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PDB code 2B8V

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 1 hit 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)

  (402/404 > 99%)
(Homo sapiens (Human))
BDBM16024
PNG
(3-benzoyl-N-[(2S,3R)-4-(cyclopropylamino)-3-hydrox...)
Show SMILES CN(c1cc(cc(c1)C(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)S(C)(=O)=O |r|
Show InChI InChI=1/C29H33N3O5S/c1-32(38(2,36)37)25-17-22(28(34)21-11-7-4-8-12-21)16-23(18-25)29(35)31-26(15-20-9-5-3-6-10-20)27(33)19-30-24-13-14-24/h3-12,16-18,24,26-27,30,33H,13-15,19H2,1-2H3,(H,31,35)/t26-,27+/s2
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PC cid
PC sid
PDB
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Similars

AffyNet 
PDB
Article
PubMed
n/an/a 98n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...


Bioorg Med Chem Lett 16: 641-4 (2006)

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

Similar Ligands in BindingDB*

Found 1 hit 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)

  (402/404 > 99%)
(Homo sapiens (Human))
BDBM16027
PNG
(3-benzyl-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy...)
Show SMILES CN(c1cc(Cc2ccccc2)cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)S(C)(=O)=O |r|
Show InChI InChI=1/C29H35N3O4S/c1-32(37(2,35)36)26-17-23(15-21-9-5-3-6-10-21)16-24(19-26)29(34)31-27(18-22-11-7-4-8-12-22)28(33)20-30-25-13-14-25/h3-12,16-17,19,25,27-28,30,33H,13-15,18,20H2,1-2H3,(H,31,34)/t27-,28+/s2
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 4.63E+3n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...


Bioorg Med Chem Lett 16: 641-4 (2006)

More data for this
Ligand-Target Pair

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output