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BDBM17963

E3L000270
Internal ID: BDB000270
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000270/BDB000270.sdf
Basic Properties
Compound ID
E3L000270
Internal ID
BDB000270
Molecular formula
C35H40N2O4
Molecular weight
552.715000
Exact mass
552.298808
XLogP
6.3429
TPSA
52.1900
HBA / HBD
6 / 1
Rotatable bonds
14
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 1020.00000000 nM
1 activity record(s) imported
InChIKey
CHGYEZYZPRNDEG-MGBGTMOVSA-N
SMILES
COc1ccccc1COCCCOc1ccc(N2CCNC[C@@H]2COCc2ccc(-c3ccccc3)cc2)cc1
Aliases
BDBM17963 (preferred) (2R)-1-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phenyl)-2-{[(4-phenylphenyl)methoxy]methyl}piperazine (source_name) BDBM17963 (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:BDBM17963 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM17963 Open - 10.1016/j.bmc.2005.01.048 PMID: 15755665
PubChem CID23647867 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1COCCCOc1ccc(N2CCNC[C@@H]2COCc2ccc(-c3ccccc3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000270/BDB000270.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000270/BDB000270.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000270/BDB000270.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000270/BDB000270.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000270/BDB000270.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM17963 IC50 1020 nM Low DOI: 10.1016/j.bmc.2005.01.048
PMID: 15755665 		1