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PDB code 5CLM

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 5 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 (BACE1)

  (392/401 = 98%)
(Mus musculus (Mouse))
BDBM50131775
PNG
(CHEMBL3634122)
Show SMILES C[C@]1(COCC(N)=N1)c1cccc(NC(=O)c2ccc(Cl)cn2)c1
Show InChI InChI=1S/C17H17ClN4O2/c1-17(10-24-9-15(19)22-17)11-3-2-4-13(7-11)21-16(23)14-6-5-12(18)8-20-14/h2-8H,9-10H2,1H3,(H2,19,22)(H,21,23)/t17-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

PubMed
n/an/a 7.40n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in mouse Neuro-2a cells expressing wild type human APP695 assessed as reduction in amyloid beta-42 production after 18 hrs by san...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1

  (399/401 > 99%)
(Homo sapiens (Human))
BDBM50131775
PNG
(CHEMBL3634122)
Show SMILES C[C@]1(COCC(N)=N1)c1cccc(NC(=O)c2ccc(Cl)cn2)c1
Show InChI InChI=1S/C17H17ClN4O2/c1-17(10-24-9-15(19)22-17)11-3-2-4-13(7-11)21-16(23)14-6-5-12(18)8-20-14/h2-8H,9-10H2,1H3,(H2,19,22)(H,21,23)/t17-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

PubMed
n/an/a 9.10n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SKNBE2 cells expressing wild type human APP695 assessed as reduction in amyloid beta-42 production after 18 hrs by sandw...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1

  (399/401 > 99%)
(Homo sapiens (Human))
BDBM50131775
PNG
(CHEMBL3634122)
Show SMILES C[C@]1(COCC(N)=N1)c1cccc(NC(=O)c2ccc(Cl)cn2)c1
Show InChI InChI=1S/C17H17ClN4O2/c1-17(10-24-9-15(19)22-17)11-3-2-4-13(7-11)21-16(23)14-6-5-12(18)8-20-14/h2-8H,9-10H2,1H3,(H2,19,22)(H,21,23)/t17-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

PubMed
n/an/a 44n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using APP Swedish mutant harboring Lys-Met/Asn-Leu mutation in beta-secretase cleavage site as substrate by FRET...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1

  (399/401 > 99%)
(Homo sapiens (Human))
BDBM50012649
PNG
(CHEMBL3261063)
Show SMILES CC1(COCC(N)=N1)c1cccc(NC(=O)c2ccc(Cl)cn2)c1
Show InChI InChI=1S/C17H17ClN4O2/c1-17(10-24-9-15(19)22-17)11-3-2-4-13(7-11)21-16(23)14-6-5-12(18)8-20-14/h2-8H,9-10H2,1H3,(H2,19,22)(H,21,23)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

US Patent
n/an/a 240n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated w...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1

  (399/401 > 99%)
(Homo sapiens (Human))
BDBM50012649
PNG
(CHEMBL3261063)
Show SMILES CC1(COCC(N)=N1)c1cccc(NC(=O)c2ccc(Cl)cn2)c1
Show InChI InChI=1S/C17H17ClN4O2/c1-17(10-24-9-15(19)22-17)11-3-2-4-13(7-11)21-16(23)14-6-5-12(18)8-20-14/h2-8H,9-10H2,1H3,(H2,19,22)(H,21,23)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 240n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 extracellular domain expressed in baculovirus using fluorescence-quenched peptide substrate derived from APP se...


Bioorg Med Chem Lett 24: 2033-45 (2014)

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