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PDB code 3INE

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 4 hits Enzyme Inhibition Constant Data   
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 (BACE)

  (409/409 = 100%)
(Homo sapiens (Human))
BDBM50303734
PNG
((S)-5-Adamantan-1-yl-2-amino-5-(4-methoxy-3-methyl...)
Show SMILES COc1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2 |r,t:11,TLB:9:17:20:24.22.23,THB:22:21:18:24.23.25,22:23:20.21.26:18,25:23:20:26.17.18,25:17:20:24.22.23|
Show InChI InChI=1/C22H29N3O2/c1-13-6-17(4-5-18(13)27-3)22(19(26)25(2)20(23)24-22)21-10-14-7-15(11-21)9-16(8-14)12-21/h4-6,14-16H,7-12H2,1-3H3,(H2,23,24)/t14?,15?,16?,21?,22-/s2
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n/an/a 170n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET based peptide cleavage assay


J Med Chem 53: 1146-58 (2010)

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

  (409/409 = 100%)
(Homo sapiens (Human))
BDBM50303734
PNG
((S)-5-Adamantan-1-yl-2-amino-5-(4-methoxy-3-methyl...)
Show SMILES COc1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2 |r,t:11,TLB:9:17:20:24.22.23,THB:22:21:18:24.23.25,22:23:20.21.26:18,25:23:20:26.17.18,25:17:20:24.22.23|
Show InChI InChI=1/C22H29N3O2/c1-13-6-17(4-5-18(13)27-3)22(19(26)25(2)20(23)24-22)21-10-14-7-15(11-21)9-16(8-14)12-21/h4-6,14-16H,7-12H2,1-3H3,(H2,23,24)/t14?,15?,16?,21?,22-/s2
PDB
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n/an/a 270n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET based peptide cleavage assay


J Med Chem 53: 1146-58 (2010)

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

  (409/409 = 100%)
(Homo sapiens (Human))
BDBM50303734
PNG
((S)-5-Adamantan-1-yl-2-amino-5-(4-methoxy-3-methyl...)
Show SMILES COc1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2 |r,t:11,TLB:9:17:20:24.22.23,THB:22:21:18:24.23.25,22:23:20.21.26:18,25:23:20:26.17.18,25:17:20:24.22.23|
Show InChI InChI=1/C22H29N3O2/c1-13-6-17(4-5-18(13)27-3)22(19(26)25(2)20(23)24-22)21-10-14-7-15(11-21)9-16(8-14)12-21/h4-6,14-16H,7-12H2,1-3H3,(H2,23,24)/t14?,15?,16?,21?,22-/s2
PDB
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n/an/an/an/a 230n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA


J Med Chem 53: 1146-58 (2010)

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

  (409/409 = 100%)
(Homo sapiens (Human))
BDBM50303734
PNG
((S)-5-Adamantan-1-yl-2-amino-5-(4-methoxy-3-methyl...)
Show SMILES COc1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2 |r,t:11,TLB:9:17:20:24.22.23,THB:22:21:18:24.23.25,22:23:20.21.26:18,25:23:20:26.17.18,25:17:20:24.22.23|
Show InChI InChI=1/C22H29N3O2/c1-13-6-17(4-5-18(13)27-3)22(19(26)25(2)20(23)24-22)21-10-14-7-15(11-21)9-16(8-14)12-21/h4-6,14-16H,7-12H2,1-3H3,(H2,23,24)/t14?,15?,16?,21?,22-/s2
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
PDB
Article
PubMed
n/an/an/an/a 130n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA


J Med Chem 53: 1146-58 (2010)

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

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output