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PDB code 5I3X

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

  (409/411 > 99%)
(Homo sapiens (Human))
BDBM50172104
PNG
(CHEMBL3808441)
Show SMILES CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)-c1ccccc1C#CCC1(CC1)NC(=O)c1ccc(F)cc1
Show InChI InChI=1S/C37H39FN4O2/c1-36(2,3)21-22-40-33(43)17-13-28-24-29-23-27(12-16-32(29)41-34(28)39)31-9-5-4-7-25(31)8-6-18-37(19-20-37)42-35(44)26-10-14-30(38)15-11-26/h4-5,7,9-12,14-16,23-24H,13,17-22H2,1-3H3,(H2,39,41)(H,40,43)(H,42,44)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 9n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in HEK293 cells using peptide sequence EVNLAAEF as substrate preincubated for 60 mins followed by sub...


J Med Chem 59: 3732-49 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01917
BindingDB Entry DOI: 10.7270/Q2RF5WXP
More data for this
Ligand-Target Pair
Beta-secretase 1

  (409/411 > 99%)
(Homo sapiens (Human))
BDBM50172104
PNG
(CHEMBL3808441)
Show SMILES CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)-c1ccccc1C#CCC1(CC1)NC(=O)c1ccc(F)cc1
Show InChI InChI=1S/C37H39FN4O2/c1-36(2,3)21-22-40-33(43)17-13-28-24-29-23-27(12-16-32(29)41-34(28)39)31-9-5-4-7-25(31)8-6-18-37(19-20-37)42-35(44)26-10-14-30(38)15-11-26/h4-5,7,9-12,14-16,23-24H,13,17-22H2,1-3H3,(H2,39,41)(H,40,43)(H,42,44)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 191n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) by cell based assay


J Med Chem 59: 3732-49 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01917
BindingDB Entry DOI: 10.7270/Q2RF5WXP
More data for this
Ligand-Target Pair
Beta-secretase 1

  (409/411 > 99%)
(Homo sapiens (Human))
BDBM50172104
PNG
(CHEMBL3808441)
Show SMILES CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)-c1ccccc1C#CCC1(CC1)NC(=O)c1ccc(F)cc1
Show InChI InChI=1S/C37H39FN4O2/c1-36(2,3)21-22-40-33(43)17-13-28-24-29-23-27(12-16-32(29)41-34(28)39)31-9-5-4-7-25(31)8-6-18-37(19-20-37)42-35(44)26-10-14-30(38)15-11-26/h4-5,7,9-12,14-16,23-24H,13,17-22H2,1-3H3,(H2,39,41)(H,40,43)(H,42,44)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/an/a 8n/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 (unknown origin) by surface plasmon resonance spectroscopic analysis


J Med Chem 59: 3732-49 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01917
BindingDB Entry DOI: 10.7270/Q2RF5WXP
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