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PDB code 5HTZ

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

  (412/412 = 100%)
(Homo sapiens (Human))
BDBM143227
PNG
(US8940748, 52 | US9029362, 52 | US9687494, 52)
Show SMILES CC#Cc1cncc(c1)-c1cc(Cl)c(s1)[C@]1(C)CS(=O)(=O)N(C)C(=N)N1
Show InChI InChI=1/C17H17ClN4O2S2/c1-4-5-11-6-12(9-20-8-11)14-7-13(18)15(25-14)17(2)10-26(23,24)22(3)16(19)21-17/h6-9H,10H2,1-3H3,(H2,19,21)/t17-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
PDB
UniChem
US Patent
2.39n/an/an/an/an/an/a5.01n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The protocol that was used to determine the recited values isdescribed as follows.BACE1 HTRF FRET AssayReagentsNa+-Acetate pH 5.01% Brij-35GlycerolDi...


US Patent US8940748 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81MM
More data for this
Ligand-Target Pair
Beta-secretase 1

  (412/412 = 100%)
(Homo sapiens (Human))
BDBM143227
PNG
(US8940748, 52 | US9029362, 52 | US9687494, 52)
Show SMILES CC#Cc1cncc(c1)-c1cc(Cl)c(s1)[C@]1(C)CS(=O)(=O)N(C)C(=N)N1
Show InChI InChI=1/C17H17ClN4O2S2/c1-4-5-11-6-12(9-20-8-11)14-7-13(18)15(25-14)17(2)10-26(23,24)22(3)16(19)21-17/h6-9H,10H2,1-3H3,(H2,19,21)/t17-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
PDB
UniChem
US Patent
2.39 -50.0n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay monit...


US Patent US9029362 (2015)


BindingDB Entry DOI: 10.7270/Q2X63KP6
More data for this
Ligand-Target Pair
Beta-secretase 1

  (412/412 = 100%)
(Homo sapiens (Human))
BDBM143227
PNG
(US8940748, 52 | US9029362, 52 | US9687494, 52)
Show SMILES CC#Cc1cncc(c1)-c1cc(Cl)c(s1)[C@]1(C)CS(=O)(=O)N(C)C(=N)N1
Show InChI InChI=1/C17H17ClN4O2S2/c1-4-5-11-6-12(9-20-8-11)14-7-13(18)15(25-14)17(2)10-26(23,24)22(3)16(19)21-17/h6-9H,10H2,1-3H3,(H2,19,21)/t17-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
PDB
UniChem
Article
US Patent
2.39E+3n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay monitored the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY...


US Patent US9687494 (2017)


Article DOI: 10.1021/jm021079g
BindingDB Entry DOI: 10.7270/Q2CJ8BN7
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