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BDBM17954

E3L000261
Internal ID: BDB000261
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000261/BDB000261.sdf
Basic Properties
Compound ID
E3L000261
Internal ID
BDB000261
Molecular formula
C32H41N3O3
Molecular weight
515.698000
Exact mass
515.314792
XLogP
5.2743
TPSA
63.7800
HBA / HBD
6 / 3
Rotatable bonds
12
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 255.00000000 nM
1 activity record(s) imported
InChIKey
KKXYEMLRFDXQTG-BVRKHOPBSA-N
SMILES
COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@H]2NCc2ccc3c(c2)NCCC3)cc1
Aliases
BDBM17954 (preferred) (3S,4R)-4-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phenyl)-N-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)piperidin-3-amine (source_name) BDBM17954 (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:BDBM17954 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM17954 Open - 10.1016/j.bmc.2004.09.056 PMID: 15582452
PubChem CID23647859 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@H]2NCc2ccc3c(c2)NCCC3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000261/BDB000261.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000261/BDB000261.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000261/BDB000261.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000261/BDB000261.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000261/BDB000261.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM17954 IC50 255 nM Moderate DOI: 10.1016/j.bmc.2004.09.056
PMID: 15582452 		1