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Compile Data Set for Download or QSAR

Found 260 hits with Last Name = 'cox' and Initial = 'aa'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM50033406
PNG
(CHEMBL3357658)
Show SMILES CN1C(N)=N[C@@]2([C@H]3OCCC[C@]3(C)Oc3ccc(cc23)-c2cccnc2F)C1=O
Show InChI InChI=1S/C21H21FN4O3/c1-20-8-4-10-28-17(20)21(18(27)26(2)19(23)25-21)14-11-12(6-7-15(14)29-20)13-5-3-9-24-16(13)22/h3,5-7,9,11,17H,4,8,10H2,1-2H3,(H2,23,25)/t17-,20-,21-/m0/s1
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n/an/a 5.70n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells expressing swedish double mutant APP assessed as amyloid beta (1 to 40) peptide level after 7 hrs by HTRF assay


J Med Chem 57: 10112-29 (2014)


Article DOI: 10.1021/jm5015132
BindingDB Entry DOI: 10.7270/Q2348N0T
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50448549
PNG
(CHEMBL3127106)
Show SMILES CN1C(N)=N[C@@]2([C@H]3COCC[C@@H]3Oc3ccc(cc23)-c2cccnc2F)C1=O
Show InChI InChI=1S/C20H19FN4O3/c1-25-18(26)20(24-19(25)22)13-9-11(12-3-2-7-23-17(12)21)4-5-15(13)28-16-6-8-27-10-14(16)20/h2-5,7,9,14,16H,6,8,10H2,1H3,(H2,22,24)/t14-,16-,20-/m0/s1
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n/an/a 9.90n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells expressing swedish double mutant APP assessed as amyloid beta (1 to 40) peptide level after 7 hrs by HTRF assay


J Med Chem 57: 10112-29 (2014)


Article DOI: 10.1021/jm5015132
BindingDB Entry DOI: 10.7270/Q2348N0T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432537
PNG
(CHEMBL2349506)
Show SMILES CC#Cc1cncc(c1)-c1ccc2OC(C)(C)CC3(N=C(N)N(C)C3=O)c2c1
Show InChI InChI=1S/C22H22N4O2/c1-5-6-14-9-16(12-24-11-14)15-7-8-18-17(10-15)22(13-21(2,3)28-18)19(27)26(4)20(23)25-22/h7-12H,13H2,1-4H3,(H2,23,25)
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n/an/a 10n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly...


J Med Chem 56: 3379-403 (2013)


Article DOI: 10.1021/jm4002154
BindingDB Entry DOI: 10.7270/Q2JD4Z52
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50033408
PNG
(CHEMBL3357656)
Show SMILES CN1C(N)=N[C@@]2([C@H]3OCCC[C@@H]3Oc3ccc(cc23)-c2cccnc2F)C1=O
Show InChI InChI=1S/C20H19FN4O3/c1-25-18(26)20(24-19(25)22)13-10-11(12-4-2-8-23-17(12)21)6-7-14(13)28-15-5-3-9-27-16(15)20/h2,4,6-8,10,15-16H,3,5,9H2,1H3,(H2,22,24)/t15-,16-,20-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells expressing swedish double mutant APP assessed as amyloid beta (1 to 40) peptide level after 7 hrs by HTRF assay


J Med Chem 57: 10112-29 (2014)


Article DOI: 10.1021/jm5015132
BindingDB Entry DOI: 10.7270/Q2348N0T
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50033406
PNG
(CHEMBL3357658)
Show SMILES CN1C(N)=N[C@@]2([C@H]3OCCC[C@]3(C)Oc3ccc(cc23)-c2cccnc2F)C1=O
Show InChI InChI=1S/C21H21FN4O3/c1-20-8-4-10-28-17(20)21(18(27)26(2)19(23)25-21)14-11-12(6-7-15(14)29-20)13-5-3-9-24-16(13)22/h3,5-7,9,11,17H,4,8,10H2,1-2H3,(H2,23,25)/t17-,20-,21-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant human BACE1 expressed in CHO cells assessed as uncleaved biotinylated sAPP after 2 hrs by HTRF assay


J Med Chem 57: 10112-29 (2014)


Article DOI: 10.1021/jm5015132
BindingDB Entry DOI: 10.7270/Q2348N0T
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432512
PNG
(CHEMBL2349468)
Show SMILES CN1C(N)=N[C@@]2(CC(C)(C)Cc3ccc(cc23)-c2cccc(c2)C#N)C1=O
Show InChI InChI=1S/C22H22N4O/c1-21(2)11-17-8-7-16(15-6-4-5-14(9-15)12-23)10-18(17)22(13-21)19(27)26(3)20(24)25-22/h4-10H,11,13H2,1-3H3,(H2,24,25)/t22-/m1/s1
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n/an/a 18n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly...


J Med Chem 56: 3379-403 (2013)


Article DOI: 10.1021/jm4002154
BindingDB Entry DOI: 10.7270/Q2JD4Z52
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432513
PNG
(CHEMBL2349467)
Show SMILES CN1C(N)=N[C@@]2(CC(C)(C)Oc3ccc(cc23)-c2cncc(Cl)c2)C1=O
Show InChI InChI=1S/C19H19ClN4O2/c1-18(2)10-19(16(25)24(3)17(21)23-19)14-7-11(4-5-15(14)26-18)12-6-13(20)9-22-8-12/h4-9H,10H2,1-3H3,(H2,21,23)/t19-/m1/s1
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n/an/a 19n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly...


J Med Chem 56: 3379-403 (2013)


Article DOI: 10.1021/jm4002154
BindingDB Entry DOI: 10.7270/Q2JD4Z52
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50432520
PNG
(CHEMBL2349486)
Show SMILES CC(=O)N1CCC(CN2C(N)=NC3(CC(C)(C)Oc4ccc(cc34)-c3cccc(Cl)c3)C2=O)CC1
Show InChI InChI=1S/C27H31ClN4O3/c1-17(33)31-11-9-18(10-12-31)15-32-24(34)27(30-25(32)29)16-26(2,3)35-23-8-7-20(14-22(23)27)19-5-4-6-21(28)13-19/h4-8,13-14,18H,9-12,15-16H2,1-3H3,(H2,29,30)
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n/an/a 21n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of human spleen cathepsin D using 5-FAM/QXL as peptide substrate after 1 hr by FRET assay


J Med Chem 56: 3379-403 (2013)


Article DOI: 10.1021/jm4002154
BindingDB Entry DOI: 10.7270/Q2JD4Z52
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432528
PNG
(CHEMBL2349477)
Show SMILES CN1C(N)=NC2(CC(C)(C)Sc3ccc(cc23)-c2cncc(Cl)c2)C1=O
Show InChI InChI=1S/C19H19ClN4OS/c1-18(2)10-19(16(25)24(3)17(21)23-19)14-7-11(4-5-15(14)26-18)12-6-13(20)9-22-8-12/h4-9H,10H2,1-3H3,(H2,21,23)
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n/an/a 22n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly...


J Med Chem 56: 3379-403 (2013)


Article DOI: 10.1021/jm4002154
BindingDB Entry DOI: 10.7270/Q2JD4Z52
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432520
PNG
(CHEMBL2349486)
Show SMILES CC(=O)N1CCC(CN2C(N)=NC3(CC(C)(C)Oc4ccc(cc34)-c3cccc(Cl)c3)C2=O)CC1
Show InChI InChI=1S/C27H31ClN4O3/c1-17(33)31-11-9-18(10-12-31)15-32-24(34)27(30-25(32)29)16-26(2,3)35-23-8-7-20(14-22(23)27)19-5-4-6-21(28)13-19/h4-8,13-14,18H,9-12,15-16H2,1-3H3,(H2,29,30)
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n/an/a 22n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly...


J Med Chem 56: 3379-403 (2013)


Article DOI: 10.1021/jm4002154
BindingDB Entry DOI: 10.7270/Q2JD4Z52
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432531
PNG
(CHEMBL2349472)
Show SMILES CN1C(N)=NC2(CC(C)(C)Sc3ccc(cc23)-c2cc(F)cc(Cl)c2)C1=O
Show InChI InChI=1S/C20H19ClFN3OS/c1-19(2)10-20(17(26)25(3)18(23)24-20)15-8-11(4-5-16(15)27-19)12-6-13(21)9-14(22)7-12/h4-9H,10H2,1-3H3,(H2,23,24)
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n/an/a 23n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly...


J Med Chem 56: 3379-403 (2013)


Article DOI: 10.1021/jm4002154
BindingDB Entry DOI: 10.7270/Q2JD4Z52
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432512
PNG
(CHEMBL2349468)
Show SMILES CN1C(N)=N[C@@]2(CC(C)(C)Cc3ccc(cc23)-c2cccc(c2)C#N)C1=O
Show InChI InChI=1S/C22H22N4O/c1-21(2)11-17-8-7-16(15-6-4-5-14(9-15)12-23)10-18(17)22(13-21)19(27)26(3)20(24)25-22/h4-10H,11,13H2,1-3H3,(H2,24,25)/t22-/m1/s1
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n/an/a 23n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly...


J Med Chem 56: 3379-403 (2013)


Article DOI: 10.1021/jm4002154
BindingDB Entry DOI: 10.7270/Q2JD4Z52
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432506
PNG
(CHEMBL2349612)
Show SMILES CN1C(N)=NC2(CC(C)(C)Oc3ccc(cc23)-c2cccc(Cl)c2)C1=O
Show InChI InChI=1S/C20H20ClN3O2/c1-19(2)11-20(17(25)24(3)18(22)23-20)15-10-13(7-8-16(15)26-19)12-5-4-6-14(21)9-12/h4-10H,11H2,1-3H3,(H2,22,23)
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n/an/a 24n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly...


J Med Chem 56: 3379-403 (2013)


Article DOI: 10.1021/jm4002154
BindingDB Entry DOI: 10.7270/Q2JD4Z52
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432530
PNG
(CHEMBL2349473)
Show SMILES CN1C(N)=NC2(CC(C)(C)Cc3ccc(cc23)-c2cc(F)cc(Cl)c2)C1=O
Show InChI InChI=1S/C21H21ClFN3O/c1-20(2)10-13-5-4-12(14-6-15(22)9-16(23)7-14)8-17(13)21(11-20)18(27)26(3)19(24)25-21/h4-9H,10-11H2,1-3H3,(H2,24,25)
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n/an/a 24n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly...


J Med Chem 56: 3379-403 (2013)


Article DOI: 10.1021/jm4002154
BindingDB Entry DOI: 10.7270/Q2JD4Z52
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50033405
PNG
(CHEMBL3357659)
Show SMILES CN1C(N)=N[C@@]2([C@@H]3OCCC[C@@]3(C)Oc3ccc(cc23)-c2cccnc2F)C1=O
Show InChI InChI=1S/C21H21FN4O3/c1-20-8-4-10-28-17(20)21(18(27)26(2)19(23)25-21)14-11-12(6-7-15(14)29-20)13-5-3-9-24-16(13)22/h3,5-7,9,11,17H,4,8,10H2,1-2H3,(H2,23,25)/t17-,20-,21+/m1/s1
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n/an/a 26n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant human BACE1 expressed in CHO cells assessed as uncleaved biotinylated sAPP after 2 hrs by HTRF assay


J Med Chem 57: 10112-29 (2014)


Article DOI: 10.1021/jm5015132
BindingDB Entry DOI: 10.7270/Q2348N0T
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50033400
PNG
(CHEMBL3357664)
Show SMILES C[C@]12CCCO[C@@H]1[C@]1(CSC(N)=N1)c1cc(ccc1O2)-c1cccnc1F
Show InChI InChI=1S/C20H20FN3O2S/c1-19-7-3-9-25-17(19)20(11-27-18(22)24-20)14-10-12(5-6-15(14)26-19)13-4-2-8-23-16(13)21/h2,4-6,8,10,17H,3,7,9,11H2,1H3,(H2,22,24)/t17-,19-,20-/m0/s1
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n/an/a 27n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant human BACE1 expressed in CHO cells assessed as uncleaved biotinylated sAPP after 2 hrs by HTRF assay


J Med Chem 57: 10112-29 (2014)


Article DOI: 10.1021/jm5015132
BindingDB Entry DOI: 10.7270/Q2348N0T
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432501
PNG
(CHEMBL2349617)
Show SMILES CN1C(N)=NC2(CC(C)(C)Oc3ccc(cc23)-c2cc(Cl)cc(Cl)c2)C1=O
Show InChI InChI=1S/C20H19Cl2N3O2/c1-19(2)10-20(17(26)25(3)18(23)24-20)15-8-11(4-5-16(15)27-19)12-6-13(21)9-14(22)7-12/h4-9H,10H2,1-3H3,(H2,23,24)
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n/an/a 28n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly...


J Med Chem 56: 3379-403 (2013)


Article DOI: 10.1021/jm4002154
BindingDB Entry DOI: 10.7270/Q2JD4Z52
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432546
PNG
(CHEMBL2349496)
Show SMILES CN1C(N)=NC2(CC(C)(C)Oc3ccc(cc23)-c2cccc(OC(F)F)c2)C1=O
Show InChI InChI=1S/C21H21F2N3O3/c1-20(2)11-21(17(27)26(3)19(24)25-21)15-10-13(7-8-16(15)29-20)12-5-4-6-14(9-12)28-18(22)23/h4-10,18H,11H2,1-3H3,(H2,24,25)
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n/an/a 28n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly...


J Med Chem 56: 3379-403 (2013)


Article DOI: 10.1021/jm4002154
BindingDB Entry DOI: 10.7270/Q2JD4Z52
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432527
PNG
(CHEMBL2349478)
Show SMILES CN1C(N)=NC2(CC(C)(C)Cc3ccc(cc23)-c2cncc(Cl)c2)C1=O
Show InChI InChI=1S/C20H21ClN4O/c1-19(2)8-13-5-4-12(14-6-15(21)10-23-9-14)7-16(13)20(11-19)17(26)25(3)18(22)24-20/h4-7,9-10H,8,11H2,1-3H3,(H2,22,24)
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n/an/a 30n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly...


J Med Chem 56: 3379-403 (2013)


Article DOI: 10.1021/jm4002154
BindingDB Entry DOI: 10.7270/Q2JD4Z52
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432511
PNG
(CHEMBL2349469)
Show SMILES CN1C(N)=N[C@@]2(CC(C)(C)Cc3ccc(cc23)-c2cccnc2F)C1=O
Show InChI InChI=1S/C20H21FN4O/c1-19(2)10-13-7-6-12(14-5-4-8-23-16(14)21)9-15(13)20(11-19)17(26)25(3)18(22)24-20/h4-9H,10-11H2,1-3H3,(H2,22,24)/t20-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly...


J Med Chem 56: 3379-403 (2013)


Article DOI: 10.1021/jm4002154
BindingDB Entry DOI: 10.7270/Q2JD4Z52
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432513
PNG
(CHEMBL2349467)
Show SMILES CN1C(N)=N[C@@]2(CC(C)(C)Oc3ccc(cc23)-c2cncc(Cl)c2)C1=O
Show InChI InChI=1S/C19H19ClN4O2/c1-18(2)10-19(16(25)24(3)17(21)23-19)14-7-11(4-5-15(14)26-18)12-6-13(20)9-22-8-12/h4-9H,10H2,1-3H3,(H2,21,23)/t19-/m1/s1
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n/an/a 34n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly...


J Med Chem 56: 3379-403 (2013)


Article DOI: 10.1021/jm4002154
BindingDB Entry DOI: 10.7270/Q2JD4Z52
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432497
PNG
(CHEMBL2349491)
Show SMILES CN1C(N)=NC2(CC(C)(C)Oc3ccc(cc23)-c2cc(Cl)ccc2F)C1=O
Show InChI InChI=1S/C20H19ClFN3O2/c1-19(2)10-20(17(26)25(3)18(23)24-20)14-8-11(4-7-16(14)27-19)13-9-12(21)5-6-15(13)22/h4-9H,10H2,1-3H3,(H2,23,24)
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n/an/a 36n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly...


J Med Chem 56: 3379-403 (2013)


Article DOI: 10.1021/jm4002154
BindingDB Entry DOI: 10.7270/Q2JD4Z52
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50033405
PNG
(CHEMBL3357659)
Show SMILES CN1C(N)=N[C@@]2([C@@H]3OCCC[C@@]3(C)Oc3ccc(cc23)-c2cccnc2F)C1=O
Show InChI InChI=1S/C21H21FN4O3/c1-20-8-4-10-28-17(20)21(18(27)26(2)19(23)25-21)14-11-12(6-7-15(14)29-20)13-5-3-9-24-16(13)22/h3,5-7,9,11,17H,4,8,10H2,1-2H3,(H2,23,25)/t17-,20-,21+/m1/s1
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n/an/a 37n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells expressing swedish double mutant APP assessed as amyloid beta (1 to 40) peptide level after 7 hrs by HTRF assay


J Med Chem 57: 10112-29 (2014)


Article DOI: 10.1021/jm5015132
BindingDB Entry DOI: 10.7270/Q2348N0T
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50033399
PNG
(CHEMBL3357665)
Show SMILES C[C@]12CCCO[C@@H]1[C@]1(COC(N)=N1)c1cc(ccc1O2)-c1cncc(Cl)c1
Show InChI InChI=1S/C20H20ClN3O3/c1-19-5-2-6-25-17(19)20(11-26-18(22)24-20)15-8-12(3-4-16(15)27-19)13-7-14(21)10-23-9-13/h3-4,7-10,17H,2,5-6,11H2,1H3,(H2,22,24)/t17-,19-,20-/m0/s1
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n/an/a 37n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells expressing swedish double mutant APP assessed as amyloid beta (1 to 40) peptide level after 7 hrs by HTRF assay


J Med Chem 57: 10112-29 (2014)


Article DOI: 10.1021/jm5015132
BindingDB Entry DOI: 10.7270/Q2348N0T
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432498
PNG
(CHEMBL2349490)
Show SMILES CN1C(N)=NC2(CC(C)(C)Oc3ccc(cc23)-c2cc(F)cc(Cl)c2)C1=O
Show InChI InChI=1S/C20H19ClFN3O2/c1-19(2)10-20(17(26)25(3)18(23)24-20)15-8-11(4-5-16(15)27-19)12-6-13(21)9-14(22)7-12/h4-9H,10H2,1-3H3,(H2,23,24)
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n/an/a 39n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly...


J Med Chem 56: 3379-403 (2013)


Article DOI: 10.1021/jm4002154
BindingDB Entry DOI: 10.7270/Q2JD4Z52
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50033410
PNG
(CHEMBL3357669)
Show SMILES C[C@]12CCCO[C@@H]1[C@]1(COC(N)=N1)c1cc(ccc1O2)-c1cccc(c1)C#N
Show InChI InChI=1S/C22H21N3O3/c1-21-8-3-9-26-19(21)22(13-27-20(24)25-22)17-11-16(6-7-18(17)28-21)15-5-2-4-14(10-15)12-23/h2,4-7,10-11,19H,3,8-9,13H2,1H3,(H2,24,25)/t19-,21-,22-/m0/s1
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n/an/a 39n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells expressing swedish double mutant APP assessed as amyloid beta (1 to 40) peptide level after 7 hrs by HTRF assay


J Med Chem 57: 10112-29 (2014)


Article DOI: 10.1021/jm5015132
BindingDB Entry DOI: 10.7270/Q2348N0T
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50033411
PNG
(CHEMBL3357670)
Show SMILES C[C@]12CCCO[C@@H]1[C@]1(CSC(N)=N1)c1cc(ccc1O2)-c1cccc(c1)C#N
Show InChI InChI=1S/C22H21N3O2S/c1-21-8-3-9-26-19(21)22(13-28-20(24)25-22)17-11-16(6-7-18(17)27-21)15-5-2-4-14(10-15)12-23/h2,4-7,10-11,19H,3,8-9,13H2,1H3,(H2,24,25)/t19-,21-,22-/m0/s1
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n/an/a 41n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant human BACE1 expressed in CHO cells assessed as uncleaved biotinylated sAPP after 2 hrs by HTRF assay


J Med Chem 57: 10112-29 (2014)


Article DOI: 10.1021/jm5015132
BindingDB Entry DOI: 10.7270/Q2348N0T
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50033409
PNG
(CHEMBL3357668)
Show SMILES C[C@]12CCCO[C@@H]1[C@]1(CSC(N)=N1)c1cc(ccc1O2)-c1cc(F)cc(Cl)c1
Show InChI InChI=1S/C21H20ClFN2O2S/c1-20-5-2-6-26-18(20)21(11-28-19(24)25-21)16-9-12(3-4-17(16)27-20)13-7-14(22)10-15(23)8-13/h3-4,7-10,18H,2,5-6,11H2,1H3,(H2,24,25)/t18-,20-,21-/m0/s1
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n/an/a 41n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant human BACE1 expressed in CHO cells assessed as uncleaved biotinylated sAPP after 2 hrs by HTRF assay


J Med Chem 57: 10112-29 (2014)


Article DOI: 10.1021/jm5015132
BindingDB Entry DOI: 10.7270/Q2348N0T
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50033410
PNG
(CHEMBL3357669)
Show SMILES C[C@]12CCCO[C@@H]1[C@]1(COC(N)=N1)c1cc(ccc1O2)-c1cccc(c1)C#N
Show InChI InChI=1S/C22H21N3O3/c1-21-8-3-9-26-19(21)22(13-27-20(24)25-22)17-11-16(6-7-18(17)28-21)15-5-2-4-14(10-15)12-23/h2,4-7,10-11,19H,3,8-9,13H2,1H3,(H2,24,25)/t19-,21-,22-/m0/s1
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n/an/a 45n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant human BACE1 expressed in CHO cells assessed as uncleaved biotinylated sAPP after 2 hrs by HTRF assay


J Med Chem 57: 10112-29 (2014)


Article DOI: 10.1021/jm5015132
BindingDB Entry DOI: 10.7270/Q2348N0T
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432529
PNG
(CHEMBL2349474)
Show SMILES CN1C(N)=NC2(CC(C)(C)Sc3ccc(cc23)-c2cccc(c2)C#N)C1=O
Show InChI InChI=1S/C21H20N4OS/c1-20(2)12-21(18(26)25(3)19(23)24-21)16-10-15(7-8-17(16)27-20)14-6-4-5-13(9-14)11-22/h4-10H,12H2,1-3H3,(H2,23,24)
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n/an/a 47n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly...


J Med Chem 56: 3379-403 (2013)


Article DOI: 10.1021/jm4002154
BindingDB Entry DOI: 10.7270/Q2JD4Z52
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432510
PNG
(CHEMBL2349470)
Show SMILES CN1C(N)=N[C@@]2(CC(C)(C)Cc3ccc(cc23)-c2cncnc2)C1=O
Show InChI InChI=1S/C19H21N5O/c1-18(2)7-13-5-4-12(14-8-21-11-22-9-14)6-15(13)19(10-18)16(25)24(3)17(20)23-19/h4-6,8-9,11H,7,10H2,1-3H3,(H2,20,23)/t19-/m1/s1
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n/an/a 48n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly...


J Med Chem 56: 3379-403 (2013)


Article DOI: 10.1021/jm4002154
BindingDB Entry DOI: 10.7270/Q2JD4Z52
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50033408
PNG
(CHEMBL3357656)
Show SMILES CN1C(N)=N[C@@]2([C@H]3OCCC[C@@H]3Oc3ccc(cc23)-c2cccnc2F)C1=O
Show InChI InChI=1S/C20H19FN4O3/c1-25-18(26)20(24-19(25)22)13-10-11(12-4-2-8-23-17(12)21)6-7-14(13)28-15-5-3-9-27-16(15)20/h2,4,6-8,10,15-16H,3,5,9H2,1H3,(H2,22,24)/t15-,16-,20-/m0/s1
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n/an/a 48n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant human BACE1 expressed in CHO cells assessed as uncleaved biotinylated sAPP after 2 hrs by HTRF assay


J Med Chem 57: 10112-29 (2014)


Article DOI: 10.1021/jm5015132
BindingDB Entry DOI: 10.7270/Q2348N0T
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50033398
PNG
(CHEMBL3357666)
Show SMILES C[C@]12CCCO[C@@H]1[C@]1(CSC(N)=N1)c1cc(ccc1O2)-c1cncc(Cl)c1
Show InChI InChI=1S/C20H20ClN3O2S/c1-19-5-2-6-25-17(19)20(11-27-18(22)24-20)15-8-12(3-4-16(15)26-19)13-7-14(21)10-23-9-13/h3-4,7-10,17H,2,5-6,11H2,1H3,(H2,22,24)/t17-,19-,20-/m0/s1
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n/an/a 48n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells expressing swedish double mutant APP assessed as amyloid beta (1 to 40) peptide level after 7 hrs by HTRF assay


J Med Chem 57: 10112-29 (2014)


Article DOI: 10.1021/jm5015132
BindingDB Entry DOI: 10.7270/Q2348N0T
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50033398
PNG
(CHEMBL3357666)
Show SMILES C[C@]12CCCO[C@@H]1[C@]1(CSC(N)=N1)c1cc(ccc1O2)-c1cncc(Cl)c1
Show InChI InChI=1S/C20H20ClN3O2S/c1-19-5-2-6-25-17(19)20(11-27-18(22)24-20)15-8-12(3-4-16(15)26-19)13-7-14(21)10-23-9-13/h3-4,7-10,17H,2,5-6,11H2,1H3,(H2,22,24)/t17-,19-,20-/m0/s1
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n/an/a 51n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant human BACE1 expressed in CHO cells assessed as uncleaved biotinylated sAPP after 2 hrs by HTRF assay


J Med Chem 57: 10112-29 (2014)


Article DOI: 10.1021/jm5015132
BindingDB Entry DOI: 10.7270/Q2348N0T
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50033399
PNG
(CHEMBL3357665)
Show SMILES C[C@]12CCCO[C@@H]1[C@]1(COC(N)=N1)c1cc(ccc1O2)-c1cncc(Cl)c1
Show InChI InChI=1S/C20H20ClN3O3/c1-19-5-2-6-25-17(19)20(11-26-18(22)24-20)15-8-12(3-4-16(15)27-19)13-7-14(21)10-23-9-13/h3-4,7-10,17H,2,5-6,11H2,1H3,(H2,22,24)/t17-,19-,20-/m0/s1
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n/an/a 52n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant human BACE1 expressed in CHO cells assessed as uncleaved biotinylated sAPP after 2 hrs by HTRF assay


J Med Chem 57: 10112-29 (2014)


Article DOI: 10.1021/jm5015132
BindingDB Entry DOI: 10.7270/Q2348N0T
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50033397
PNG
(CHEMBL3357667)
Show SMILES C[C@]12CCCO[C@@H]1[C@]1(COC(N)=N1)c1cc(ccc1O2)-c1cc(F)cc(Cl)c1
Show InChI InChI=1S/C21H20ClFN2O3/c1-20-5-2-6-26-18(20)21(11-27-19(24)25-21)16-9-12(3-4-17(16)28-20)13-7-14(22)10-15(23)8-13/h3-4,7-10,18H,2,5-6,11H2,1H3,(H2,24,25)/t18-,20-,21-/m0/s1
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n/an/a 55n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant human BACE1 expressed in CHO cells assessed as uncleaved biotinylated sAPP after 2 hrs by HTRF assay


J Med Chem 57: 10112-29 (2014)


Article DOI: 10.1021/jm5015132
BindingDB Entry DOI: 10.7270/Q2348N0T
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50033413
PNG
(CHEMBL3357672)
Show SMILES C[C@]12CCCO[C@@H]1[C@]1(CSC(N)=N1)c1cc(ccc1O2)-c1cncnc1
Show InChI InChI=1S/C19H20N4O2S/c1-18-5-2-6-24-16(18)19(10-26-17(20)23-19)14-7-12(3-4-15(14)25-18)13-8-21-11-22-9-13/h3-4,7-9,11,16H,2,5-6,10H2,1H3,(H2,20,23)/t16-,18-,19-/m0/s1
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n/an/a 56n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant human BACE1 expressed in CHO cells assessed as uncleaved biotinylated sAPP after 2 hrs by HTRF assay


J Med Chem 57: 10112-29 (2014)


Article DOI: 10.1021/jm5015132
BindingDB Entry DOI: 10.7270/Q2348N0T
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50033412
PNG
(CHEMBL3357671)
Show SMILES C[C@]12CCCO[C@@H]1[C@]1(COC(N)=N1)c1cc(ccc1O2)-c1cncnc1
Show InChI InChI=1S/C19H20N4O3/c1-18-5-2-6-24-16(18)19(10-25-17(20)23-19)14-7-12(3-4-15(14)26-18)13-8-21-11-22-9-13/h3-4,7-9,11,16H,2,5-6,10H2,1H3,(H2,20,23)/t16-,18-,19-/m0/s1
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n/an/a 56n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells expressing swedish double mutant APP assessed as amyloid beta (1 to 40) peptide level after 7 hrs by HTRF assay


J Med Chem 57: 10112-29 (2014)


Article DOI: 10.1021/jm5015132
BindingDB Entry DOI: 10.7270/Q2348N0T
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50033403
PNG
(CHEMBL3357661)
Show SMILES C[C@]12CCCO[C@@H]1[C@]1(COC(N)=N1)c1cc(ccc1O2)-c1cccnc1F
Show InChI InChI=1S/C20H20FN3O3/c1-19-7-3-9-25-17(19)20(11-26-18(22)24-20)14-10-12(5-6-15(14)27-19)13-4-2-8-23-16(13)21/h2,4-6,8,10,17H,3,7,9,11H2,1H3,(H2,22,24)/t17-,19-,20-/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells expressing swedish double mutant APP assessed as amyloid beta (1 to 40) peptide level after 7 hrs by HTRF assay


J Med Chem 57: 10112-29 (2014)


Article DOI: 10.1021/jm5015132
BindingDB Entry DOI: 10.7270/Q2348N0T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432511
PNG
(CHEMBL2349469)
Show SMILES CN1C(N)=N[C@@]2(CC(C)(C)Cc3ccc(cc23)-c2cccnc2F)C1=O
Show InChI InChI=1S/C20H21FN4O/c1-19(2)10-13-7-6-12(14-5-4-8-23-16(14)21)9-15(13)20(11-19)17(26)25(3)18(22)24-20/h4-9H,10-11H2,1-3H3,(H2,22,24)/t20-/m1/s1
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n/an/a 60n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly...


J Med Chem 56: 3379-403 (2013)


Article DOI: 10.1021/jm4002154
BindingDB Entry DOI: 10.7270/Q2JD4Z52
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432499
PNG
(CHEMBL2349619)
Show SMILES COc1ccc(F)c(c1)-c1ccc2OC(C)(C)CC3(N=C(N)N(C)C3=O)c2c1
Show InChI InChI=1S/C21H22FN3O3/c1-20(2)11-21(18(26)25(3)19(23)24-21)15-9-12(5-8-17(15)28-20)14-10-13(27-4)6-7-16(14)22/h5-10H,11H2,1-4H3,(H2,23,24)
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n/an/a 60n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly...


J Med Chem 56: 3379-403 (2013)


Article DOI: 10.1021/jm4002154
BindingDB Entry DOI: 10.7270/Q2JD4Z52
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432500
PNG
(CHEMBL2349618)
Show SMILES COc1cc(F)cc(c1)-c1ccc2OC(C)(C)CC3(N=C(N)N(C)C3=O)c2c1
Show InChI InChI=1S/C21H22FN3O3/c1-20(2)11-21(18(26)25(3)19(23)24-21)16-9-12(5-6-17(16)28-20)13-7-14(22)10-15(8-13)27-4/h5-10H,11H2,1-4H3,(H2,23,24)
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n/an/a 61n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly...


J Med Chem 56: 3379-403 (2013)


Article DOI: 10.1021/jm4002154
BindingDB Entry DOI: 10.7270/Q2JD4Z52
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432538
PNG
(CHEMBL2349505)
Show SMILES CN1C(N)=NC2(CC(C)(C)Oc3ccc(cc23)-c2cncc(c2)C(F)(F)F)C1=O
Show InChI InChI=1S/C20H19F3N4O2/c1-18(2)10-19(16(28)27(3)17(24)26-19)14-7-11(4-5-15(14)29-18)12-6-13(9-25-8-12)20(21,22)23/h4-9H,10H2,1-3H3,(H2,24,26)
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n/an/a 63n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly...


J Med Chem 56: 3379-403 (2013)


Article DOI: 10.1021/jm4002154
BindingDB Entry DOI: 10.7270/Q2JD4Z52
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432504
PNG
(CHEMBL2349614)
Show SMILES COc1cccc(c1)-c1ccc2OC(C)(C)CC3(N=C(N)N(C)C3=O)c2c1
Show InChI InChI=1S/C21H23N3O3/c1-20(2)12-21(18(25)24(3)19(22)23-21)16-11-14(8-9-17(16)27-20)13-6-5-7-15(10-13)26-4/h5-11H,12H2,1-4H3,(H2,22,23)
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n/an/a 68n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly...


J Med Chem 56: 3379-403 (2013)


Article DOI: 10.1021/jm4002154
BindingDB Entry DOI: 10.7270/Q2JD4Z52
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432495
PNG
(CHEMBL2349493)
Show SMILES CCOc1cccc(c1)-c1ccc2OC(C)(C)CC3(N=C(N)N(C)C3=O)c2c1
Show InChI InChI=1S/C22H25N3O3/c1-5-27-16-8-6-7-14(11-16)15-9-10-18-17(12-15)22(13-21(2,3)28-18)19(26)25(4)20(23)24-22/h6-12H,5,13H2,1-4H3,(H2,23,24)
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n/an/a 70n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly...


J Med Chem 56: 3379-403 (2013)


Article DOI: 10.1021/jm4002154
BindingDB Entry DOI: 10.7270/Q2JD4Z52
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432494
PNG
(CHEMBL2349494)
Show SMILES CN1C(N)=NC2(CC(C)(C)Oc3ccc(cc23)-c2cccc(c2)C(F)(F)F)C1=O
Show InChI InChI=1S/C21H20F3N3O2/c1-19(2)11-20(17(28)27(3)18(25)26-20)15-10-13(7-8-16(15)29-19)12-5-4-6-14(9-12)21(22,23)24/h4-10H,11H2,1-3H3,(H2,25,26)
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n/an/a 74n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly...


J Med Chem 56: 3379-403 (2013)


Article DOI: 10.1021/jm4002154
BindingDB Entry DOI: 10.7270/Q2JD4Z52
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50033403
PNG
(CHEMBL3357661)
Show SMILES C[C@]12CCCO[C@@H]1[C@]1(COC(N)=N1)c1cc(ccc1O2)-c1cccnc1F
Show InChI InChI=1S/C20H20FN3O3/c1-19-7-3-9-25-17(19)20(11-26-18(22)24-20)14-10-12(5-6-15(14)27-19)13-4-2-8-23-16(13)21/h2,4-6,8,10,17H,3,7,9,11H2,1H3,(H2,22,24)/t17-,19-,20-/m0/s1
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n/an/a 76n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant human BACE1 expressed in CHO cells assessed as uncleaved biotinylated sAPP after 2 hrs by HTRF assay


J Med Chem 57: 10112-29 (2014)


Article DOI: 10.1021/jm5015132
BindingDB Entry DOI: 10.7270/Q2348N0T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50033413
PNG
(CHEMBL3357672)
Show SMILES C[C@]12CCCO[C@@H]1[C@]1(CSC(N)=N1)c1cc(ccc1O2)-c1cncnc1
Show InChI InChI=1S/C19H20N4O2S/c1-18-5-2-6-24-16(18)19(10-26-17(20)23-19)14-7-12(3-4-15(14)25-18)13-8-21-11-22-9-13/h3-4,7-9,11,16H,2,5-6,10H2,1H3,(H2,20,23)/t16-,18-,19-/m0/s1
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n/an/a 81n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells expressing swedish double mutant APP assessed as amyloid beta (1 to 40) peptide level after 7 hrs by HTRF assay


J Med Chem 57: 10112-29 (2014)


Article DOI: 10.1021/jm5015132
BindingDB Entry DOI: 10.7270/Q2348N0T
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50033400
PNG
(CHEMBL3357664)
Show SMILES C[C@]12CCCO[C@@H]1[C@]1(CSC(N)=N1)c1cc(ccc1O2)-c1cccnc1F
Show InChI InChI=1S/C20H20FN3O2S/c1-19-7-3-9-25-17(19)20(11-27-18(22)24-20)14-10-12(5-6-15(14)26-19)13-4-2-8-23-16(13)21/h2,4-6,8,10,17H,3,7,9,11H2,1H3,(H2,22,24)/t17-,19-,20-/m0/s1
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n/an/a 86n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells expressing swedish double mutant APP assessed as amyloid beta (1 to 40) peptide level after 7 hrs by HTRF assay


J Med Chem 57: 10112-29 (2014)


Article DOI: 10.1021/jm5015132
BindingDB Entry DOI: 10.7270/Q2348N0T
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50033412
PNG
(CHEMBL3357671)
Show SMILES C[C@]12CCCO[C@@H]1[C@]1(COC(N)=N1)c1cc(ccc1O2)-c1cncnc1
Show InChI InChI=1S/C19H20N4O3/c1-18-5-2-6-24-16(18)19(10-25-17(20)23-19)14-7-12(3-4-15(14)26-18)13-8-21-11-22-9-13/h3-4,7-9,11,16H,2,5-6,10H2,1H3,(H2,20,23)/t16-,18-,19-/m0/s1
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n/an/a 89n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant human BACE1 expressed in CHO cells assessed as uncleaved biotinylated sAPP after 2 hrs by HTRF assay


J Med Chem 57: 10112-29 (2014)


Article DOI: 10.1021/jm5015132
BindingDB Entry DOI: 10.7270/Q2348N0T
More data for this
Ligand-Target Pair
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