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BDBM17951

E3L000258
Internal ID: BDB000258
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000258/BDB000258.sdf
Basic Properties
Compound ID
E3L000258
Internal ID
BDB000258
Molecular formula
C33H38N2O3
Molecular weight
510.678000
Exact mass
510.288243
XLogP
6.0694
TPSA
51.7500
HBA / HBD
5 / 2
Rotatable bonds
12
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 61.00000000 nM
2 activity record(s) imported
InChIKey
LGNBQFHEQKEZPV-ROJLCIKYSA-N
SMILES
COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@H]2NCc2ccc3ccccc3c2)cc1
Aliases
BDBM17951 (preferred) (3S,4R)-4-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phenyl)-N-(naphthalen-2-ylmethyl)piperidin-3-amine (source_name) BDBM17951 (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:BDBM17951 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM17951 Open - 10.1016/j.bmc.2004.09.056; 10.1021/jm901885s PMID: 15582452; 20731374
PubChem CID11420856 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@H]2NCc2ccc3ccccc3c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000258/BDB000258.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000258/BDB000258.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000258/BDB000258.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000258/BDB000258.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000258/BDB000258.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM17951 IC50 61 nM High DOI: 10.1016/j.bmc.2004.09.056
PMID: 15582452 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM17951 IC50 61 nM High DOI: 10.1021/jm901885s
PMID: 20731374 		1