BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Marvin 2D Structure

The following similar (0.9) ligands are found in BindingDB

Wt: 425.4 sim=0.87
BDBM50398261
Wt: 425.4 sim=0.85
BDBM50398267
Wt: 494.5 sim=0.98
BDBM50398268
Wt: 456.4 sim=0.89
BDBM50398269
Wt: 439.4 sim=0.91
BDBM50398270
Wt: 476.5 sim=1.00
BDBM50393088
Wt: 463.5 sim=0.92
BDBM50393089
Wt: 512.5 sim=0.94
BDBM50393090

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 32 hits in this display   
Target
(Institution)
LigandTarget
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 2 (BACE2)


(Homo sapiens (human))
BDBM50393088
PNG
(CHEMBL2152903)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(c1)C#CC
Show InChI InChI=1S/C30H25FN4O/c1-4-8-20-14-22(17-33-16-20)21-9-6-10-23(15-21)30(24-13-19(3)29(36)35(5-2)18-24)25-11-7-12-26(31)27(25)28(32)34-30/h6-7,9-18H,5H2,1-3H3,(H2,32,34)/t30-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
Article
PubMed
7.5n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE2 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...


J Med Chem 55: 9346-61 (2012)

More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (human))
BDBM50398267
PNG
(CHEMBL2177304)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)C#CC1CC1
Show InChI InChI=1S/C27H24FN3O/c1-3-31-16-21(14-17(2)26(31)32)27(22-8-5-9-23(28)24(22)25(29)30-27)20-7-4-6-19(15-20)13-12-18-10-11-18/h4-9,14-16,18H,3,10-11H2,1-2H3,(H2,29,30)/t27-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
Article
PubMed
78n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE2 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...


J Med Chem 55: 9346-61 (2012)

More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (human))
BDBM50398261
PNG
(CHEMBL2177919)
Show SMILES Cc1cc(cn(C)c1=O)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C25H20FN5O/c1-15-9-19(13-31(2)24(15)32)25(20-7-4-8-21(26)22(20)23(27)30-25)18-6-3-5-16(10-18)17-11-28-14-29-12-17/h3-14H,1-2H3,(H2,27,30)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
Article
PubMed
740n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE2 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...


J Med Chem 55: 9346-61 (2012)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50393088
PNG
(CHEMBL2152903)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(c1)C#CC
Show InChI InChI=1S/C30H25FN4O/c1-4-8-20-14-22(17-33-16-20)21-9-6-10-23(15-21)30(24-13-19(3)29(36)35(5-2)18-24)25-11-7-12-26(31)27(25)28(32)34-30/h6-7,9-18H,5H2,1-3H3,(H2,32,34)/t30-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
PDB
Article
PubMed
n/an/a 0.160n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay


J Med Chem 55: 9346-61 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50393088
PNG
(CHEMBL2152903)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(c1)C#CC
Show InChI InChI=1S/C30H25FN4O/c1-4-8-20-14-22(17-33-16-20)21-9-6-10-23(15-21)30(24-13-19(3)29(36)35(5-2)18-24)25-11-7-12-26(31)27(25)28(32)34-30/h6-7,9-18H,5H2,1-3H3,(H2,32,34)/t30-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
PDB
Article
n/an/a 0.200n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BACE1 by secreted AAPbeta release assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50398268
PNG
(CHEMBL2177303)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cc(F)cc2F)c1cccc(c1)-c1cncc(c1)C#CC
Show InChI InChI=1S/C30H24F2N4O/c1-4-7-19-11-21(16-34-15-19)20-8-6-9-22(12-20)30(23-10-18(3)29(37)36(5-2)17-23)25-13-24(31)14-26(32)27(25)28(33)35-30/h6,8-17H,5H2,1-3H3,(H2,33,35)/t30-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
Article
PubMed
n/an/a 0.380n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay


J Med Chem 55: 9346-61 (2012)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50398267
PNG
(CHEMBL2177304)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)C#CC1CC1
Show InChI InChI=1S/C27H24FN3O/c1-3-31-16-21(14-17(2)26(31)32)27(22-8-5-9-23(28)24(22)25(29)30-27)20-7-4-6-19(15-20)13-12-18-10-11-18/h4-9,14-16,18H,3,10-11H2,1-2H3,(H2,29,30)/t27-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
Article
PubMed
n/an/a 0.760n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay


J Med Chem 55: 9346-61 (2012)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50393089
PNG
(CHEMBL2152904)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(c1)C#N
Show InChI InChI=1S/C28H22FN5O/c1-3-34-16-22(10-17(2)27(34)35)28(23-8-5-9-24(29)25(23)26(31)33-28)21-7-4-6-19(12-21)20-11-18(13-30)14-32-15-20/h4-12,14-16H,3H2,1-2H3,(H2,31,33)/t28-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
Article
PubMed
n/an/a 1.80n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay


J Med Chem 55: 9346-61 (2012)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50393088
PNG
(CHEMBL2152903)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(c1)C#CC
Show InChI InChI=1S/C30H25FN4O/c1-4-8-20-14-22(17-33-16-20)21-9-6-10-23(15-21)30(24-13-19(3)29(36)35(5-2)18-24)25-11-7-12-26(31)27(25)28(32)34-30/h6-7,9-18H,5H2,1-3H3,(H2,32,34)/t30-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
PDB
Article
n/an/a 2n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BACE1 by diluted TR-FRET assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50393089
PNG
(CHEMBL2152904)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(c1)C#N
Show InChI InChI=1S/C28H22FN5O/c1-3-34-16-22(10-17(2)27(34)35)28(23-8-5-9-24(29)25(23)26(31)33-28)21-7-4-6-19(12-21)20-11-18(13-30)14-32-15-20/h4-12,14-16H,3H2,1-2H3,(H2,31,33)/t28-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
Article
n/an/a 2n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BACE1 by secreted AAPbeta release assay


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50393088
PNG
(CHEMBL2152903)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(c1)C#CC
Show InChI InChI=1S/C30H25FN4O/c1-4-8-20-14-22(17-33-16-20)21-9-6-10-23(15-21)30(24-13-19(3)29(36)35(5-2)18-24)25-11-7-12-26(31)27(25)28(32)34-30/h6-7,9-18H,5H2,1-3H3,(H2,32,34)/t30-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
PDB
Article
PubMed
n/an/a 2.40n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...


J Med Chem 55: 9346-61 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1 (BACE1)


(Mus musculus (Mouse))
BDBM50393088
PNG
(CHEMBL2152903)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(c1)C#CC
Show InChI InChI=1S/C30H25FN4O/c1-4-8-20-14-22(17-33-16-20)21-9-6-10-23(15-21)30(24-13-19(3)29(36)35(5-2)18-24)25-11-7-12-26(31)27(25)28(32)34-30/h6-7,9-18H,5H2,1-3H3,(H2,32,34)/t30-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
PDB
Article
PubMed
n/an/a 2.60n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE1-mediated amyloid beta 40 release in C57/BL6 mouse primary cortical neurons after overnight incubation by ELISA


J Med Chem 55: 9346-61 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50398268
PNG
(CHEMBL2177303)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cc(F)cc2F)c1cccc(c1)-c1cncc(c1)C#CC
Show InChI InChI=1S/C30H24F2N4O/c1-4-7-19-11-21(16-34-15-19)20-8-6-9-22(12-20)30(23-10-18(3)29(37)36(5-2)17-23)25-13-24(31)14-26(32)27(25)28(33)35-30/h6,8-17H,5H2,1-3H3,(H2,33,35)/t30-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
Article
PubMed
n/an/a 2.60n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...


J Med Chem 55: 9346-61 (2012)

More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Mus musculus (Mouse))
BDBM50398267
PNG
(CHEMBL2177304)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)C#CC1CC1
Show InChI InChI=1S/C27H24FN3O/c1-3-31-16-21(14-17(2)26(31)32)27(22-8-5-9-23(28)24(22)25(29)30-27)20-7-4-6-19(15-20)13-12-18-10-11-18/h4-9,14-16,18H,3,10-11H2,1-2H3,(H2,29,30)/t27-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 3.40n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE1-mediated amyloid beta 40 release in C57/BL6 mouse primary cortical neurons after overnight incubation by ELISA


J Med Chem 55: 9346-61 (2012)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50393090
PNG
(CHEMBL2152905)
Show SMILES CCn1cc(cc(C(F)F)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(c1)C#CC
Show InChI InChI=1S/C30H23F3N4O/c1-3-7-18-12-20(16-35-15-18)19-8-5-9-21(13-19)30(24-10-6-11-25(31)26(24)28(34)36-30)22-14-23(27(32)33)29(38)37(4-2)17-22/h5-6,8-17,27H,4H2,1-2H3,(H2,34,36)/t30-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
Article
n/an/a 4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BACE1 by secreted AAPbeta release assay


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50398269
PNG
(CHEMBL2177301)
Show SMILES CCn1cc(cc(C)c1=O)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(F)c1
Show InChI InChI=1S/C27H22F2N4O/c1-3-33-15-20(10-16(2)26(33)34)27(22-8-5-9-23(29)24(22)25(30)32-27)19-7-4-6-17(11-19)18-12-21(28)14-31-13-18/h4-15H,3H2,1-2H3,(H2,30,32)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
Article
PubMed
n/an/a 4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay


J Med Chem 55: 9346-61 (2012)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50393090
PNG
(CHEMBL2152905)
Show SMILES CCn1cc(cc(C(F)F)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(c1)C#CC
Show InChI InChI=1S/C30H23F3N4O/c1-3-7-18-12-20(16-35-15-18)19-8-5-9-21(13-19)30(24-10-6-11-25(31)26(24)28(34)36-30)22-14-23(27(32)33)29(38)37(4-2)17-22/h5-6,8-17,27H,4H2,1-2H3,(H2,34,36)/t30-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
Article
n/an/a 6n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BACE1 by diluted TR-FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50398267
PNG
(CHEMBL2177304)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)C#CC1CC1
Show InChI InChI=1S/C27H24FN3O/c1-3-31-16-21(14-17(2)26(31)32)27(22-8-5-9-23(28)24(22)25(29)30-27)20-7-4-6-19(15-20)13-12-18-10-11-18/h4-9,14-16,18H,3,10-11H2,1-2H3,(H2,29,30)/t27-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
Article
PubMed
n/an/a 6.10n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...


J Med Chem 55: 9346-61 (2012)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50393089
PNG
(CHEMBL2152904)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(c1)C#N
Show InChI InChI=1S/C28H22FN5O/c1-3-34-16-22(10-17(2)27(34)35)28(23-8-5-9-24(29)25(23)26(31)33-28)21-7-4-6-19(12-21)20-11-18(13-30)14-32-15-20/h4-12,14-16H,3H2,1-2H3,(H2,31,33)/t28-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
Article
n/an/a 8n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BACE1 by diluted TR-FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50393089
PNG
(CHEMBL2152904)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(c1)C#N
Show InChI InChI=1S/C28H22FN5O/c1-3-34-16-22(10-17(2)27(34)35)28(23-8-5-9-24(29)25(23)26(31)33-28)21-7-4-6-19(12-21)20-11-18(13-30)14-32-15-20/h4-12,14-16H,3H2,1-2H3,(H2,31,33)/t28-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
Article
PubMed
n/an/a 8.30n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...


J Med Chem 55: 9346-61 (2012)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50398270
PNG
(CHEMBL2177920)
Show SMILES CCn1cc(cc(C)c1=O)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C26H22FN5O/c1-3-32-14-20(10-16(2)25(32)33)26(21-8-5-9-22(27)23(21)24(28)31-26)19-7-4-6-17(11-19)18-12-29-15-30-13-18/h4-15H,3H2,1-2H3,(H2,28,31)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
Article
PubMed
n/an/a 9.10n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay


J Med Chem 55: 9346-61 (2012)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50398261
PNG
(CHEMBL2177919)
Show SMILES Cc1cc(cn(C)c1=O)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C25H20FN5O/c1-15-9-19(13-31(2)24(15)32)25(20-7-4-8-21(26)22(20)23(27)30-25)18-6-3-5-16(10-18)17-11-28-14-29-12-17/h3-14H,1-2H3,(H2,27,30)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
Article
PubMed
n/an/a 11n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay


J Med Chem 55: 9346-61 (2012)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50398269
PNG
(CHEMBL2177301)
Show SMILES CCn1cc(cc(C)c1=O)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(F)c1
Show InChI InChI=1S/C27H22F2N4O/c1-3-33-15-20(10-16(2)26(33)34)27(22-8-5-9-23(29)24(22)25(30)32-27)19-7-4-6-17(11-19)18-12-21(28)14-31-13-18/h4-15H,3H2,1-2H3,(H2,30,32)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
Article
PubMed
n/an/a 13n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...


J Med Chem 55: 9346-61 (2012)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50398270
PNG
(CHEMBL2177920)
Show SMILES CCn1cc(cc(C)c1=O)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C26H22FN5O/c1-3-32-14-20(10-16(2)25(32)33)26(21-8-5-9-22(27)23(21)24(28)31-26)19-7-4-6-17(11-19)18-12-29-15-30-13-18/h4-15H,3H2,1-2H3,(H2,28,31)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
Article
PubMed
n/an/a 16n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...


J Med Chem 55: 9346-61 (2012)

More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Mus musculus (Mouse))
BDBM50398261
PNG
(CHEMBL2177919)
Show SMILES Cc1cc(cn(C)c1=O)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C25H20FN5O/c1-15-9-19(13-31(2)24(15)32)25(20-7-4-8-21(26)22(20)23(27)30-25)18-6-3-5-16(10-18)17-11-28-14-29-12-17/h3-14H,1-2H3,(H2,27,30)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 30n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE1-mediated amyloid beta 40 release in C57/BL6 mouse primary cortical neurons after overnight incubation by ELISA


J Med Chem 55: 9346-61 (2012)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50398261
PNG
(CHEMBL2177919)
Show SMILES Cc1cc(cn(C)c1=O)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C25H20FN5O/c1-15-9-19(13-31(2)24(15)32)25(20-7-4-8-21(26)22(20)23(27)30-25)18-6-3-5-16(10-18)17-11-28-14-29-12-17/h3-14H,1-2H3,(H2,27,30)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
Article
PubMed
n/an/a 61n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...


J Med Chem 55: 9346-61 (2012)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50398269
PNG
(CHEMBL2177301)
Show SMILES CCn1cc(cc(C)c1=O)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(F)c1
Show InChI InChI=1S/C27H22F2N4O/c1-3-33-15-20(10-16(2)26(33)34)27(22-8-5-9-23(29)24(22)25(30)32-27)19-7-4-6-17(11-19)18-12-21(28)14-31-13-18/h4-15H,3H2,1-2H3,(H2,30,32)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
Article
PubMed
n/an/a 2.70E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by IonWorks assay


J Med Chem 55: 9346-61 (2012)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50393088
PNG
(CHEMBL2152903)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(c1)C#CC
Show InChI InChI=1S/C30H25FN4O/c1-4-8-20-14-22(17-33-16-20)21-9-6-10-23(15-21)30(24-13-19(3)29(36)35(5-2)18-24)25-11-7-12-26(31)27(25)28(32)34-30/h6-7,9-18H,5H2,1-3H3,(H2,32,34)/t30-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
Article
PubMed
n/an/a 2.80E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by IonWorks assay


J Med Chem 55: 9346-61 (2012)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50398268
PNG
(CHEMBL2177303)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cc(F)cc2F)c1cccc(c1)-c1cncc(c1)C#CC
Show InChI InChI=1S/C30H24F2N4O/c1-4-7-19-11-21(16-34-15-19)20-8-6-9-22(12-20)30(23-10-18(3)29(37)36(5-2)17-23)25-13-24(31)14-26(32)27(25)28(33)35-30/h6,8-17H,5H2,1-3H3,(H2,33,35)/t30-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
Article
PubMed
n/an/a 3.10E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by IonWorks assay


J Med Chem 55: 9346-61 (2012)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50398267
PNG
(CHEMBL2177304)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)C#CC1CC1
Show InChI InChI=1S/C27H24FN3O/c1-3-31-16-21(14-17(2)26(31)32)27(22-8-5-9-23(28)24(22)25(29)30-27)20-7-4-6-19(15-20)13-12-18-10-11-18/h4-9,14-16,18H,3,10-11H2,1-2H3,(H2,29,30)/t27-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
Article
PubMed
n/an/a 8.50E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by IonWorks assay


J Med Chem 55: 9346-61 (2012)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50398270
PNG
(CHEMBL2177920)
Show SMILES CCn1cc(cc(C)c1=O)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C26H22FN5O/c1-3-32-14-20(10-16(2)25(32)33)26(21-8-5-9-22(27)23(21)24(28)31-26)19-7-4-6-17(11-19)18-12-29-15-30-13-18/h4-15H,3H2,1-2H3,(H2,28,31)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
Article
PubMed
n/an/a 1.50E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by IonWorks assay


J Med Chem 55: 9346-61 (2012)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50398261
PNG
(CHEMBL2177919)
Show SMILES Cc1cc(cn(C)c1=O)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C25H20FN5O/c1-15-9-19(13-31(2)24(15)32)25(20-7-4-8-21(26)22(20)23(27)30-25)18-6-3-5-16(10-18)17-11-28-14-29-12-17/h3-14H,1-2H3,(H2,27,30)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
Article
PubMed
n/an/a>3.30E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by IonWorks assay


J Med Chem 55: 9346-61 (2012)

More data for this
Ligand-Target Pair