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PDB code 2IRZ

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 4 hits 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

  (402/404 > 99%)
(Homo sapiens (Human))
BDBM16041
PNG
(3-{5-[(1R)-1-amino-1-methyl-2-phenylethyl]-1,3,4-o...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1nnc(o1)[C@](C)(N)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C28H30FN5O4S/c1-18(20-10-12-23(29)13-11-20)31-25(35)21-14-22(16-24(15-21)34(3)39(4,36)37)26-32-33-27(38-26)28(2,30)17-19-8-6-5-7-9-19/h5-16,18H,17,30H2,1-4H3,(H,31,35)/t18-,28-/m1/s1
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PDB
Article
PubMed
n/an/a 9n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 17: 5831-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.040
BindingDB Entry DOI: 10.7270/Q2QV3M7G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1

  (402/404 > 99%)
(Homo sapiens (Human))
BDBM16041
PNG
(3-{5-[(1R)-1-amino-1-methyl-2-phenylethyl]-1,3,4-o...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1nnc(o1)[C@](C)(N)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C28H30FN5O4S/c1-18(20-10-12-23(29)13-11-20)31-25(35)21-14-22(16-24(15-21)34(3)39(4,36)37)26-32-33-27(38-26)28(2,30)17-19-8-6-5-7-9-19/h5-16,18H,17,30H2,1-4H3,(H,31,35)/t18-,28-/m1/s1
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B.MOAD
antibodypedia
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PC sid
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MMDB
PDB
Article
PubMed
n/an/a 12n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 20: 1885-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.137
BindingDB Entry DOI: 10.7270/Q21Z44JX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1

  (402/404 > 99%)
(Homo sapiens (Human))
BDBM16041
PNG
(3-{5-[(1R)-1-amino-1-methyl-2-phenylethyl]-1,3,4-o...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1nnc(o1)[C@](C)(N)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C28H30FN5O4S/c1-18(20-10-12-23(29)13-11-20)31-25(35)21-14-22(16-24(15-21)34(3)39(4,36)37)26-32-33-27(38-26)28(2,30)17-19-8-6-5-7-9-19/h5-16,18H,17,30H2,1-4H3,(H,31,35)/t18-,28-/m1/s1
PDB
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KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
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MMDB
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PC sid
PDB
UniChem

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PDB
Article
PubMed
n/an/a 12n/an/an/an/a4.537



Merck Research Laboratories



Assay Description
For BACE activity assay using recombinant MBP-APP_NFEV substrate, BACE was incubated with purified MBP-APP_NFEV substrate in reaction buffer containi...


J Med Chem 49: 7270-3 (2006)


Article DOI: 10.1021/jm061046r
BindingDB Entry DOI: 10.7270/Q2513WGP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1

  (402/404 > 99%)
(Homo sapiens (Human))
BDBM16041
PNG
(3-{5-[(1R)-1-amino-1-methyl-2-phenylethyl]-1,3,4-o...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1nnc(o1)[C@](C)(N)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C28H30FN5O4S/c1-18(20-10-12-23(29)13-11-20)31-25(35)21-14-22(16-24(15-21)34(3)39(4,36)37)26-32-33-27(38-26)28(2,30)17-19-8-6-5-7-9-19/h5-16,18H,17,30H2,1-4H3,(H,31,35)/t18-,28-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Patents


Similars

MMDB
PDB
Article
PubMed
n/an/a 60n/an/an/an/a7.2n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of secreted APPbeta-NF production at pH 7.2


Bioorg Med Chem Lett 20: 1885-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.137
BindingDB Entry DOI: 10.7270/Q21Z44JX
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