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PDB code 3UDM

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 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

  (396/396 = 100%)
(Homo sapiens (Human))
BDBM50397736
PNG
(CHEMBL2181979)
Show SMILES O=C(OCc1ccccc1)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc21
Show InChI InChI=1S/C19H18N2O3/c22-17(24-11-13-6-2-1-3-7-13)16-10-19(12-20-16)14-8-4-5-9-15(14)21-18(19)23/h1-9,16,20H,10-12H2,(H,21,23)/t16-,19-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 3.30E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 using NH-SEVNLAAEF-COOH as substrate after 30 mins by NMR analysis


J Med Chem 55: 9069-88 (2012)

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

  (396/396 = 100%)
(Homo sapiens (Human))
BDBM50397736
PNG
(CHEMBL2181979)
Show SMILES O=C(OCc1ccccc1)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc21
Show InChI InChI=1S/C19H18N2O3/c22-17(24-11-13-6-2-1-3-7-13)16-10-19(12-20-16)14-8-4-5-9-15(14)21-18(19)23/h1-9,16,20H,10-12H2,(H,21,23)/t16-,19-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 8.57E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by TMB-ELISA


J Med Chem 55: 9069-88 (2012)

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