< Back to small molecule database

BDBM50173087

E3L047429
Internal ID: BDB047429
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB047429/BDB047429.sdf
Basic Properties
Compound ID
E3L047429
Internal ID
BDB047429
Molecular formula
C28H33N3O5
Molecular weight
491.588000
Exact mass
491.242021
XLogP
3.5975
TPSA
82.1500
HBA / HBD
7 / 1
Rotatable bonds
13
Heavy atoms / rings
36 / 4
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
NFZBPJHVQWPRSE-RUZDIDTESA-N
SMILES
COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2ccccn2)cc1
Aliases
BDBM50173087 (preferred) (R)-1-{4-[3-(2-Methoxy-benzyloxy)-propoxy]-phenyl}-6-(pyridin-2-ylmethoxymethyl)-piperazin-2-one (source_name) BDBM50173087 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00797 REN
Renin		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50173087 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50173087 Open - 10.1016/j.bmcl.2005.07.063 PMID: 16143527
PubChem CID44402916 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2ccccn2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047429/BDB047429.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047429/BDB047429.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047429/BDB047429.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047429/BDB047429.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047429/BDB047429.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50173087 IC50 >1000 nM Moderate DOI: 10.1016/j.bmcl.2005.07.063
PMID: 16143527 		1