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Compile Data Set for Download or QSAR

Found 3550 hits with Last Name = 'mandal' and Initial = 'm'   
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))
BDBM50398688
PNG
(CHEMBL2178715)
Show SMILES COc1cccc(n1)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1cc(cs1)-c1cccc(c1)C#N |r,c:17|
Show InChI InChI=1S/C24H22N6O2S/c1-29-22(31)18-12-30(20-7-4-8-21(27-20)32-2)14-24(18,28-23(29)26)19-10-17(13-33-19)16-6-3-5-15(9-16)11-25/h3-10,13,18H,12,14H2,1-2H3,(H2,26,28)/t18-,24-/m0/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 55: 9331-45 (2012)


Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398683
PNG
(CHEMBL2178147)
Show SMILES CC#Cc1cncc(c1)-c1csc(c1)[C@]12CN(C[C@H]1C(=O)N(C)C(N)=N2)C(=O)c1cccc(F)c1 |r,c:27|
Show InChI InChI=1S/C26H22FN5O2S/c1-3-5-16-8-18(12-29-11-16)19-10-22(35-14-19)26-15-32(23(33)17-6-4-7-20(27)9-17)13-21(26)24(34)31(2)25(28)30-26/h4,6-12,14,21H,13,15H2,1-2H3,(H2,28,30)/t21-,26-/m0/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 55: 9331-45 (2012)


Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50164512
PNG
(CHEMBL3800286)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cccc(c1)C#N)c1ncc(F)c(OC)n1 |r|
Show InChI InChI=1/C23H20FN7O2S/c1-30-20(32)16-10-31(22-27-9-17(24)19(28-22)33-2)12-23(16,29-21(30)26)18-7-15(11-34-18)14-5-3-4-13(6-14)8-25/h3-7,9,11,16H,10,12H2,1-2H3,(H2,26,29)/t16-,23-/s2
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1.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...


J Med Chem 59: 3231-48 (2016)


BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM102939
PNG
(US8541427, 10)
Show SMILES COc1nc(nc(OC)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1ccc(F)cc1F |r,c:20|
Show InChI InChI=1S/C19H19F3N6O3/c1-27-16(29)11-7-28(18-24-14(30-2)13(22)15(25-18)31-3)8-19(11,26-17(27)23)10-5-4-9(20)6-12(10)21/h4-6,11H,7-8H2,1-3H3,(H2,23,26)/t11-,19+/m0/s1
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1.80 -50.7 7.5n/an/an/an/an/a30



Merck, Sharp & Dohme, Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monit...


US Patent US8541427 (2013)


BindingDB Entry DOI: 10.7270/Q26D5RN4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398678
PNG
(CHEMBL2178152)
Show SMILES CC#Cc1cncc(c1)-c1csc(c1)[C@]12CN(C[C@H]1C(=O)N(C)C(N)=N2)c1cccc(OC(C)C)c1 |r,c:27|
Show InChI InChI=1S/C28H29N5O2S/c1-5-7-19-10-20(14-30-13-19)21-11-25(36-16-21)28-17-33(15-24(28)26(34)32(4)27(29)31-28)22-8-6-9-23(12-22)35-18(2)3/h6,8-14,16,18,24H,15,17H2,1-4H3,(H2,29,31)/t24-,28-/m0/s1
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 55: 9331-45 (2012)


Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398684
PNG
(CHEMBL2178146)
Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)C(=O)c1cccc(F)c1)c1cc(cs1)-c1ccc(F)c(c1)C#N |r,c:3|
Show InChI InChI=1S/C25H19F2N5O2S/c1-31-23(34)19-11-32(22(33)15-3-2-4-18(26)8-15)13-25(19,30-24(31)29)21-9-17(12-35-21)14-5-6-20(27)16(7-14)10-28/h2-9,12,19H,11,13H2,1H3,(H2,29,30)/t19-,25-/m0/s1
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 55: 9331-45 (2012)


Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM102967
PNG
(US8541427, 38)
Show SMILES COc1nc(nc(C2CC2)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1ccc(F)cc1F |r,c:22|
Show InChI InChI=1S/C21H21F3N6O2/c1-29-18(31)13-8-30(20-26-16(10-3-4-10)15(24)17(27-20)32-2)9-21(13,28-19(29)25)12-6-5-11(22)7-14(12)23/h5-7,10,13H,3-4,8-9H2,1-2H3,(H2,25,28)/t13-,21+/m0/s1
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2.70 -49.7 31n/an/an/an/an/a30



Merck, Sharp & Dohme, Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monit...


US Patent US8541427 (2013)


BindingDB Entry DOI: 10.7270/Q26D5RN4
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM230672
PNG
(US9340530, 10)
Show SMILES C[C@H]1OC(=O)[C@]2(O)CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3cccc(F)c3)C12 |r|
Show InChI InChI=1/C23H22F3NO3/c1-13-19(20-14(2)30-21(28)22(20,29)12-23(13,25)26)9-8-18-7-6-16(11-27-18)15-4-3-5-17(24)10-15/h3-11,13-14,19-20,29H,12H2,1-2H3/b9-8+/t13-,14+,19-,20?,22-/s2
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3n/an/an/an/an/an/a7.5n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Thrombin receptor antagonists were screened using a modification of the thrombin receptor radioligand binding assay of Ahn et al. (Ahn et al., Mol. P...


US Patent US9340530 (2016)


BindingDB Entry DOI: 10.7270/Q2K35SJH
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398685
PNG
(CHEMBL2178145)
Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)C(=O)c1ccccc1)c1cc(cs1)-c1cccc(c1)C#N |r,c:3|
Show InChI InChI=1S/C25H21N5O2S/c1-29-23(32)20-13-30(22(31)17-7-3-2-4-8-17)15-25(20,28-24(29)27)21-11-19(14-33-21)18-9-5-6-16(10-18)12-26/h2-11,14,20H,13,15H2,1H3,(H2,27,28)/t20-,25-/m0/s1
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 55: 9331-45 (2012)


Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398690
PNG
(CHEMBL2178712)
Show SMILES COc1cccnc1N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1cc(cs1)-c1cccc(c1)C#N |r,c:17|
Show InChI InChI=1S/C24H22N6O2S/c1-29-22(31)18-12-30(21-19(32-2)7-4-8-27-21)14-24(18,28-23(29)26)20-10-17(13-33-20)16-6-3-5-15(9-16)11-25/h3-10,13,18H,12,14H2,1-2H3,(H2,26,28)/t18-,24-/m0/s1
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 55: 9331-45 (2012)


Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM230675
PNG
(US9340530, 13)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3cccc(F)c3)C12)C(=O)NCCO |r|
Show InChI InChI=1/C26H27F3N2O4/c1-15-21(9-8-20-7-6-18(13-31-20)17-4-3-5-19(27)12-17)22-16(2)35-24(34)25(22,14-26(15,28)29)23(33)30-10-11-32/h3-9,12-13,15-16,21-22,32H,10-11,14H2,1-2H3,(H,30,33)/b9-8+/t15-,16+,21-,22?,25+/s2
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3n/an/an/an/an/an/a7.5n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Thrombin receptor antagonists were screened using a modification of the thrombin receptor radioligand binding assay of Ahn et al. (Ahn et al., Mol. P...


US Patent US9340530 (2016)


BindingDB Entry DOI: 10.7270/Q2K35SJH
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM230664
PNG
(US9340530, 2)
Show SMILES C[C@H]1OC(=O)C2CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3cccc(F)c3)C12 |r|
Show InChI InChI=1/C23H22F3NO2/c1-13-19(21-14(2)29-22(28)20(21)11-23(13,25)26)9-8-18-7-6-16(12-27-18)15-4-3-5-17(24)10-15/h3-10,12-14,19-21H,11H2,1-2H3/b9-8+/t13-,14+,19-,20?,21?/s2
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3n/an/an/an/an/an/a7.5n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Thrombin receptor antagonists were screened using a modification of the thrombin receptor radioligand binding assay of Ahn et al. (Ahn et al., Mol. P...


US Patent US9340530 (2016)


BindingDB Entry DOI: 10.7270/Q2K35SJH
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398693
PNG
(CHEMBL2178718)
Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ncc(F)cn1)c1cc(cs1)-c1cccc(c1)C#N |r,c:3|
Show InChI InChI=1S/C22H18FN7OS/c1-29-19(31)17-10-30(21-26-8-16(23)9-27-21)12-22(17,28-20(29)25)18-6-15(11-32-18)14-4-2-3-13(5-14)7-24/h2-6,8-9,11,17H,10,12H2,1H3,(H2,25,28)/t17-,22-/m0/s1
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4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...


J Med Chem 59: 3231-48 (2016)


BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398693
PNG
(CHEMBL2178718)
Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ncc(F)cn1)c1cc(cs1)-c1cccc(c1)C#N |r,c:3|
Show InChI InChI=1S/C22H18FN7OS/c1-29-19(31)17-10-30(21-26-8-16(23)9-27-21)12-22(17,28-20(29)25)18-6-15(11-32-18)14-4-2-3-13(5-14)7-24/h2-6,8-9,11,17H,10,12H2,1H3,(H2,25,28)/t17-,22-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 55: 9331-45 (2012)


Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM102956
PNG
(US8541427, 27)
Show SMILES COc1nc(nc(OC)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1ccc(F)cc1 |r,c:20|
Show InChI InChI=1S/C19H20F2N6O3/c1-26-16(28)12-8-27(18-23-14(29-2)13(21)15(24-18)30-3)9-19(12,25-17(26)22)10-4-6-11(20)7-5-10/h4-7,12H,8-9H2,1-3H3,(H2,22,25)/t12-,19+/m0/s1
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4.40 -48.5 61.5n/an/an/an/an/a30



Merck, Sharp & Dohme, Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monit...


US Patent US8541427 (2013)


BindingDB Entry DOI: 10.7270/Q26D5RN4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM102949
PNG
(US8541427, 20)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1ccc(F)cc1Cl |r,c:19|
Show InChI InChI=1S/C19H19ClF2N6O2/c1-9-14(22)15(30-3)25-18(24-9)28-7-12-16(29)27(2)17(23)26-19(12,8-28)11-5-4-10(21)6-13(11)20/h4-6,12H,7-8H2,1-3H3,(H2,23,26)/t12-,19+/m0/s1
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4.5 -48.4 9.5n/an/an/an/an/a30



Merck, Sharp & Dohme, Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monit...


US Patent US8541427 (2013)


BindingDB Entry DOI: 10.7270/Q26D5RN4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM9488
PNG
(US8541427, 1)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(=N)N[C@]2(C1)c1ccc(F)cc1F |r|
Show InChI InChI=1/C19H19F3N6O2/c1-9-14(22)15(30-3)25-18(24-9)28-7-12-16(29)27(2)17(23)26-19(12,8-28)11-5-4-10(20)6-13(11)21/h4-6,12H,7-8H2,1-3H3,(H2,23,26)/t12-,19+/s2
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4.70n/a 14n/an/an/an/an/an/a



Merck, Sharp & Dohme, Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monit...


US Patent US8541427 (2013)


BindingDB Entry DOI: 10.7270/Q26D5RN4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM102950
PNG
(US8541427, 21)
Show SMILES COc1nc(nc(C2CC2)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1ccc(F)cc1 |r,c:22|
Show InChI InChI=1S/C21H22F2N6O2/c1-28-18(30)14-9-29(20-25-16(11-3-4-11)15(23)17(26-20)31-2)10-21(14,27-19(28)24)12-5-7-13(22)8-6-12/h5-8,11,14H,3-4,9-10H2,1-2H3,(H2,24,27)/t14-,21+/m0/s1
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4.80 -48.3 50n/an/an/an/an/a30



Merck, Sharp & Dohme, Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monit...


US Patent US8541427 (2013)


BindingDB Entry DOI: 10.7270/Q26D5RN4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM9488
PNG
(US8541427, 1)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(=N)N[C@]2(C1)c1ccc(F)cc1F |r|
Show InChI InChI=1/C19H19F3N6O2/c1-9-14(22)15(30-3)25-18(24-9)28-7-12-16(29)27(2)17(23)26-19(12,8-28)11-5-4-10(20)6-13(11)21/h4-6,12H,7-8H2,1-3H3,(H2,23,26)/t12-,19+/s2
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5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...


J Med Chem 59: 3231-48 (2016)


BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM102961
PNG
(US8541427, 32)
Show SMILES CCc1nc(nc(OC)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1ccc(F)cc1F |r,c:20|
Show InChI InChI=1S/C20H21F3N6O2/c1-4-14-15(23)16(31-3)26-19(25-14)29-8-12-17(30)28(2)18(24)27-20(12,9-29)11-6-5-10(21)7-13(11)22/h5-7,12H,4,8-9H2,1-3H3,(H2,24,27)/t12-,20+/m0/s1
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5.30 -48.0 26n/an/an/an/an/a30



Merck, Sharp & Dohme, Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monit...


US Patent US8541427 (2013)


BindingDB Entry DOI: 10.7270/Q26D5RN4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM102951
PNG
(US8541427, 22)
Show SMILES CCc1nc(nc(OC)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1cc(F)c(F)cc1F |r,c:20|
Show InChI InChI=1S/C20H20F4N6O2/c1-4-14-15(24)16(32-3)27-19(26-14)30-7-10-17(31)29(2)18(25)28-20(10,8-30)9-5-12(22)13(23)6-11(9)21/h5-6,10H,4,7-8H2,1-3H3,(H2,25,28)/t10-,20+/m0/s1
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5.60 -47.9 18n/an/an/an/an/a30



Merck, Sharp & Dohme, Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monit...


US Patent US8541427 (2013)


BindingDB Entry DOI: 10.7270/Q26D5RN4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM102938
PNG
(US8541427, 9)
Show SMILES COc1nc(nc(OC)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1cc(F)ccc1F |r,c:20|
Show InChI InChI=1S/C19H19F3N6O3/c1-27-16(29)11-7-28(18-24-14(30-2)13(22)15(25-18)31-3)8-19(11,26-17(27)23)10-6-9(20)4-5-12(10)21/h4-6,11H,7-8H2,1-3H3,(H2,23,26)/t11-,19+/m0/s1
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5.60 -47.9 66n/an/an/an/an/a30



Merck, Sharp & Dohme, Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monit...


US Patent US8541427 (2013)


BindingDB Entry DOI: 10.7270/Q26D5RN4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM102963
PNG
(US8541427, 34)
Show SMILES COc1nc(nc(C2CC2)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1cc(F)ccc1F |r,c:22|
Show InChI InChI=1S/C21H21F3N6O2/c1-29-18(31)13-8-30(20-26-16(10-3-4-10)15(24)17(27-20)32-2)9-21(13,28-19(29)25)12-7-11(22)5-6-14(12)23/h5-7,10,13H,3-4,8-9H2,1-2H3,(H2,25,28)/t13-,21+/m0/s1
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5.60 -47.9 86n/an/an/an/an/a30



Merck, Sharp & Dohme, Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monit...


US Patent US8541427 (2013)


BindingDB Entry DOI: 10.7270/Q26D5RN4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM102945
PNG
(US8541427, 16)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1ccccc1F |r,c:19|
Show InChI InChI=1S/C19H20F2N6O2/c1-10-14(21)15(29-3)24-18(23-10)27-8-12-16(28)26(2)17(22)25-19(12,9-27)11-6-4-5-7-13(11)20/h4-7,12H,8-9H2,1-3H3,(H2,22,25)/t12-,19+/m0/s1
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6 -47.7 16.5n/an/an/an/an/a30



Merck, Sharp & Dohme, Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monit...


US Patent US8541427 (2013)


BindingDB Entry DOI: 10.7270/Q26D5RN4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398687
PNG
(CHEMBL2178714)
Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ccc(F)cn1)c1cc(cs1)-c1cccc(c1)C#N |r,c:3|
Show InChI InChI=1S/C23H19FN6OS/c1-29-21(31)18-11-30(20-6-5-17(24)10-27-20)13-23(18,28-22(29)26)19-8-16(12-32-19)15-4-2-3-14(7-15)9-25/h2-8,10,12,18H,11,13H2,1H3,(H2,26,28)/t18-,23-/m0/s1
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6n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 55: 9331-45 (2012)


Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398689
PNG
(CHEMBL2178713)
Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ncccc1C#N)c1cc(cs1)-c1cccc(c1)C#N |r,c:3|
Show InChI InChI=1S/C24H19N7OS/c1-30-22(32)19-12-31(21-17(11-26)6-3-7-28-21)14-24(19,29-23(30)27)20-9-18(13-33-20)16-5-2-4-15(8-16)10-25/h2-9,13,19H,12,14H2,1H3,(H2,27,29)/t19-,24-/m0/s1
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6n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...


J Med Chem 59: 3231-48 (2016)


BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM102945
PNG
(US8541427, 16)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1ccccc1F |r,c:19|
Show InChI InChI=1S/C19H20F2N6O2/c1-10-14(21)15(29-3)24-18(23-10)27-8-12-16(28)26(2)17(22)25-19(12,9-27)11-6-4-5-7-13(11)20/h4-7,12H,8-9H2,1-3H3,(H2,22,25)/t12-,19+/m0/s1
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6n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...


J Med Chem 59: 3231-48 (2016)


BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398689
PNG
(CHEMBL2178713)
Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ncccc1C#N)c1cc(cs1)-c1cccc(c1)C#N |r,c:3|
Show InChI InChI=1S/C24H19N7OS/c1-30-22(32)19-12-31(21-17(11-26)6-3-7-28-21)14-24(19,29-23(30)27)20-9-18(13-33-20)16-5-2-4-15(8-16)10-25/h2-9,13,19H,12,14H2,1H3,(H2,27,29)/t19-,24-/m0/s1
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6n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 55: 9331-45 (2012)


Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM102959
PNG
(US8541427, 30)
Show SMILES CCc1nc(nc(OC)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1ccc(F)cc1 |r,c:20|
Show InChI InChI=1S/C20H22F2N6O2/c1-4-14-15(22)16(30-3)25-19(24-14)28-9-13-17(29)27(2)18(23)26-20(13,10-28)11-5-7-12(21)8-6-11/h5-8,13H,4,9-10H2,1-3H3,(H2,23,26)/t13-,20+/m0/s1
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6.10 -47.7 22n/an/an/an/an/a30



Merck, Sharp & Dohme, Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monit...


US Patent US8541427 (2013)


BindingDB Entry DOI: 10.7270/Q26D5RN4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM102944
PNG
(US8541427, 15 | US8541427, 206 | US8541427, 44 | U...)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1cc(F)ccc1F |r,c:19|
Show InChI InChI=1S/C19H19F3N6O2/c1-9-14(22)15(30-3)25-18(24-9)28-7-12-16(29)27(2)17(23)26-19(12,8-28)11-6-10(20)4-5-13(11)21/h4-6,12H,7-8H2,1-3H3,(H2,23,26)/t12-,19+/m0/s1
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6.10 -47.7 25n/an/an/an/an/a30



Merck, Sharp & Dohme, Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monit...


US Patent US8541427 (2013)


BindingDB Entry DOI: 10.7270/Q26D5RN4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM102964
PNG
(US8541427, 35)
Show SMILES COc1nc(nc(C2CC2)c1Cl)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1cc(F)ccc1F |r,c:22|
Show InChI InChI=1S/C21H21ClF2N6O2/c1-29-18(31)13-8-30(20-26-16(10-3-4-10)15(22)17(27-20)32-2)9-21(13,28-19(29)25)12-7-11(23)5-6-14(12)24/h5-7,10,13H,3-4,8-9H2,1-2H3,(H2,25,28)/t13-,21+/m0/s1
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6.5 -47.5 90n/an/an/an/an/a30



Merck, Sharp & Dohme, Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monit...


US Patent US8541427 (2013)


BindingDB Entry DOI: 10.7270/Q26D5RN4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM102948
PNG
(US8541427, 19)
Show SMILES COc1nc(nc(C2CC2)c1Cl)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1ccc(F)cc1F |r,c:22|
Show InChI InChI=1S/C21H21ClF2N6O2/c1-29-18(31)13-8-30(20-26-16(10-3-4-10)15(22)17(27-20)32-2)9-21(13,28-19(29)25)12-6-5-11(23)7-14(12)24/h5-7,10,13H,3-4,8-9H2,1-2H3,(H2,25,28)/t13-,21+/m0/s1
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6.80 -47.4 117n/an/an/an/an/a30



Merck, Sharp & Dohme, Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monit...


US Patent US8541427 (2013)


BindingDB Entry DOI: 10.7270/Q26D5RN4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM102960
PNG
(US8541427, 31)
Show SMILES CCc1nc(nc(OC)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1cc(F)ccc1F |r,c:20|
Show InChI InChI=1S/C20H21F3N6O2/c1-4-14-15(23)16(31-3)26-19(25-14)29-8-12-17(30)28(2)18(24)27-20(12,9-29)11-7-10(21)5-6-13(11)22/h5-7,12H,4,8-9H2,1-3H3,(H2,24,27)/t12-,20+/m0/s1
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6.90 -47.4 31n/an/an/an/an/a30



Merck, Sharp & Dohme, Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monit...


US Patent US8541427 (2013)


BindingDB Entry DOI: 10.7270/Q26D5RN4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM102946
PNG
(US8541427, 17)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1ccc(F)cc1 |r,c:19|
Show InChI InChI=1S/C19H20F2N6O2/c1-10-14(21)15(29-3)24-18(23-10)27-8-13-16(28)26(2)17(22)25-19(13,9-27)11-4-6-12(20)7-5-11/h4-7,13H,8-9H2,1-3H3,(H2,22,25)/t13-,19+/m0/s1
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7n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...


J Med Chem 59: 3231-48 (2016)


BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398695
PNG
(CHEMBL2178719)
Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ncc(Cl)cn1)c1cc(cs1)-c1cccc(c1)C#N |r,c:3|
Show InChI InChI=1S/C22H18ClN7OS/c1-29-19(31)17-10-30(21-26-8-16(23)9-27-21)12-22(17,28-20(29)25)18-6-15(11-32-18)14-4-2-3-13(5-14)7-24/h2-6,8-9,11,17H,10,12H2,1H3,(H2,25,28)/t17-,22-/m0/s1
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7n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 55: 9331-45 (2012)


Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM102946
PNG
(US8541427, 17)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1ccc(F)cc1 |r,c:19|
Show InChI InChI=1S/C19H20F2N6O2/c1-10-14(21)15(29-3)24-18(23-10)27-8-13-16(28)26(2)17(22)25-19(13,9-27)11-4-6-12(20)7-5-11/h4-7,13H,8-9H2,1-3H3,(H2,22,25)/t13-,19+/m0/s1
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7.30 -47.2 16n/an/an/an/an/a30



Merck, Sharp & Dohme, Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monit...


US Patent US8541427 (2013)


BindingDB Entry DOI: 10.7270/Q26D5RN4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM102944
PNG
(US8541427, 15 | US8541427, 206 | US8541427, 44 | U...)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1cc(F)ccc1F |r,c:19|
Show InChI InChI=1S/C19H19F3N6O2/c1-9-14(22)15(30-3)25-18(24-9)28-7-12-16(29)27(2)17(23)26-19(12,8-28)11-6-10(20)4-5-13(11)21/h4-6,12H,7-8H2,1-3H3,(H2,23,26)/t12-,19+/m0/s1
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7.30 -47.2 23n/an/an/an/an/a30



Merck, Sharp & Dohme, Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monit...


US Patent US8541427 (2013)


BindingDB Entry DOI: 10.7270/Q26D5RN4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM102937
PNG
(US8541427, 8)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1cc(F)c(F)cc1F |r,c:19|
Show InChI InChI=1S/C19H18F4N6O2/c1-8-14(23)15(31-3)26-18(25-8)29-6-10-16(30)28(2)17(24)27-19(10,7-29)9-4-12(21)13(22)5-11(9)20/h4-5,10H,6-7H2,1-3H3,(H2,24,27)/t10-,19+/m0/s1
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7.70 -47.1 35n/an/an/an/an/a30



Merck, Sharp & Dohme, Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monit...


US Patent US8541427 (2013)


BindingDB Entry DOI: 10.7270/Q26D5RN4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398691
PNG
(CHEMBL2178153)
Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ccccn1)c1cc(cs1)-c1cccc(c1)C#N |r,c:3|
Show InChI InChI=1S/C23H20N6OS/c1-28-21(30)18-12-29(20-7-2-3-8-26-20)14-23(18,27-22(28)25)19-10-17(13-31-19)16-6-4-5-15(9-16)11-24/h2-10,13,18H,12,14H2,1H3,(H2,25,27)/t18-,23-/m0/s1
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8n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 55: 9331-45 (2012)


Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM102937
PNG
(US8541427, 8)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1cc(F)c(F)cc1F |r,c:19|
Show InChI InChI=1S/C19H18F4N6O2/c1-8-14(23)15(31-3)26-18(25-8)29-6-10-16(30)28(2)17(24)27-19(10,7-29)9-4-12(21)13(22)5-11(9)20/h4-5,10H,6-7H2,1-3H3,(H2,24,27)/t10-,19+/m0/s1
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8n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...


J Med Chem 59: 3231-48 (2016)


BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM102944
PNG
(US8541427, 15 | US8541427, 206 | US8541427, 44 | U...)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1cc(F)ccc1F |r,c:19|
Show InChI InChI=1S/C19H19F3N6O2/c1-9-14(22)15(30-3)25-18(24-9)28-7-12-16(29)27(2)17(23)26-19(12,8-28)11-6-10(20)4-5-13(11)21/h4-6,12H,7-8H2,1-3H3,(H2,23,26)/t12-,19+/m0/s1
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8.5 -46.8 28n/an/an/an/an/a30



Merck, Sharp & Dohme, Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monit...


US Patent US8541427 (2013)


BindingDB Entry DOI: 10.7270/Q26D5RN4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM9489
PNG
(US8541427, 2)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(=N)N[C@]2(C1)c1cc(F)ccc1Cl |r|
Show InChI InChI=1/C19H19ClF2N6O2/c1-9-14(22)15(30-3)25-18(24-9)28-7-12-16(29)27(2)17(23)26-19(12,8-28)11-6-10(21)4-5-13(11)20/h4-6,12H,7-8H2,1-3H3,(H2,23,26)/t12-,19+/s2
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8.90n/a 42n/an/an/an/an/an/a



Merck, Sharp & Dohme, Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monit...


US Patent US8541427 (2013)


BindingDB Entry DOI: 10.7270/Q26D5RN4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM102944
PNG
(US8541427, 15 | US8541427, 206 | US8541427, 44 | U...)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1cc(F)ccc1F |r,c:19|
Show InChI InChI=1S/C19H19F3N6O2/c1-9-14(22)15(30-3)25-18(24-9)28-7-12-16(29)27(2)17(23)26-19(12,8-28)11-6-10(20)4-5-13(11)21/h4-6,12H,7-8H2,1-3H3,(H2,23,26)/t12-,19+/m0/s1
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9n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...


J Med Chem 59: 3231-48 (2016)


BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398694
PNG
(CHEMBL2178143)
Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ncc(C)cn1)c1cc(cs1)-c1cccc(c1)C#N |r,c:3|
Show InChI InChI=1S/C23H21N7OS/c1-14-9-26-22(27-10-14)30-11-18-20(31)29(2)21(25)28-23(18,13-30)19-7-17(12-32-19)16-5-3-4-15(6-16)8-24/h3-7,9-10,12,18H,11,13H2,1-2H3,(H2,25,28)/t18-,23-/m0/s1
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9n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 55: 9331-45 (2012)


Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM102968
PNG
(US8541427, 39 racemic)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1ccc(F)c(Cl)c1F |r,c:19|
Show InChI InChI=1S/C19H18ClF3N6O2/c1-8-13(22)15(31-3)26-18(25-8)29-6-10-16(30)28(2)17(24)27-19(10,7-29)9-4-5-11(21)12(20)14(9)23/h4-5,10H,6-7H2,1-3H3,(H2,24,27)/t10-,19+/m0/s1
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9.20 -46.6 40n/an/an/an/an/a30



Merck, Sharp & Dohme, Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monit...


US Patent US8541427 (2013)


BindingDB Entry DOI: 10.7270/Q26D5RN4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM102947
PNG
(US8541427, 18)
Show SMILES COc1nc(nc(C)c1Cl)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1ccccc1F |r,c:19|
Show InChI InChI=1S/C19H20ClFN6O2/c1-10-14(20)15(29-3)24-18(23-10)27-8-12-16(28)26(2)17(22)25-19(12,9-27)11-6-4-5-7-13(11)21/h4-7,12H,8-9H2,1-3H3,(H2,22,25)/t12-,19+/m0/s1
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9.30 -46.6 32n/an/an/an/an/a30



Merck, Sharp & Dohme, Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monit...


US Patent US8541427 (2013)


BindingDB Entry DOI: 10.7270/Q26D5RN4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50164509
PNG
(CHEMBL3798199)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1ccc(Cl)s1)c1nc(C)c(F)c(OC)n1 |r|
Show InChI InChI=1/C17H18ClFN6O2S/c1-8-12(19)13(27-3)22-16(21-8)25-6-9-14(26)24(2)15(20)23-17(9,7-25)10-4-5-11(18)28-10/h4-5,9H,6-7H2,1-3H3,(H2,20,23)/t9-,17-/s2
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10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...


J Med Chem 59: 3231-48 (2016)


BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398696
PNG
(CHEMBL2178717)
Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ncccn1)c1cc(cs1)-c1cccc(c1)C#N |r,c:3|
Show InChI InChI=1S/C22H19N7OS/c1-28-19(30)17-11-29(21-25-6-3-7-26-21)13-22(17,27-20(28)24)18-9-16(12-31-18)15-5-2-4-14(8-15)10-23/h2-9,12,17H,11,13H2,1H3,(H2,24,27)/t17-,22-/m0/s1
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11n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 55: 9331-45 (2012)


Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50164508
PNG
(CHEMBL3797321)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1ccc(Cl)s1)c1nc(CC)c(F)c(OC)n1 |r|
Show InChI InChI=1/C18H20ClFN6O2S/c1-4-10-13(20)14(28-3)23-17(22-10)26-7-9-15(27)25(2)16(21)24-18(9,8-26)11-5-6-12(19)29-11/h5-6,9H,4,7-8H2,1-3H3,(H2,21,24)/t9-,18-/s2
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11n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...


J Med Chem 59: 3231-48 (2016)


BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM102971
PNG
(US8541427, 42)
Show SMILES COc1nc(nc(c1F)C(C)(F)F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1ccc(F)cc1F |r,c:22|
Show InChI InChI=1S/C20H19F5N6O2/c1-19(24,25)14-13(23)15(33-3)28-18(27-14)31-7-11-16(32)30(2)17(26)29-20(11,8-31)10-5-4-9(21)6-12(10)22/h4-6,11H,7-8H2,1-3H3,(H2,26,29)/t11-,20+/m0/s1
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11 -46.2n/an/an/an/an/an/a30



Merck, Sharp & Dohme, Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monit...


US Patent US8541427 (2013)


BindingDB Entry DOI: 10.7270/Q26D5RN4
More data for this
Ligand-Target Pair
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