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PDB code 5T1U

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
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1

  (409/409 = 100%)
(Homo sapiens (Human))
BDBM50259973
PNG
(CHEMBL4098403)
Show SMILES C[C@]1(CCSC(N)=N1)c1cc(CNC2(CC2)C(F)(F)F)c(F)cc1F
Show InChI InChI=1S/C16H18F5N3S/c1-14(4-5-25-13(22)24-14)10-6-9(11(17)7-12(10)18)8-23-15(2-3-15)16(19,20)21/h6-7,23H,2-5,8H2,1H3,(H2,22,24)/t14-/m0/s1
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PC sid
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Similars

Article
PubMed
n/an/a 18n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells expressing wild type APP695 assessed as reduction in soluble APPbeta level after 18 hrs by ELISA


J Med Chem 60: 386-402 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01451
BindingDB Entry DOI: 10.7270/Q2154KHX
More data for this
Ligand-Target Pair
Beta-secretase 1

  (409/409 = 100%)
(Homo sapiens (Human))
BDBM50259973
PNG
(CHEMBL4098403)
Show SMILES C[C@]1(CCSC(N)=N1)c1cc(CNC2(CC2)C(F)(F)F)c(F)cc1F
Show InChI InChI=1S/C16H18F5N3S/c1-14(4-5-25-13(22)24-14)10-6-9(11(17)7-12(10)18)8-23-15(2-3-15)16(19,20)21/h6-7,23H,2-5,8H2,1H3,(H2,22,24)/t14-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 69n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH as substrate after 3 hrs by fluorescence polarization ass...


J Med Chem 60: 386-402 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01451
BindingDB Entry DOI: 10.7270/Q2154KHX
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