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Compile Data Set for Download or QSAR

Found 260 hits with Last Name = 'martinez-alsina' and Initial = 'l'   
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))
BDBM160666
PNG
(US9045498, 8)
Show SMILES NC1=N[C@]2(CO[C@@H](CF)C[C@H]2CS1)c1cc(CNCC(F)(F)F)c(F)cc1F |t:1|
Show InChI InChI=1S/C17H19F6N3OS/c18-4-11-2-10-6-28-15(24)26-16(10,8-27-11)12-1-9(13(19)3-14(12)20)5-25-7-17(21,22)23/h1,3,10-11,25H,2,4-8H2,(H2,24,26)/t10-,11+,16-/m0/s1
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n/an/a 0.00600n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL




J Med Chem 60: 386-402 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01451
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50259962
PNG
(CHEMBL4088234)
PDB
MMDB

KEGG

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n/an/a 0.0240n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL




J Med Chem 60: 386-402 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01451
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50259964
PNG
(CHEMBL4083698)
PDB
MMDB

KEGG

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n/an/a 2n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL




J Med Chem 60: 386-402 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01451
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50081645
PNG
(CHEMBL3422237)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@H](C2)c1cc(C)no1)c1ccc(F)cc1F |r,c:5|
Show InChI InChI=1/C17H17F2N3O2S/c1-9-4-15(24-22-9)14-5-10-7-25-16(20)21-17(10,8-23-14)12-3-2-11(18)6-13(12)19/h2-4,6,10,14H,5,7-8H2,1H3,(H2,20,21)/t10-,14+,17-/s2
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH substrate assessed as fluorescence polarization by cell f...


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM136576
PNG
(US8865706, 16)
Show SMILES C[C@H]1SC(N)=N[C@]2(CO[C@H](C[C@@H]12)c1cnn(C)c1)c1ccc(F)cc1F |c:4|
Show InChI InChI=1S/C18H20F2N4OS/c1-10-14-6-16(11-7-22-24(2)8-11)25-9-18(14,23-17(21)26-10)13-4-3-12(19)5-15(13)20/h3-5,7-8,10,14,16H,6,9H2,1-2H3,(H2,21,23)/t10-,14+,16-,18-/m1/s1
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH substrate assessed as fluorescence polarization by cell f...


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50081646
PNG
(CHEMBL3422236)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@H](C2)c1nc(C)co1)c1ccc(F)cc1F |r,c:5|
Show InChI InChI=1/C17H17F2N3O2S/c1-9-6-23-15(21-9)14-4-10-7-25-16(20)22-17(10,8-24-14)12-3-2-11(18)5-13(12)19/h2-3,5-6,10,14H,4,7-8H2,1H3,(H2,20,22)/t10-,14+,17-/s2
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n/an/a 4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH substrate assessed as fluorescence polarization by cell f...


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50259968
PNG
(CHEMBL4084653)
PDB
MMDB

KEGG

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n/an/a 4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL




J Med Chem 60: 386-402 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01451
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50259974
PNG
(CHEMBL4102593)
PDB
MMDB

KEGG

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n/an/a 4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL




J Med Chem 60: 386-402 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01451
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM41536
PNG
(US8865706, 15)
Show SMILES Cn1cc(cn1)[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1ccc(F)cc1F |c:13|
Show InChI InChI=1S/C19H15F6N5O/c20-12-3-13(21)18(23)17(22)11(12)7-29-6-10(5-26-29)27-16(31)8-30-15(19(24)25)4-14(28-30)9-1-2-9/h3-6,9,19H,1-2,7-8H2,(H,27,31)
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n/an/a 4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH substrate assessed as fluorescence polarization by cell f...


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50385642
PNG
(CHEMBL2043435)
Show SMILES CN1CC[C@H](C[C@@H]1c1nc2ccccc2[nH]1)NC(=O)Nc1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C21H22F3N5O/c1-29-11-10-15(12-18(29)19-27-16-4-2-3-5-17(16)28-19)26-20(30)25-14-8-6-13(7-9-14)21(22,23)24/h2-9,15,18H,10-12H2,1H3,(H,27,28)(H2,25,26,30)/t15-,18-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells using human recombinant SHH assessed as effect on SMO/SHH transient transcriptional activation after 20 hr...


ACS Med Chem Lett 3: 106-111 (2012)


Article DOI: 10.1021/ml2002423
BindingDB Entry DOI: 10.7270/Q2W096Z4
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50385637
PNG
(CHEMBL2043430)
Show SMILES O=C(Nc1cccc(c1)-c1nc2ccccc2[nH]1)c1ccc2OCCOc2c1
Show InChI InChI=1S/C22H17N3O3/c26-22(15-8-9-19-20(13-15)28-11-10-27-19)23-16-5-3-4-14(12-16)21-24-17-6-1-2-7-18(17)25-21/h1-9,12-13H,10-11H2,(H,23,26)(H,24,25)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells using human recombinant SHH assessed as effect on SMO/SHH transient transcriptional activation after 20 hr...


ACS Med Chem Lett 3: 106-111 (2012)


Article DOI: 10.1021/ml2002423
BindingDB Entry DOI: 10.7270/Q2W096Z4
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50385635
PNG
(CHEMBL2043437)
Show SMILES CN1CC[C@H](C[C@@H]1c1nc2ccccc2[nH]1)NC(=O)Nc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C21H22N6O/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28)/t16-,19-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells using human recombinant SHH assessed as effect on SMO/SHH transient transcriptional activation after 20 hr...


ACS Med Chem Lett 3: 106-111 (2012)


Article DOI: 10.1021/ml2002423
BindingDB Entry DOI: 10.7270/Q2W096Z4
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50249522
PNG
(2-chloro-N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-(me...)
Show SMILES CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(c2)-c2ccccn2)c(Cl)c1
Show InChI InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)
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n/an/a 5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells using human recombinant SHH assessed as effect on SMO/SHH transient transcriptional activation after 20 hr...


ACS Med Chem Lett 3: 106-111 (2012)


Article DOI: 10.1021/ml2002423
BindingDB Entry DOI: 10.7270/Q2W096Z4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM148176
PNG
(US8962616, 22 | US8962616, 4)
Show SMILES C[C@H]1SC(N)=N[C@]2(CO[C@H](C[C@@H]12)c1nc(C)co1)c1ccc(F)cc1F |r,c:4|
Show InChI InChI=1/C18H19F2N3O2S/c1-9-7-24-16(22-9)15-6-13-10(2)26-17(21)23-18(13,8-25-15)12-4-3-11(19)5-14(12)20/h3-5,7,10,13,15H,6,8H2,1-2H3,(H2,21,23)/t10-,13+,15-,18-/s2
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n/an/a 6n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH substrate assessed as fluorescence polarization by cell f...


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50259966
PNG
(CHEMBL4092406)
PDB
MMDB

KEGG

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n/an/a 6n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL




J Med Chem 60: 386-402 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01451
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM136570
PNG
(US8865706, 9)
Show SMILES C[C@H]1SC(N)=N[C@]2(CO[C@H](C[C@@H]12)c1cc(C)no1)c1ccc(F)cc1F |c:4|
Show InChI InChI=1S/C18H19F2N3O2S/c1-9-5-16(25-23-9)15-7-13-10(2)26-17(21)22-18(13,8-24-15)12-4-3-11(19)6-14(12)20/h3-6,10,13,15H,7-8H2,1-2H3,(H2,21,22)/t10-,13+,15-,18-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH substrate assessed as fluorescence polarization by cell f...


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM136583
PNG
(US8865706, 22)
Show SMILES Cn1cc(cn1)[C@H]1C[C@H]2[C@@H](CF)SC(N)=N[C@]2(CO1)c1ccc(F)cc1F |c:15|
Show InChI InChI=1S/C18H19F3N4OS/c1-25-8-10(7-23-25)15-5-13-16(6-19)27-17(22)24-18(13,9-26-15)12-3-2-11(20)4-14(12)21/h2-4,7-8,13,15-16H,5-6,9H2,1H3,(H2,22,24)/t13-,15+,16+,18+/m0/s1
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n/an/a 7n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH substrate assessed as fluorescence polarization by cell f...


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50259963
PNG
(CHEMBL4061944)
PDB
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n/an/a 8n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL




J Med Chem 60: 386-402 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01451
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50081642
PNG
(CHEMBL3422244)
Show SMILES [H][C@@]12C[C@@H](OC[C@@]1(N=C(N)S[C@@H]2CF)c1ccc(F)cc1F)c1nc(C)co1 |r,t:8|
Show InChI InChI=1/C18H18F3N3O2S/c1-9-7-25-16(23-9)14-5-12-15(6-19)27-17(22)24-18(12,8-26-14)11-3-2-10(20)4-13(11)21/h2-4,7,12,14-15H,5-6,8H2,1H3,(H2,22,24)/t12-,14+,15+,18+/s2
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n/an/a 10n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH substrate assessed as fluorescence polarization by cell f...


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50259959
PNG
(CHEMBL4062728)
PDB
MMDB

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n/an/a 12n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL




J Med Chem 60: 386-402 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01451
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50259971
PNG
(CHEMBL4064148)
PDB
MMDB

KEGG

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n/an/a 14n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL




J Med Chem 60: 386-402 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01451
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM136574
PNG
(US8865706, 13)
Show SMILES Cc1cc(on1)[C@H]1C[C@H]2[C@@H](CF)SC(N)=N[C@]2(CO1)c1ccc(F)cc1F |c:15|
Show InChI InChI=1S/C18H18F3N3O2S/c1-9-4-15(26-24-9)14-6-12-16(7-19)27-17(22)23-18(12,8-25-14)11-3-2-10(20)5-13(11)21/h2-5,12,14,16H,6-8H2,1H3,(H2,22,23)/t12-,14+,16+,18+/m0/s1
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n/an/a 15n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH substrate assessed as fluorescence polarization by cell f...


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50259961
PNG
(CHEMBL4080380)
PDB
MMDB

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n/an/a 17n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL




J Med Chem 60: 386-402 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01451
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50259973
PNG
(CHEMBL4098403)
PDB
MMDB

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n/an/a 18n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL




J Med Chem 60: 386-402 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01451
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50385643
PNG
(CHEMBL2043436)
Show SMILES CN1CC[C@H](C[C@@H]1c1nc2ccccc2[nH]1)NC(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C20H22ClN5O/c1-26-11-10-15(23-20(27)22-14-8-6-13(21)7-9-14)12-18(26)19-24-16-4-2-3-5-17(16)25-19/h2-9,15,18H,10-12H2,1H3,(H,24,25)(H2,22,23,27)/t15-,18-/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells using human recombinant SHH assessed as effect on SMO/SHH transient transcriptional activation after 20 hr...


ACS Med Chem Lett 3: 106-111 (2012)


Article DOI: 10.1021/ml2002423
BindingDB Entry DOI: 10.7270/Q2W096Z4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50259965
PNG
(CHEMBL4100140)
PDB
MMDB

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n/an/a 22n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL




J Med Chem 60: 386-402 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01451
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50259960
PNG
(CHEMBL4077211)
PDB
MMDB

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n/an/a 24n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL




J Med Chem 60: 386-402 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01451
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50078322
PNG
(CHEMBL3414710)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@H](C2)C1CC1)c1ccc(F)cc1F |r,c:5|
Show InChI InChI=1/C16H18F2N2OS/c17-11-3-4-12(13(18)6-11)16-8-21-14(9-1-2-9)5-10(16)7-22-15(19)20-16/h3-4,6,9-10,14H,1-2,5,7-8H2,(H2,19,20)/t10-,14+,16-/s2
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Eurofarma Laboratorios S.A.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells overexpressing APP695 assessed as sAPPbeta level after 18 hrs by ELISA


J Med Chem 58: 2678-702 (2015)


Article DOI: 10.1021/jm501833t
BindingDB Entry DOI: 10.7270/Q2W37Z1D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50078321
PNG
(CHEMBL3414711 | US9260455, 7)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](CC(C)C)C2)c1ccc(F)cc1F |r,c:5|
Show InChI InChI=1/C17H22F2N2OS/c1-10(2)5-13-6-11-8-23-16(20)21-17(11,9-22-13)14-4-3-12(18)7-15(14)19/h3-4,7,10-11,13H,5-6,8-9H2,1-2H3,(H2,20,21)/t11-,13-,17-/s2
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n/an/a 25n/an/an/an/an/an/a



Eurofarma Laboratorios S.A.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells overexpressing APP695 assessed as sAPPbeta level after 18 hrs by ELISA


J Med Chem 58: 2678-702 (2015)


Article DOI: 10.1021/jm501833t
BindingDB Entry DOI: 10.7270/Q2W37Z1D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM148173
PNG
(US8962616, 1)
Show SMILES NC1=N[C@]2(CO[C@H](C[C@H]2CS1)c1ncco1)c1ccc(F)cc1F |r,t:1|
Show InChI InChI=1/C16H15F2N3O2S/c17-10-1-2-11(12(18)6-10)16-8-23-13(14-20-3-4-22-14)5-9(16)7-24-15(19)21-16/h1-4,6,9,13H,5,7-8H2,(H2,19,21)/t9-,13+,16-/s2
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n/an/a 27n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH substrate assessed as fluorescence polarization by cell f...


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50078324
PNG
(CHEMBL3414708 | US9260455, 8)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](COC)C2)c1ccc(F)cc1F |r,c:5|
Show InChI InChI=1/C15H18F2N2O2S/c1-20-6-11-4-9-7-22-14(18)19-15(9,8-21-11)12-3-2-10(16)5-13(12)17/h2-3,5,9,11H,4,6-8H2,1H3,(H2,18,19)/t9-,11+,15-/s2
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Eurofarma Laboratorios S.A.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells overexpressing APP695 assessed as sAPPbeta level after 18 hrs by ELISA


J Med Chem 58: 2678-702 (2015)


Article DOI: 10.1021/jm501833t
BindingDB Entry DOI: 10.7270/Q2W37Z1D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50259957
PNG
(CHEMBL4085715)
PDB
MMDB

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n/an/a 30n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL




J Med Chem 60: 386-402 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01451
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50259954
PNG
(CHEMBL4094377)
PDB
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n/an/a 31n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL




J Med Chem 60: 386-402 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01451
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM136576
PNG
(US8865706, 16)
Show SMILES C[C@H]1SC(N)=N[C@]2(CO[C@H](C[C@@H]12)c1cnn(C)c1)c1ccc(F)cc1F |c:4|
Show InChI InChI=1S/C18H20F2N4OS/c1-10-14-6-16(11-7-22-24(2)8-11)25-9-18(14,23-17(21)26-10)13-4-3-12(19)5-15(13)20/h3-5,7-8,10,14,16H,6,9H2,1-2H3,(H2,21,23)/t10-,14+,16-,18-/m1/s1
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n/an/a 34n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells overexpressing wild type human APP695 assessed as colorimetric reaction by Whole cell assay


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50385641
PNG
(CHEMBL2043434)
Show SMILES COc1ccc(NC(=O)N[C@@H]2CCN(C)[C@H](C2)c2nc3ccccc3[nH]2)cc1 |r|
Show InChI InChI=1S/C21H25N5O2/c1-26-12-11-15(23-21(27)22-14-7-9-16(28-2)10-8-14)13-19(26)20-24-17-5-3-4-6-18(17)25-20/h3-10,15,19H,11-13H2,1-2H3,(H,24,25)(H2,22,23,27)/t15-,19-/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells using human recombinant SHH assessed as effect on SMO/SHH transient transcriptional activation after 20 hr...


ACS Med Chem Lett 3: 106-111 (2012)


Article DOI: 10.1021/ml2002423
BindingDB Entry DOI: 10.7270/Q2W096Z4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50259975
PNG
(CHEMBL4073296)
PDB
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n/an/a 38n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL




J Med Chem 60: 386-402 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01451
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50078349
PNG
(CHEMBL3414707 | US9260455, 3)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1ccc(F)cc1F |r,c:5|
Show InChI InChI=1/C14H16F2N2OS/c1-8-4-9-6-20-13(17)18-14(9,7-19-8)11-3-2-10(15)5-12(11)16/h2-3,5,8-9H,4,6-7H2,1H3,(H2,17,18)/t8-,9-,14-/s2
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Eurofarma Laboratorios S.A.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells overexpressing APP695 assessed as sAPPbeta level after 18 hrs by ELISA


J Med Chem 58: 2678-702 (2015)


Article DOI: 10.1021/jm501833t
BindingDB Entry DOI: 10.7270/Q2W37Z1D
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50385638
PNG
(CHEMBL2043432)
Show SMILES CN1CC[C@H](C[C@@H]1c1nc2ccccc2[nH]1)NC(=O)c1ccc2OCCOc2c1 |r|
Show InChI InChI=1S/C22H24N4O3/c1-26-9-8-15(13-18(26)21-24-16-4-2-3-5-17(16)25-21)23-22(27)14-6-7-19-20(12-14)29-11-10-28-19/h2-7,12,15,18H,8-11,13H2,1H3,(H,23,27)(H,24,25)/t15-,18-/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells using human recombinant SHH assessed as effect on SMO/SHH transient transcriptional activation after 20 hr...


ACS Med Chem Lett 3: 106-111 (2012)


Article DOI: 10.1021/ml2002423
BindingDB Entry DOI: 10.7270/Q2W096Z4
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50385640
PNG
(CHEMBL2043433)
Show SMILES CN1CC[C@H](C[C@@H]1c1nc2ccccc2[nH]1)NC(=O)Nc1ccc2OCCOc2c1 |r|
Show InChI InChI=1S/C22H25N5O3/c1-27-9-8-15(12-18(27)21-25-16-4-2-3-5-17(16)26-21)24-22(28)23-14-6-7-19-20(13-14)30-11-10-29-19/h2-7,13,15,18H,8-12H2,1H3,(H,25,26)(H2,23,24,28)/t15-,18-/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells using human recombinant SHH assessed as effect on SMO/SHH transient transcriptional activation after 20 hr...


ACS Med Chem Lett 3: 106-111 (2012)


Article DOI: 10.1021/ml2002423
BindingDB Entry DOI: 10.7270/Q2W096Z4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM41536
PNG
(US8865706, 15)
Show SMILES Cn1cc(cn1)[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1ccc(F)cc1F |c:13|
Show InChI InChI=1S/C19H15F6N5O/c20-12-3-13(21)18(23)17(22)11(12)7-29-6-10(5-26-29)27-16(31)8-30-15(19(24)25)4-14(28-30)9-1-2-9/h3-6,9,19H,1-2,7-8H2,(H,27,31)
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n/an/a 52n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells overexpressing wild type human APP695 assessed as colorimetric reaction by Whole cell assay


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50259967
PNG
(CHEMBL4064708)
PDB
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n/an/a 53n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL




J Med Chem 60: 386-402 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01451
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM136574
PNG
(US8865706, 13)
Show SMILES Cc1cc(on1)[C@H]1C[C@H]2[C@@H](CF)SC(N)=N[C@]2(CO1)c1ccc(F)cc1F |c:15|
Show InChI InChI=1S/C18H18F3N3O2S/c1-9-4-15(26-24-9)14-6-12-16(7-19)27-17(22)23-18(12,8-25-14)11-3-2-10(20)5-13(11)21/h2-5,12,14,16H,6-8H2,1H3,(H2,22,23)/t12-,14+,16+,18+/m0/s1
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells overexpressing wild type human APP695 assessed as colorimetric reaction by Whole cell assay


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50259950
PNG
(CHEMBL4066885)
PDB
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n/an/a 58n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL




J Med Chem 60: 386-402 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01451
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50078323
PNG
(CHEMBL3414709)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](CC)C2)c1ccc(F)cc1F |r,c:5|
Show InChI InChI=1/C15H18F2N2OS/c1-2-11-5-9-7-21-14(18)19-15(9,8-20-11)12-4-3-10(16)6-13(12)17/h3-4,6,9,11H,2,5,7-8H2,1H3,(H2,18,19)/t9-,11-,15-/s2
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Eurofarma Laboratorios S.A.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells overexpressing APP695 assessed as sAPPbeta level after 18 hrs by ELISA


J Med Chem 58: 2678-702 (2015)


Article DOI: 10.1021/jm501833t
BindingDB Entry DOI: 10.7270/Q2W37Z1D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50078320
PNG
(CHEMBL3414700 | US9260455, 4)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@H](C2)C(F)F)c1ccc(F)cc1F |r,c:5|
Show InChI InChI=1/C14H14F4N2OS/c15-8-1-2-9(10(16)4-8)14-6-21-11(12(17)18)3-7(14)5-22-13(19)20-14/h1-2,4,7,11-12H,3,5-6H2,(H2,19,20)/t7-,11+,14-/s2
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Eurofarma Laboratorios S.A.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells overexpressing APP695 assessed as sAPPbeta level after 18 hrs by ELISA


J Med Chem 58: 2678-702 (2015)


Article DOI: 10.1021/jm501833t
BindingDB Entry DOI: 10.7270/Q2W37Z1D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50259949
PNG
(CHEMBL4086633)
PDB
MMDB

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n/an/a 60n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL




J Med Chem 60: 386-402 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01451
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM142394
PNG
(US8933221, 4)
Show SMILES NC1=N[C@]2(CO[C@@H](CF)C[C@H]2CS1)c1ccc(F)cc1F |t:1|
Show InChI InChI=1S/C14H15F3N2OS/c15-5-10-3-8-6-21-13(18)19-14(8,7-20-10)11-2-1-9(16)4-12(11)17/h1-2,4,8,10H,3,5-7H2,(H2,18,19)/t8-,10+,14-/m0/s1
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n/an/a 61n/an/an/an/an/an/a



Eurofarma Laboratorios S.A.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells overexpressing APP695 assessed as sAPPbeta level after 18 hrs by ELISA


J Med Chem 58: 2678-702 (2015)


Article DOI: 10.1021/jm501833t
BindingDB Entry DOI: 10.7270/Q2W37Z1D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM142394
PNG
(US8933221, 4)
Show SMILES NC1=N[C@]2(CO[C@@H](CF)C[C@H]2CS1)c1ccc(F)cc1F |t:1|
Show InChI InChI=1S/C14H15F3N2OS/c15-5-10-3-8-6-21-13(18)19-14(8,7-20-10)11-2-1-9(16)4-12(11)17/h1-2,4,8,10H,3,5-7H2,(H2,18,19)/t8-,10+,14-/m0/s1
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PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 61n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH substrate assessed as fluorescence polarization by cell f...


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM136583
PNG
(US8865706, 22)
Show SMILES Cn1cc(cn1)[C@H]1C[C@H]2[C@@H](CF)SC(N)=N[C@]2(CO1)c1ccc(F)cc1F |c:15|
Show InChI InChI=1S/C18H19F3N4OS/c1-25-8-10(7-23-25)15-5-13-16(6-19)27-17(22)24-18(13,9-26-15)12-3-2-11(20)4-14(12)21/h2-4,7-8,13,15-16H,5-6,9H2,1H3,(H2,22,24)/t13-,15+,16+,18+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 63n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells overexpressing wild type human APP695 assessed as colorimetric reaction by Whole cell assay


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50259970
PNG
(CHEMBL4061602)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 64n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL




J Med Chem 60: 386-402 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01451
More data for this
Ligand-Target Pair
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