BindingDB logo
myBDB logout

PDB code 3INH

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 6 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))
BDBM50303731
PNG
((5R)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3...)
Show SMILES CN1C(N)=N[C@](C1=O)(c1ccc(OC(F)(F)F)cc1)c1ccc(F)c(c1)-c1cncnc1 |r,c:3|
Show InChI InChI=1/C21H15F4N5O2/c1-30-18(31)20(29-19(30)26,13-2-5-15(6-3-13)32-21(23,24)25)14-4-7-17(22)16(8-14)12-9-27-11-28-10-12/h2-11H,1H3,(H2,26,29)/t20-/s2
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

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

Patents


Similars

AffyNet 
PDB
Article
PubMed
n/an/a 20n/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))
BDBM50303731
PNG
((5R)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3...)
Show SMILES CN1C(N)=N[C@](C1=O)(c1ccc(OC(F)(F)F)cc1)c1ccc(F)c(c1)-c1cncnc1 |r,c:3|
Show InChI InChI=1/C21H15F4N5O2/c1-30-18(31)20(29-19(30)26,13-2-5-15(6-3-13)32-21(23,24)25)14-4-7-17(22)16(8-14)12-9-27-11-28-10-12/h2-11H,1H3,(H2,26,29)/t20-/s2
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

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

Patents


Similars

AffyNet 
PDB
Article
PubMed
n/an/a 20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem Lett 20: 6597-605 (2010)

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

  (409/409 = 100%)
(Homo sapiens (Human))
BDBM50303731
PNG
((5R)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3...)
Show SMILES CN1C(N)=N[C@](C1=O)(c1ccc(OC(F)(F)F)cc1)c1ccc(F)c(c1)-c1cncnc1 |r,c:3|
Show InChI InChI=1/C21H15F4N5O2/c1-30-18(31)20(29-19(30)26,13-2-5-15(6-3-13)32-21(23,24)25)14-4-7-17(22)16(8-14)12-9-27-11-28-10-12/h2-11H,1H3,(H2,26,29)/t20-/s2
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

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

Patents


Similars

AffyNet 
PDB
Article
PubMed
n/an/a 40n/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))
BDBM50303731
PNG
((5R)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3...)
Show SMILES CN1C(N)=N[C@](C1=O)(c1ccc(OC(F)(F)F)cc1)c1ccc(F)c(c1)-c1cncnc1 |r,c:3|
Show InChI InChI=1/C21H15F4N5O2/c1-30-18(31)20(29-19(30)26,13-2-5-15(6-3-13)32-21(23,24)25)14-4-7-17(22)16(8-14)12-9-27-11-28-10-12/h2-11H,1H3,(H2,26,29)/t20-/s2
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

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

Patents


Similars

AffyNet 
PDB
Article
PubMed
n/an/an/an/a 20n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by cell-based assay


Bioorg Med Chem Lett 20: 6597-605 (2010)

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

  (409/409 = 100%)
(Homo sapiens (Human))
BDBM50303731
PNG
((5R)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3...)
Show SMILES CN1C(N)=N[C@](C1=O)(c1ccc(OC(F)(F)F)cc1)c1ccc(F)c(c1)-c1cncnc1 |r,c:3|
Show InChI InChI=1/C21H15F4N5O2/c1-30-18(31)20(29-19(30)26,13-2-5-15(6-3-13)32-21(23,24)25)14-4-7-17(22)16(8-14)12-9-27-11-28-10-12/h2-11H,1H3,(H2,26,29)/t20-/s2
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

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

Patents


Similars

AffyNet 
PDB
Article
PubMed
n/an/an/an/a 70n/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))
BDBM50303731
PNG
((5R)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3...)
Show SMILES CN1C(N)=N[C@](C1=O)(c1ccc(OC(F)(F)F)cc1)c1ccc(F)c(c1)-c1cncnc1 |r,c:3|
Show InChI InChI=1/C21H15F4N5O2/c1-30-18(31)20(29-19(30)26,13-2-5-15(6-3-13)32-21(23,24)25)14-4-7-17(22)16(8-14)12-9-27-11-28-10-12/h2-11H,1H3,(H2,26,29)/t20-/s2
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

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

Patents


Similars

AffyNet 
PDB
Article
PubMed
n/an/an/an/a 270n/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