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PDB code 2VKM

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 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

  (389/389 = 100%)
(Homo sapiens (Human))
BDBM50231937
PNG
(CHEMBL403268 | N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3...)
Show SMILES COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(cc(c2)C(=O)N[C@H](C)c2ccccc2)N(C)S(C)(=O)=O)c1
Show InChI InChI=1S/C36H42N4O6S/c1-25(28-15-9-6-10-16-28)38-35(42)29-20-30(22-31(21-29)40(2)47(4,44)45)36(43)39-33(19-26-12-7-5-8-13-26)34(41)24-37-23-27-14-11-17-32(18-27)46-3/h5-18,20-22,25,33-34,37,41H,19,23-24H2,1-4H3,(H,38,42)(H,39,43)/t25-,33+,34-/m1/s1
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PDB
Article
PubMed
1.80n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant memapsin 2


Bioorg Med Chem Lett 18: 1031-6 (2008)

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

  (389/389 = 100%)
(Homo sapiens (Human))
BDBM50231937
PNG
(CHEMBL403268 | N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3...)
Show SMILES COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(cc(c2)C(=O)N[C@H](C)c2ccccc2)N(C)S(C)(=O)=O)c1
Show InChI InChI=1S/C36H42N4O6S/c1-25(28-15-9-6-10-16-28)38-35(42)29-20-30(22-31(21-29)40(2)47(4,44)45)36(43)39-33(19-26-12-7-5-8-13-26)34(41)24-37-23-27-14-11-17-32(18-27)46-3/h5-18,20-22,25,33-34,37,41H,19,23-24H2,1-4H3,(H,38,42)(H,39,43)/t25-,33+,34-/m1/s1
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PDB
Article
PubMed
n/an/a 1n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of memapsin 2 expressed in CHO cells


Bioorg Med Chem Lett 18: 1031-6 (2008)

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

  (389/389 = 100%)
(Homo sapiens (Human))
BDBM50231937
PNG
(CHEMBL403268 | N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3...)
Show SMILES COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(cc(c2)C(=O)N[C@H](C)c2ccccc2)N(C)S(C)(=O)=O)c1
Show InChI InChI=1S/C36H42N4O6S/c1-25(28-15-9-6-10-16-28)38-35(42)29-20-30(22-31(21-29)40(2)47(4,44)45)36(43)39-33(19-26-12-7-5-8-13-26)34(41)24-37-23-27-14-11-17-32(18-27)46-3/h5-18,20-22,25,33-34,37,41H,19,23-24H2,1-4H3,(H,38,42)(H,39,43)/t25-,33+,34-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Patents


Similars

PDB
Article
PubMed
n/an/a 2.5n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human neuroblastoma cells


J Med Chem 55: 9195-207 (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