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BDBM17962

E3L000269
Internal ID: BDB000269
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000269/BDB000269.sdf
Basic Properties
Compound ID
E3L000269
Internal ID
BDB000269
Molecular formula
C33H38N2O4
Molecular weight
526.677000
Exact mass
526.283158
XLogP
5.8291
TPSA
52.1900
HBA / HBD
6 / 1
Rotatable bonds
13
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 1700.00000000 nM
1 activity record(s) imported
InChIKey
IBKXZPJTGRVCRY-WJOKGBTCSA-N
SMILES
COc1ccccc1COCCCOc1ccc(N2CCNC[C@@H]2COCc2ccc3ccccc3c2)cc1
Aliases
BDBM17962 (preferred) (2R)-1-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phenyl)-2-[(naphthalen-2-ylmethoxy)methyl]piperazine (source_name) BDBM17962 (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:BDBM17962 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM17962 Open - 10.1016/j.bmc.2005.01.048 PMID: 15755665
PubChem CID23647866 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1COCCCOc1ccc(N2CCNC[C@@H]2COCc2ccc3ccccc3c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000269/BDB000269.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000269/BDB000269.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000269/BDB000269.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000269/BDB000269.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000269/BDB000269.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM17962 IC50 1700 nM Low DOI: 10.1016/j.bmc.2005.01.048
PMID: 15755665 		1