BindingDB logo
myBDB logout

PubMed code 22325942

Compile data set for download or QSAR
Found 31 hits of Enzyme Inhibition Constant Data   
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))		BDBM50419871
PNG
(CHEMBL1957483)
Show SMILES NC1=N[C@](C2=NCC(F)(F)CN12)(c1ccc(OC(F)F)cc1)c1cccc(OCCCF)c1 |r,t:1,4|
Show InChI InChI=1S/C22H21F5N4O2/c23-9-2-10-32-17-4-1-3-15(11-17)22(14-5-7-16(8-6-14)33-19(24)25)18-29-12-21(26,27)13-31(18)20(28)30-22/h1,3-8,11,19H,2,9-10,12-13H2,(H2,28,30)/t22-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 7.90n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs

Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50419864
PNG
(CHEMBL1957476)
Show SMILES NC1=NC(C2=NCC(F)(F)CN12)(c1ccc(OC(F)F)cc1)c1cccc(c1)-c1cccnc1F |t:1,4|
Show InChI InChI=1S/C24H18F5N5O/c25-19-18(5-2-10-31-19)14-3-1-4-16(11-14)24(15-6-8-17(9-7-15)35-21(26)27)20-32-12-23(28,29)13-34(20)22(30)33-24/h1-11,21H,12-13H2,(H2,30,33)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 13n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs

Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50419858
PNG
(CHEMBL1957481)
Show SMILES COCCC#Cc1cccc(c1)C1(N=C(N)N2CC(F)(F)CN=C12)c1ccc(OC(F)F)cc1 |t:14,23|
Show InChI InChI=1S/C24H22F4N4O2/c1-33-12-3-2-5-16-6-4-7-18(13-16)24(17-8-10-19(11-9-17)34-21(25)26)20-30-14-23(27,28)15-32(20)22(29)31-24/h4,6-11,13,21H,3,12,14-15H2,1H3,(H2,29,31)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 13n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs

Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50419863
PNG
(CHEMBL1957475)
Show SMILES COc1cncc(c1)-c1cccc(c1)C1(N=C(N)N2CC(F)(F)CN=C12)c1ccc(OC(F)F)cc1 |t:17,26|
Show InChI InChI=1S/C25H21F4N5O2/c1-35-20-10-16(11-31-12-20)15-3-2-4-18(9-15)25(17-5-7-19(8-6-17)36-22(26)27)21-32-13-24(28,29)14-34(21)23(30)33-25/h2-12,22H,13-14H2,1H3,(H2,30,33)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 14n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-b...

Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50419863
PNG
(CHEMBL1957475)
Show SMILES COc1cncc(c1)-c1cccc(c1)C1(N=C(N)N2CC(F)(F)CN=C12)c1ccc(OC(F)F)cc1 |t:17,26|
Show InChI InChI=1S/C25H21F4N5O2/c1-35-20-10-16(11-31-12-20)15-3-2-4-18(9-15)25(17-5-7-19(8-6-17)36-22(26)27)21-32-13-24(28,29)14-34(21)23(30)33-25/h2-12,22H,13-14H2,1H3,(H2,30,33)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 14n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs

Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50419859
PNG
(CHEMBL1957482)
Show SMILES NC1=NC(C2=NCC(F)(F)CN12)(c1ccc(OC(F)F)cc1)c1cccc(OCCCF)c1 |t:1,4|
Show InChI InChI=1S/C22H21F5N4O2/c23-9-2-10-32-17-4-1-3-15(11-17)22(14-5-7-16(8-6-14)33-19(24)25)18-29-12-21(26,27)13-31(18)20(28)30-22/h1,3-8,11,19H,2,9-10,12-13H2,(H2,28,30)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 15n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs

Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50419862
PNG
(CHEMBL1957474)
Show SMILES NC1=NC(C2=NCC(F)(F)CN12)(c1ccc(OC(F)F)cc1)c1cccc(c1)-c1cncnc1 |t:1,4|
Show InChI InChI=1S/C23H18F4N6O/c24-20(25)34-18-6-4-16(5-7-18)23(19-31-11-22(26,27)12-33(19)21(28)32-23)17-3-1-2-14(8-17)15-9-29-13-30-10-15/h1-10,13,20H,11-12H2,(H2,28,32)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 19n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs

Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50419860
PNG
(CHEMBL1957471)
Show SMILES COc1cccc(-c2cccc(c2)[C@@]2(N=C(N)N3CC(F)(F)CN=C23)c2ccncc2)c1F |r,t:15,24|
Show InChI InChI=1S/C24H20F3N5O/c1-33-19-7-3-6-18(20(19)25)15-4-2-5-17(12-15)24(16-8-10-29-11-9-16)21-30-13-23(26,27)14-32(21)22(28)31-24/h2-12H,13-14H2,1H3,(H2,28,31)/t24-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 20n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-b...

Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50419872
PNG
(CHEMBL1957469)
Show SMILES COc1ccc(cc1)C1(N=C(N)N2CCCN=C12)c1cccc(c1)-c1cc(Cl)cc(Cl)c1 |t:10,17|
Show InChI InChI=1S/C25H22Cl2N4O/c1-32-22-8-6-18(7-9-22)25(23-29-10-3-11-31(23)24(28)30-25)19-5-2-4-16(12-19)17-13-20(26)15-21(27)14-17/h2,4-9,12-15H,3,10-11H2,1H3,(H2,28,30)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 22n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-b...

Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50419862
PNG
(CHEMBL1957474)
Show SMILES NC1=NC(C2=NCC(F)(F)CN12)(c1ccc(OC(F)F)cc1)c1cccc(c1)-c1cncnc1 |t:1,4|
Show InChI InChI=1S/C23H18F4N6O/c24-20(25)34-18-6-4-16(5-7-18)23(19-31-11-22(26,27)12-33(19)21(28)32-23)17-3-1-2-14(8-17)15-9-29-13-30-10-15/h1-10,13,20H,11-12H2,(H2,28,32)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 23n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-b...

Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50419869
PNG
(CHEMBL1957477)
Show SMILES COc1ccc(F)c(c1)-c1cccc(c1)C1(N=C(N)N2CC(F)(F)CN=C12)c1ccncc1 |t:18,27|
Show InChI InChI=1S/C24H20F3N5O/c1-33-18-5-6-20(25)19(12-18)15-3-2-4-17(11-15)24(16-7-9-29-10-8-16)21-30-13-23(26,27)14-32(21)22(28)31-24/h2-12H,13-14H2,1H3,(H2,28,31)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 29n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-b...

Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50419864
PNG
(CHEMBL1957476)
Show SMILES NC1=NC(C2=NCC(F)(F)CN12)(c1ccc(OC(F)F)cc1)c1cccc(c1)-c1cccnc1F |t:1,4|
Show InChI InChI=1S/C24H18F5N5O/c25-19-18(5-2-10-31-19)14-3-1-4-16(11-14)24(15-6-8-17(9-7-15)35-21(26)27)20-32-12-23(28,29)13-34(20)22(30)33-24/h1-11,21H,12-13H2,(H2,30,33)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 30n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-b...

Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50419860
PNG
(CHEMBL1957471)
Show SMILES COc1cccc(-c2cccc(c2)[C@@]2(N=C(N)N3CC(F)(F)CN=C23)c2ccncc2)c1F |r,t:15,24|
Show InChI InChI=1S/C24H20F3N5O/c1-33-19-7-3-6-18(20(19)25)15-4-2-5-17(12-15)24(16-8-10-29-11-9-16)21-30-13-23(26,27)14-32(21)22(28)31-24/h2-12H,13-14H2,1H3,(H2,28,31)/t24-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 31n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs

Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50419871
PNG
(CHEMBL1957483)
Show SMILES NC1=N[C@](C2=NCC(F)(F)CN12)(c1ccc(OC(F)F)cc1)c1cccc(OCCCF)c1 |r,t:1,4|
Show InChI InChI=1S/C22H21F5N4O2/c23-9-2-10-32-17-4-1-3-15(11-17)22(14-5-7-16(8-6-14)33-19(24)25)18-29-12-21(26,27)13-31(18)20(28)30-22/h1,3-8,11,19H,2,9-10,12-13H2,(H2,28,30)/t22-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 32n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-b...

Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50419857
PNG
(CHEMBL1957480)
Show SMILES COCC#Cc1cccc(c1)C1(N=C(N)N2CC(F)(F)CN=C12)c1ccc(OC(F)F)cc1 |t:13,22|
Show InChI InChI=1S/C23H20F4N4O2/c1-32-11-3-5-15-4-2-6-17(12-15)23(16-7-9-18(10-8-16)33-20(24)25)19-29-13-22(26,27)14-31(19)21(28)30-23/h2,4,6-10,12,20H,11,13-14H2,1H3,(H2,28,30)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars
PDB
Article
PubMed
n/an/a 35n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs

Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))		BDBM50419865
PNG
(CHEMBL1957478)
Show SMILES COc1ccc(cc1C)C1(N=C(N)N2CC(F)(F)CN=C12)c1ccc(F)c(c1)-c1cccnc1 |t:11,20|
Show InChI InChI=1S/C25H22F3N5O/c1-15-10-17(6-8-21(15)34-2)25(22-31-13-24(27,28)14-33(22)23(29)32-25)18-5-7-20(26)19(11-18)16-4-3-9-30-12-16/h3-12H,13-14H2,1-2H3,(H2,29,32)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars
Article
PubMed
n/an/a 37n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-b...

Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50419860
PNG
(CHEMBL1957471)
Show SMILES COc1cccc(-c2cccc(c2)[C@@]2(N=C(N)N3CC(F)(F)CN=C23)c2ccncc2)c1F |r,t:15,24|
Show InChI InChI=1S/C24H20F3N5O/c1-33-19-7-3-6-18(20(19)25)15-4-2-5-17(12-15)24(16-8-10-29-11-9-16)21-30-13-23(26,27)14-32(21)22(28)31-24/h2-12H,13-14H2,1H3,(H2,28,31)/t24-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 41n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-b...

Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50419865
PNG
(CHEMBL1957478)
Show SMILES COc1ccc(cc1C)C1(N=C(N)N2CC(F)(F)CN=C12)c1ccc(F)c(c1)-c1cccnc1 |t:11,20|
Show InChI InChI=1S/C25H22F3N5O/c1-15-10-17(6-8-21(15)34-2)25(22-31-13-24(27,28)14-33(22)23(29)32-25)18-5-7-20(26)19(11-18)16-4-3-9-30-12-16/h3-12H,13-14H2,1-2H3,(H2,29,32)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars
Article
PubMed
n/an/a 45n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs

Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50419860
PNG
(CHEMBL1957471)
Show SMILES COc1cccc(-c2cccc(c2)[C@@]2(N=C(N)N3CC(F)(F)CN=C23)c2ccncc2)c1F |r,t:15,24|
Show InChI InChI=1S/C24H20F3N5O/c1-33-19-7-3-6-18(20(19)25)15-4-2-5-17(12-15)24(16-8-10-29-11-9-16)21-30-13-23(26,27)14-32(21)22(28)31-24/h2-12H,13-14H2,1H3,(H2,28,31)/t24-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 54n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs

Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50419858
PNG
(CHEMBL1957481)
Show SMILES COCCC#Cc1cccc(c1)C1(N=C(N)N2CC(F)(F)CN=C12)c1ccc(OC(F)F)cc1 |t:14,23|
Show InChI InChI=1S/C24H22F4N4O2/c1-33-12-3-2-5-16-6-4-7-18(13-16)24(17-8-10-19(11-9-17)34-21(25)26)20-30-14-23(27,28)15-32(20)22(29)31-24/h4,6-11,13,21H,3,12,14-15H2,1H3,(H2,29,31)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 56n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-b...

Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50419859
PNG
(CHEMBL1957482)
Show SMILES NC1=NC(C2=NCC(F)(F)CN12)(c1ccc(OC(F)F)cc1)c1cccc(OCCCF)c1 |t:1,4|
Show InChI InChI=1S/C22H21F5N4O2/c23-9-2-10-32-17-4-1-3-15(11-17)22(14-5-7-16(8-6-14)33-19(24)25)18-29-12-21(26,27)13-31(18)20(28)30-22/h1,3-8,11,19H,2,9-10,12-13H2,(H2,28,30)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 59n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-b...

Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50419857
PNG
(CHEMBL1957480)
Show SMILES COCC#Cc1cccc(c1)C1(N=C(N)N2CC(F)(F)CN=C12)c1ccc(OC(F)F)cc1 |t:13,22|
Show InChI InChI=1S/C23H20F4N4O2/c1-32-11-3-5-15-4-2-6-17(12-15)23(16-7-9-18(10-8-16)33-20(24)25)19-29-13-22(26,27)14-31(19)21(28)30-23/h2,4,6-10,12,20H,11,13-14H2,1H3,(H2,28,30)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars
PDB
Article
PubMed
n/an/a 78n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-b...

Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))		BDBM50419866
PNG
(CHEMBL1957468)
Show SMILES COc1cccc(-c2cccc(c2)C2(N=C(N)N3CCCN=C23)c2ccncc2)c1F |t:15,22|
Show InChI InChI=1S/C24H22FN5O/c1-31-20-8-3-7-19(21(20)25)16-5-2-6-18(15-16)24(17-9-12-27-13-10-17)22-28-11-4-14-30(22)23(26)29-24/h2-3,5-10,12-13,15H,4,11,14H2,1H3,(H2,26,29)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 89n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-b...

Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50300721
PNG
(8-(4-methoxyphenyl)-8-(3-(pyrimidin-5-yl)phenyl)-2...)
Show SMILES COc1ccc(cc1)C1(N=C(N)N2CCCN=C12)c1cccc(c1)-c1cncnc1 |t:10,17|
Show InChI InChI=1S/C23H22N6O/c1-30-20-8-6-18(7-9-20)23(21-27-10-3-11-29(21)22(24)28-23)19-5-2-4-16(12-19)17-13-25-15-26-14-17/h2,4-9,12-15H,3,10-11H2,1H3,(H2,24,28)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 91n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-b...

Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50419861
PNG
(CHEMBL1957473)
Show SMILES COc1ccc(cc1)C1(N=C(N)N2CC(F)(F)CN=C12)c1cccc(c1)-c1cncnc1 |t:10,19|
Show InChI InChI=1S/C23H20F2N6O/c1-32-19-7-5-17(6-8-19)23(20-29-12-22(24,25)13-31(20)21(26)30-23)18-4-2-3-15(9-18)16-10-27-14-28-11-16/h2-11,14H,12-13H2,1H3,(H2,26,30)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 100n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-b...

Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50419868
PNG
(CHEMBL1957472)
Show SMILES NC1=NC(C2=NCC(F)(F)CN12)(c1ccncc1)c1cccc(c1)-c1cncnc1 |t:1,4|
Show InChI InChI=1S/C21H17F2N7/c22-20(23)11-28-18-21(16-4-6-25-7-5-16,29-19(24)30(18)12-20)17-3-1-2-14(8-17)15-9-26-13-27-10-15/h1-10,13H,11-12H2,(H2,24,29)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 107n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-b...

Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50419861
PNG
(CHEMBL1957473)
Show SMILES COc1ccc(cc1)C1(N=C(N)N2CC(F)(F)CN=C12)c1cccc(c1)-c1cncnc1 |t:10,19|
Show InChI InChI=1S/C23H20F2N6O/c1-32-19-7-5-17(6-8-19)23(20-29-12-22(24,25)13-31(20)21(26)30-23)18-4-2-3-15(9-18)16-10-27-14-28-11-16/h2-11,14H,12-13H2,1H3,(H2,26,30)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 182n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs

Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50419867
PNG
(CHEMBL1955882)
Show SMILES NC1=NC(C2=NCCCN12)(c1ccncc1)c1cccc(c1)-c1cncnc1 |t:1,4|
Show InChI InChI=1S/C21H19N7/c22-20-27-21(17-5-8-23-9-6-17,19-26-7-2-10-28(19)20)18-4-1-3-15(11-18)16-12-24-14-25-13-16/h1,3-6,8-9,11-14H,2,7,10H2,(H2,22,27)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 263n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-b...

Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50419869
PNG
(CHEMBL1957477)
Show SMILES COc1ccc(F)c(c1)-c1cccc(c1)C1(N=C(N)N2CC(F)(F)CN=C12)c1ccncc1 |t:18,27|
Show InChI InChI=1S/C24H20F3N5O/c1-33-18-5-6-20(25)19(12-18)15-3-2-4-17(11-15)24(16-7-9-29-10-8-16)21-30-13-23(26,27)14-32(21)22(28)31-24/h2-12H,13-14H2,1H3,(H2,28,31)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 282n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs

Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50419868
PNG
(CHEMBL1957472)
Show SMILES NC1=NC(C2=NCC(F)(F)CN12)(c1ccncc1)c1cccc(c1)-c1cncnc1 |t:1,4|
Show InChI InChI=1S/C21H17F2N7/c22-20(23)11-28-18-21(16-4-6-25-7-5-16,29-19(24)30(18)12-20)17-3-1-2-14(8-17)15-9-26-13-27-10-15/h1-10,13H,11-12H2,(H2,24,29)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 1.20E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs

Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50419870
PNG
(CHEMBL1957479)
Show SMILES COc1ccc(cc1)C1(N=C(N)N2CC(F)(F)CN=C12)c1cccc(Br)c1 |t:10,19|
Show InChI InChI=1S/C19H17BrF2N4O/c1-27-15-7-5-12(6-8-15)19(13-3-2-4-14(20)9-13)16-24-10-18(21,22)11-26(16)17(23)25-19/h2-9H,10-11H2,1H3,(H2,23,25)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 3.39E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-b...

Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%