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PDB code 3UDR

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 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)

  (396/396 = 100%)
(Homo sapiens (Human))
BDBM50397730
PNG
(CHEMBL2181985)
Show SMILES O=C(OC1(CCCCC1)C#N)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc21 |r|
Show InChI InChI=1/C19H21N3O3/c20-11-18(8-4-1-5-9-18)25-16(23)15-10-19(12-21-15)13-6-2-3-7-14(13)22-17(19)24/h2-3,6-7,15,21H,1,4-5,8-10,12H2,(H,22,24)/t15-,19-/s2
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UniProtKB/SwissProt

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

Similars

AffyNet 
PDB
Article
PubMed
n/an/a 1.10E+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 (BACE)

  (396/396 = 100%)
(Homo sapiens (Human))
BDBM50397730
PNG
(CHEMBL2181985)
Show SMILES O=C(OC1(CCCCC1)C#N)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc21 |r|
Show InChI InChI=1/C19H21N3O3/c20-11-18(8-4-1-5-9-18)25-16(23)15-10-19(12-21-15)13-6-2-3-7-14(13)22-17(19)24/h2-3,6-7,15,21H,1,4-5,8-10,12H2,(H,22,24)/t15-,19-/s2
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
PDB
Article
PubMed
n/an/a 2.54E+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