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BDBM17958

E3L000265
Internal ID: BDB000265
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000265/BDB000265.sdf
Basic Properties
Compound ID
E3L000265
Internal ID
BDB000265
Molecular formula
C34H38N2O5
Molecular weight
554.687000
Exact mass
554.278072
XLogP
5.7676
TPSA
89.0500
HBA / HBD
6 / 3
Rotatable bonds
13
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 2600.00000000 nM
1 activity record(s) imported
InChIKey
VUCTZMWYJWRKJI-XLJNKUFUSA-N
SMILES
COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@H]2NCc2ccc3c(C(=O)O)cccc3c2)cc1
Aliases
BDBM17958 (preferred) 6-({[(3S,4R)-4-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phenyl)piperidin-3-yl]amino}methyl)naphthalene-1-carboxylic acid (source_name) BDBM17958 (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:BDBM17958 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM17958 Open - 10.1016/j.bmc.2004.09.056 PMID: 15582452
PubChem CID11353424 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(C(=O)O)cccc3c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000265/BDB000265.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000265/BDB000265.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000265/BDB000265.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000265/BDB000265.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000265/BDB000265.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM17958 IC50 2600 nM Low DOI: 10.1016/j.bmc.2004.09.056
PMID: 15582452 		1