wt: 448.3
BDBM50129279
Wt: 434.3
BDBM50129282
Wt: 462.3
BDBM50129284
Wt: 478.3
BDBM50129289
Wt: 462.3
BDBM50129291
Wt: 559.4
BDBM50129297
Wt: 585.9
BDBM50129272
Wt: 498.9
BDBM50129276

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 30 hits for monomerid = 50129265,50129279,50129282,50129284,50129289,50129291,50129297,50129272,50129276   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM50129297
PNG
(CHEMBL3628127)
Show SMILES N\C1=N/C(=O)[C@@H]2CCCN2c2ccc(OC\C=C\CCCNCC(=O)Nc3c(Cl)cc(CN1)cc3Cl)cc2
Show InChI InChI=1S/C27H32Cl2N6O3/c28-21-14-18-15-22(29)25(21)33-24(36)17-31-11-3-1-2-4-13-38-20-9-7-19(8-10-20)35-12-5-6-23(35)26(37)34-27(30)32-16-18/h2,4,7-10,14-15,23,31H,1,3,5-6,11-13,16-17H2,(H,33,36)(H3,30,32,34,37)/b4-2+/t23-/m0/s1
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25n/an/an/an/an/an/a5.0n/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting...


Bioorg Med Chem Lett 25: 5040-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.031
BindingDB Entry DOI: 10.7270/Q2CZ390J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50129297
PNG
(CHEMBL3628127)
Show SMILES N\C1=N/C(=O)[C@@H]2CCCN2c2ccc(OC\C=C\CCCNCC(=O)Nc3c(Cl)cc(CN1)cc3Cl)cc2
Show InChI InChI=1S/C27H32Cl2N6O3/c28-21-14-18-15-22(29)25(21)33-24(36)17-31-11-3-1-2-4-13-38-20-9-7-19(8-10-20)35-12-5-6-23(35)26(37)34-27(30)32-16-18/h2,4,7-10,14-15,23,31H,1,3,5-6,11-13,16-17H2,(H,33,36)(H3,30,32,34,37)/b4-2+/t23-/m0/s1
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59n/an/an/an/an/an/a6.4n/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 6.4 after 1.5 hrs by Microbeta liquid scintillation counti...


Bioorg Med Chem Lett 25: 5040-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.031
BindingDB Entry DOI: 10.7270/Q2CZ390J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50129291
PNG
(CHEMBL3628121)
Show SMILES CC(=O)Nc1c(Cl)cc(CN\C(N)=N\C(=O)C2CCCCN2c2ccccc2)cc1Cl
Show InChI InChI=1S/C22H25Cl2N5O2/c1-14(30)27-20-17(23)11-15(12-18(20)24)13-26-22(25)28-21(31)19-9-5-6-10-29(19)16-7-3-2-4-8-16/h2-4,7-8,11-12,19H,5-6,9-10,13H2,1H3,(H,27,30)(H3,25,26,28,31)
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230n/an/an/an/an/an/a5.0n/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting...


Bioorg Med Chem Lett 25: 5040-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.031
BindingDB Entry DOI: 10.7270/Q2CZ390J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50129289
PNG
(CHEMBL3627970)
Show SMILES COc1cccc(c1)N1CCC[C@H]1C(=O)\N=C(/N)NCc1cc(Cl)c(NC(C)=O)c(Cl)c1
Show InChI InChI=1S/C22H25Cl2N5O3/c1-13(30)27-20-17(23)9-14(10-18(20)24)12-26-22(25)28-21(31)19-7-4-8-29(19)15-5-3-6-16(11-15)32-2/h3,5-6,9-11,19H,4,7-8,12H2,1-2H3,(H,27,30)(H3,25,26,28,31)/t19-/m0/s1
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260n/an/an/an/an/an/a5.0n/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting...


Bioorg Med Chem Lett 25: 5040-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.031
BindingDB Entry DOI: 10.7270/Q2CZ390J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50129291
PNG
(CHEMBL3628121)
Show SMILES CC(=O)Nc1c(Cl)cc(CN\C(N)=N\C(=O)C2CCCCN2c2ccccc2)cc1Cl
Show InChI InChI=1S/C22H25Cl2N5O2/c1-14(30)27-20-17(23)11-15(12-18(20)24)13-26-22(25)28-21(31)19-9-5-6-10-29(19)16-7-3-2-4-8-16/h2-4,7-8,11-12,19H,5-6,9-10,13H2,1H3,(H,27,30)(H3,25,26,28,31)
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420n/an/an/an/an/an/a6.4n/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 6.4 after 1.5 hrs by Microbeta liquid scintillation counti...


Bioorg Med Chem Lett 25: 5040-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.031
BindingDB Entry DOI: 10.7270/Q2CZ390J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50129289
PNG
(CHEMBL3627970)
Show SMILES COc1cccc(c1)N1CCC[C@H]1C(=O)\N=C(/N)NCc1cc(Cl)c(NC(C)=O)c(Cl)c1
Show InChI InChI=1S/C22H25Cl2N5O3/c1-13(30)27-20-17(23)9-14(10-18(20)24)12-26-22(25)28-21(31)19-7-4-8-29(19)15-5-3-6-16(11-15)32-2/h3,5-6,9-11,19H,4,7-8,12H2,1-2H3,(H,27,30)(H3,25,26,28,31)/t19-/m0/s1
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630n/an/an/an/an/an/a6.4n/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 6.4 after 1.5 hrs by Microbeta liquid scintillation counti...


Bioorg Med Chem Lett 25: 5040-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.031
BindingDB Entry DOI: 10.7270/Q2CZ390J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50129284
PNG
(CHEMBL3627965)
Show SMILES CC(=O)Nc1c(Cl)cc(CN\C(N)=N\C(=O)[C@@H]2CCCN2c2ccc(C)cc2)cc1Cl
Show InChI InChI=1S/C22H25Cl2N5O2/c1-13-5-7-16(8-6-13)29-9-3-4-19(29)21(31)28-22(25)26-12-15-10-17(23)20(18(24)11-15)27-14(2)30/h5-8,10-11,19H,3-4,9,12H2,1-2H3,(H,27,30)(H3,25,26,28,31)/t19-/m0/s1
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1.40E+3n/an/an/an/an/an/a5.0n/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting...


Bioorg Med Chem Lett 25: 5040-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.031
BindingDB Entry DOI: 10.7270/Q2CZ390J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50129279
PNG
(CHEMBL3627959)
Show SMILES CC(=O)Nc1c(Cl)cc(CN\C(N)=N\C(=O)[C@H]2CCCN2c2ccccc2)cc1Cl
Show InChI InChI=1S/C21H23Cl2N5O2/c1-13(29)26-19-16(22)10-14(11-17(19)23)12-25-21(24)27-20(30)18-8-5-9-28(18)15-6-3-2-4-7-15/h2-4,6-7,10-11,18H,5,8-9,12H2,1H3,(H,26,29)(H3,24,25,27,30)/t18-/m1/s1
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2.50E+3n/an/an/an/an/an/a6.4n/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 6.4 after 1.5 hrs by Microbeta liquid scintillation counti...


Bioorg Med Chem Lett 25: 5040-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.031
BindingDB Entry DOI: 10.7270/Q2CZ390J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50129279
PNG
(CHEMBL3627959)
Show SMILES CC(=O)Nc1c(Cl)cc(CN\C(N)=N\C(=O)[C@H]2CCCN2c2ccccc2)cc1Cl
Show InChI InChI=1S/C21H23Cl2N5O2/c1-13(29)26-19-16(22)10-14(11-17(19)23)12-25-21(24)27-20(30)18-8-5-9-28(18)15-6-3-2-4-7-15/h2-4,6-7,10-11,18H,5,8-9,12H2,1H3,(H,26,29)(H3,24,25,27,30)/t18-/m1/s1
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3.10E+3n/an/an/an/an/an/a5.0n/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting...


Bioorg Med Chem Lett 25: 5040-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.031
BindingDB Entry DOI: 10.7270/Q2CZ390J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50129284
PNG
(CHEMBL3627965)
Show SMILES CC(=O)Nc1c(Cl)cc(CN\C(N)=N\C(=O)[C@@H]2CCCN2c2ccc(C)cc2)cc1Cl
Show InChI InChI=1S/C22H25Cl2N5O2/c1-13-5-7-16(8-6-13)29-9-3-4-19(29)21(31)28-22(25)26-12-15-10-17(23)20(18(24)11-15)27-14(2)30/h5-8,10-11,19H,3-4,9,12H2,1-2H3,(H,27,30)(H3,25,26,28,31)/t19-/m0/s1
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3.40E+3n/an/an/an/an/an/a6.4n/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 6.4 after 1.5 hrs by Microbeta liquid scintillation counti...


Bioorg Med Chem Lett 25: 5040-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.031
BindingDB Entry DOI: 10.7270/Q2CZ390J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50129282
PNG
(CHEMBL3627963)
Show SMILES CC(=O)Nc1c(Cl)cc(CN\C(N)=N\C(=O)N[C@H]2CCc3ccccc23)cc1Cl
Show InChI InChI=1S/C20H21Cl2N5O2/c1-11(28)25-18-15(21)8-12(9-16(18)22)10-24-19(23)27-20(29)26-17-7-6-13-4-2-3-5-14(13)17/h2-5,8-9,17H,6-7,10H2,1H3,(H,25,28)(H4,23,24,26,27,29)/t17-/m0/s1
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1.00E+4n/an/an/an/an/an/a5.0n/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting...


Bioorg Med Chem Lett 25: 5040-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.031
BindingDB Entry DOI: 10.7270/Q2CZ390J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50129282
PNG
(CHEMBL3627963)
Show SMILES CC(=O)Nc1c(Cl)cc(CN\C(N)=N\C(=O)N[C@H]2CCc3ccccc23)cc1Cl
Show InChI InChI=1S/C20H21Cl2N5O2/c1-11(28)25-18-15(21)8-12(9-16(18)22)10-24-19(23)27-20(29)26-17-7-6-13-4-2-3-5-14(13)17/h2-5,8-9,17H,6-7,10H2,1H3,(H,25,28)(H4,23,24,26,27,29)/t17-/m0/s1
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1.40E+4n/an/an/an/an/an/a6.4n/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 6.4 after 1.5 hrs by Microbeta liquid scintillation counti...


Bioorg Med Chem Lett 25: 5040-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.031
BindingDB Entry DOI: 10.7270/Q2CZ390J
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50129276
PNG
(CHEMBL3629737 | US9464103, (6aR,10aS)-10a-(4-chlor...)
Show SMILES CC1(C)OCC2(CCC[C@@]3([C@H]2COc2c(F)ccc(F)c32)S(=O)(=O)c2ccc(Cl)cc2)CO1
Show InChI InChI=1S/C24H25ClF2O5S/c1-22(2)31-13-23(14-32-22)10-3-11-24(33(28,29)16-6-4-15(25)5-7-16)19(23)12-30-21-18(27)9-8-17(26)20(21)24/h4-9,19H,3,10-14H2,1-2H3/t19-,24-/m0/s1
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n/an/a 33n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 afte...


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50129272
PNG
(CHEMBL3629743 | US9464103, (6aR,7S,10aS)-10a-(4-ch...)
Show SMILES Fc1ccc(F)c2c1OCC1[C@@]3(CCN(C3)S(=O)(=O)C(F)(F)F)CCCC21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H21ClF5NO5S2/c24-14-2-4-15(5-3-14)36(31,32)22-9-1-8-21(10-11-30(13-21)37(33,34)23(27,28)29)18(22)12-35-20-17(26)7-6-16(25)19(20)22/h2-7,18H,1,8-13H2/t18?,21-,22?/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 afte...


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50129276
PNG
(CHEMBL3629737 | US9464103, (6aR,10aS)-10a-(4-chlor...)
Show SMILES CC1(C)OCC2(CCC[C@@]3([C@H]2COc2c(F)ccc(F)c32)S(=O)(=O)c2ccc(Cl)cc2)CO1
Show InChI InChI=1S/C24H25ClF2O5S/c1-22(2)31-13-23(14-32-22)10-3-11-24(33(28,29)16-6-4-15(25)5-7-16)19(23)12-30-21-18(27)9-8-17(26)20(21)24/h4-9,19H,3,10-14H2,1-2H3/t19-,24-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 afte...


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50129272
PNG
(CHEMBL3629743 | US9464103, (6aR,7S,10aS)-10a-(4-ch...)
Show SMILES Fc1ccc(F)c2c1OCC1[C@@]3(CCN(C3)S(=O)(=O)C(F)(F)F)CCCC21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H21ClF5NO5S2/c24-14-2-4-15(5-3-14)36(31,32)22-9-1-8-21(10-11-30(13-21)37(33,34)23(27,28)29)18(22)12-35-20-17(26)7-6-16(25)19(20)22/h2-7,18H,1,8-13H2/t18?,21-,22?/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 afte...


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50129297
PNG
(CHEMBL3628127)
Show SMILES N\C1=N/C(=O)[C@@H]2CCCN2c2ccc(OC\C=C\CCCNCC(=O)Nc3c(Cl)cc(CN1)cc3Cl)cc2
Show InChI InChI=1S/C27H32Cl2N6O3/c28-21-14-18-15-22(29)25(21)33-24(36)17-31-11-3-1-2-4-13-38-20-9-7-19(8-10-20)35-12-5-6-23(35)26(37)34-27(30)32-16-18/h2,4,7-10,14-15,23,31H,1,3,5-6,11-13,16-17H2,(H,33,36)(H3,30,32,34,37)/b4-2+/t23-/m0/s1
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n/an/a>1.30E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human ERG by thallium flux assay


Bioorg Med Chem Lett 25: 5040-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.031
BindingDB Entry DOI: 10.7270/Q2CZ390J
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50129272
PNG
(CHEMBL3629743 | US9464103, (6aR,7S,10aS)-10a-(4-ch...)
Show SMILES Fc1ccc(F)c2c1OCC1[C@@]3(CCN(C3)S(=O)(=O)C(F)(F)F)CCCC21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H21ClF5NO5S2/c24-14-2-4-15(5-3-14)36(31,32)22-9-1-8-21(10-11-30(13-21)37(33,34)23(27,28)29)18(22)12-35-20-17(26)7-6-16(25)19(20)22/h2-7,18H,1,8-13H2/t18?,21-,22?/m1/s1
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n/an/a 23n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electroche...


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50129276
PNG
(CHEMBL3629737 | US9464103, (6aR,10aS)-10a-(4-chlor...)
Show SMILES CC1(C)OCC2(CCC[C@@]3([C@H]2COc2c(F)ccc(F)c32)S(=O)(=O)c2ccc(Cl)cc2)CO1
Show InChI InChI=1S/C24H25ClF2O5S/c1-22(2)31-13-23(14-32-22)10-3-11-24(33(28,29)16-6-4-15(25)5-7-16)19(23)12-30-21-18(27)9-8-17(26)20(21)24/h4-9,19H,3,10-14H2,1-2H3/t19-,24-/m0/s1
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n/an/a 67n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electroche...


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50129272
PNG
(CHEMBL3629743 | US9464103, (6aR,7S,10aS)-10a-(4-ch...)
Show SMILES Fc1ccc(F)c2c1OCC1[C@@]3(CCN(C3)S(=O)(=O)C(F)(F)F)CCCC21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H21ClF5NO5S2/c24-14-2-4-15(5-3-14)36(31,32)22-9-1-8-21(10-11-30(13-21)37(33,34)23(27,28)29)18(22)12-35-20-17(26)7-6-16(25)19(20)22/h2-7,18H,1,8-13H2/t18?,21-,22?/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin) preincubated with protein for 30 mins followed by substrate addition


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50129272
PNG
(CHEMBL3629743 | US9464103, (6aR,7S,10aS)-10a-(4-ch...)
Show SMILES Fc1ccc(F)c2c1OCC1[C@@]3(CCN(C3)S(=O)(=O)C(F)(F)F)CCCC21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H21ClF5NO5S2/c24-14-2-4-15(5-3-14)36(31,32)22-9-1-8-21(10-11-30(13-21)37(33,34)23(27,28)29)18(22)12-35-20-17(26)7-6-16(25)19(20)22/h2-7,18H,1,8-13H2/t18?,21-,22?/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin) co-incubated with substrate and protein


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50129272
PNG
(CHEMBL3629743 | US9464103, (6aR,7S,10aS)-10a-(4-ch...)
Show SMILES Fc1ccc(F)c2c1OCC1[C@@]3(CCN(C3)S(=O)(=O)C(F)(F)F)CCCC21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H21ClF5NO5S2/c24-14-2-4-15(5-3-14)36(31,32)22-9-1-8-21(10-11-30(13-21)37(33,34)23(27,28)29)18(22)12-35-20-17(26)7-6-16(25)19(20)22/h2-7,18H,1,8-13H2/t18?,21-,22?/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin) preincubated with protein for 30 mins followed by substrate addition


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50129272
PNG
(CHEMBL3629743 | US9464103, (6aR,7S,10aS)-10a-(4-ch...)
Show SMILES Fc1ccc(F)c2c1OCC1[C@@]3(CCN(C3)S(=O)(=O)C(F)(F)F)CCCC21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H21ClF5NO5S2/c24-14-2-4-15(5-3-14)36(31,32)22-9-1-8-21(10-11-30(13-21)37(33,34)23(27,28)29)18(22)12-35-20-17(26)7-6-16(25)19(20)22/h2-7,18H,1,8-13H2/t18?,21-,22?/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin) co-incubated with substrate and protein


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50129272
PNG
(CHEMBL3629743 | US9464103, (6aR,7S,10aS)-10a-(4-ch...)
Show SMILES Fc1ccc(F)c2c1OCC1[C@@]3(CCN(C3)S(=O)(=O)C(F)(F)F)CCCC21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H21ClF5NO5S2/c24-14-2-4-15(5-3-14)36(31,32)22-9-1-8-21(10-11-30(13-21)37(33,34)23(27,28)29)18(22)12-35-20-17(26)7-6-16(25)19(20)22/h2-7,18H,1,8-13H2/t18?,21-,22?/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) preincubated with protein for 30 mins followed by substrate addition


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50129272
PNG
(CHEMBL3629743 | US9464103, (6aR,7S,10aS)-10a-(4-ch...)
Show SMILES Fc1ccc(F)c2c1OCC1[C@@]3(CCN(C3)S(=O)(=O)C(F)(F)F)CCCC21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H21ClF5NO5S2/c24-14-2-4-15(5-3-14)36(31,32)22-9-1-8-21(10-11-30(13-21)37(33,34)23(27,28)29)18(22)12-35-20-17(26)7-6-16(25)19(20)22/h2-7,18H,1,8-13H2/t18?,21-,22?/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) co-incubated with substrate and protein


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50129265
PNG
(CHEMBL3629542)
Show SMILES COc1cn(nc(-c2ccnn2-c2ccccc2)c1=O)-c1ccc(cc1F)N1CCCC1
Show InChI InChI=1S/C24H22FN5O2/c1-32-22-16-29(20-10-9-18(15-19(20)25)28-13-5-6-14-28)27-23(24(22)31)21-11-12-26-30(21)17-7-3-2-4-8-17/h2-4,7-12,15-16H,5-6,13-14H2,1H3
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n/an/a 0.230n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human PDE10A2 expressed in COS-7 cells using [3H]cGMP as substrate assessed as substrate hydrolysis after 60 mins by scintillation prox...


Bioorg Med Chem 23: 7138-49 (2015)


Article DOI: 10.1016/j.bmc.2015.10.002
BindingDB Entry DOI: 10.7270/Q2NG4SGN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50129289
PNG
(CHEMBL3627970)
Show SMILES COc1cccc(c1)N1CCC[C@H]1C(=O)\N=C(/N)NCc1cc(Cl)c(NC(C)=O)c(Cl)c1
Show InChI InChI=1S/C22H25Cl2N5O3/c1-13(30)27-20-17(23)9-14(10-18(20)24)12-26-22(25)28-21(31)19-7-4-8-29(19)15-5-3-6-16(11-15)32-2/h3,5-6,9-11,19H,4,7-8,12H2,1-2H3,(H,27,30)(H3,25,26,28,31)/t19-/m0/s1
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n/an/an/an/a 550n/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells expressing APP695 Swedish mutant assessed as reduction of amyloid beta (1 to 40) production after overnight incub...


Bioorg Med Chem Lett 25: 5040-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.031
BindingDB Entry DOI: 10.7270/Q2CZ390J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50129297
PNG
(CHEMBL3628127)
Show SMILES N\C1=N/C(=O)[C@@H]2CCCN2c2ccc(OC\C=C\CCCNCC(=O)Nc3c(Cl)cc(CN1)cc3Cl)cc2
Show InChI InChI=1S/C27H32Cl2N6O3/c28-21-14-18-15-22(29)25(21)33-24(36)17-31-11-3-1-2-4-13-38-20-9-7-19(8-10-20)35-12-5-6-23(35)26(37)34-27(30)32-16-18/h2,4,7-10,14-15,23,31H,1,3,5-6,11-13,16-17H2,(H,33,36)(H3,30,32,34,37)/b4-2+/t23-/m0/s1
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n/an/an/an/a 490n/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells expressing APP695 Swedish mutant assessed as reduction of amyloid beta (1 to 40) production after overnight incub...


Bioorg Med Chem Lett 25: 5040-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.031
BindingDB Entry DOI: 10.7270/Q2CZ390J
More data for this
Ligand-Target Pair
Beta-amyloid protein 40


(Homo sapiens (Human))
BDBM50129276
PNG
(CHEMBL3629737 | US9464103, (6aR,10aS)-10a-(4-chlor...)
Show SMILES CC1(C)OCC2(CCC[C@@]3([C@H]2COc2c(F)ccc(F)c32)S(=O)(=O)c2ccc(Cl)cc2)CO1
Show InChI InChI=1S/C24H25ClF2O5S/c1-22(2)31-13-23(14-32-22)10-3-11-24(33(28,29)16-6-4-15(25)5-7-16)19(23)12-30-21-18(27)9-8-17(26)20(21)24/h4-9,19H,3,10-14H2,1-2H3/t19-,24-/m0/s1
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n/an/a 66.6n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
To measure γ-secretase activity, membranes were incubated at 37 C. for 1 h in 50 μL of buffer containing 20 mM Hepes (pH 7.0) and 2 mM EDT...


US Patent US9464103 (2016)


BindingDB Entry DOI: 10.7270/Q2NS0STQ
More data for this
Ligand-Target Pair
Beta-amyloid protein 40


(Homo sapiens (Human))
BDBM50129272
PNG
(CHEMBL3629743 | US9464103, (6aR,7S,10aS)-10a-(4-ch...)
Show SMILES Fc1ccc(F)c2c1OCC1[C@@]3(CCN(C3)S(=O)(=O)C(F)(F)F)CCCC21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H21ClF5NO5S2/c24-14-2-4-15(5-3-14)36(31,32)22-9-1-8-21(10-11-30(13-21)37(33,34)23(27,28)29)18(22)12-35-20-17(26)7-6-16(25)19(20)22/h2-7,18H,1,8-13H2/t18?,21-,22?/m1/s1
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n/an/a 23.3n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
To measure γ-secretase activity, membranes were incubated at 37 C. for 1 h in 50 μL of buffer containing 20 mM Hepes (pH 7.0) and 2 mM EDT...


US Patent US9464103 (2016)


BindingDB Entry DOI: 10.7270/Q2NS0STQ
More data for this
Ligand-Target Pair