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BDBM17952

E3L000259
Internal ID: BDB000259
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000259/BDB000259.sdf
Basic Properties
Compound ID
E3L000259
Internal ID
BDB000259
Molecular formula
C34H40N2O4
Molecular weight
540.704000
Exact mass
540.298808
XLogP
6.0780
TPSA
60.9800
HBA / HBD
6 / 2
Rotatable bonds
13
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 73.00000000 nM
1 activity record(s) imported
InChIKey
VCSOBMPHCQAWIW-CZNDPXEESA-N
SMILES
COc1ccc2cc(CN[C@@H]3CNCC[C@@H]3c3ccc(OCCCOCc4ccccc4OC)cc3)ccc2c1
Aliases
BDBM17952 (preferred) (3S,4R)-N-[(6-methoxynaphthalen-2-yl)methyl]-4-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phenyl)piperidin-3-amine (source_name) BDBM17952 (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:BDBM17952 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM17952 Open - 10.1016/j.bmc.2004.09.056 PMID: 15582452
PubChem CID23647857 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2cc(CN[C@@H]3CNCC[C@@H]3c3ccc(OCCCOCc4ccccc4OC)cc3)ccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000259/BDB000259.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000259/BDB000259.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000259/BDB000259.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000259/BDB000259.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000259/BDB000259.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM17952 IC50 73 nM High DOI: 10.1016/j.bmc.2004.09.056
PMID: 15582452 		1