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BDBM50377852 CHEMBL261655

SMILES: COc1cccc(CN2C[C@H](NC2=O)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(c2)N(C)C)c1

InChI Key: InChIKey=MCBWJRZWLSXSBN-YTCPBCGMSA-N

Data: 2 KI  1 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50377852   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cathepsin D


(Homo sapiens (human))
BDBM50377852
PNG
(CHEMBL261655)
Show SMILES COc1cccc(CN2C[C@H](NC2=O)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(c2)N(C)C)c1
Show InChI InChI=1S/C31H39N5O4/c1-35(2)25-13-7-11-23(15-25)18-32-19-29(37)27(17-22-9-5-4-6-10-22)33-30(38)28-21-36(31(39)34-28)20-24-12-8-14-26(16-24)40-3/h4-16,27-29,32,37H,17-21H2,1-3H3,(H,33,38)(H,34,39)/t27-,28-,29+/m0/s1
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KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
195n/an/an/an/an/an/an/an/a



LG Life Sciences

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


Bioorg Med Chem Lett 18: 2900-4 (2008)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50377852
PNG
(CHEMBL261655)
Show SMILES COc1cccc(CN2C[C@H](NC2=O)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(c2)N(C)C)c1
Show InChI InChI=1S/C31H39N5O4/c1-35(2)25-13-7-11-23(15-25)18-32-19-29(37)27(17-22-9-5-4-6-10-22)33-30(38)28-21-36(31(39)34-28)20-24-12-8-14-26(16-24)40-3/h4-16,27-29,32,37H,17-21H2,1-3H3,(H,33,38)(H,34,39)/t27-,28-,29+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
449n/an/an/an/an/an/an/an/a



LG Life Sciences

Curated by ChEMBL


Assay Description
Inhibition of human BACE1


Bioorg Med Chem Lett 18: 2900-4 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50377852
PNG
(CHEMBL261655)
Show SMILES COc1cccc(CN2C[C@H](NC2=O)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(c2)N(C)C)c1
Show InChI InChI=1S/C31H39N5O4/c1-35(2)25-13-7-11-23(15-25)18-32-19-29(37)27(17-22-9-5-4-6-10-22)33-30(38)28-21-36(31(39)34-28)20-24-12-8-14-26(16-24)40-3/h4-16,27-29,32,37H,17-21H2,1-3H3,(H,33,38)(H,34,39)/t27-,28-,29+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 1.42E+4n/an/an/an/an/an/a



LG Life Sciences

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by SEAP reporter gene assay


Bioorg Med Chem Lett 18: 2900-4 (2008)

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