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BDBM17955

E3L000262
Internal ID: BDB000262
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000262/BDB000262.sdf
Basic Properties
Compound ID
E3L000262
Internal ID
BDB000262
Molecular formula
C35H40N2O5
Molecular weight
568.714000
Exact mass
568.293722
XLogP
5.8560
TPSA
78.0500
HBA / HBD
7 / 2
Rotatable bonds
13
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 282.00000000 nM
1 activity record(s) imported
InChIKey
NZZUKFOQXFOTKU-ZQWAWDFXSA-N
SMILES
COC(=O)c1cccc2cc(CN[C@@H]3CNCC[C@@H]3c3ccc(OCCCOCc4ccccc4OC)cc3)ccc12
Aliases
BDBM17955 (preferred) methyl 6-({[(3S,4R)-4-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phenyl)piperidin-3-yl]amino}methyl)naphthalene-1-carboxylate (source_name) BDBM17955 (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:BDBM17955 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM17955 Open - 10.1016/j.bmc.2004.09.056 PMID: 15582452
PubChem CID23647860 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1cccc2cc(CN[C@@H]3CNCC[C@@H]3c3ccc(OCCCOCc4ccccc4OC)cc3)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000262/BDB000262.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000262/BDB000262.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000262/BDB000262.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000262/BDB000262.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000262/BDB000262.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM17955 IC50 282 nM Moderate DOI: 10.1016/j.bmc.2004.09.056
PMID: 15582452 		1