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BDBM50077688

E3L045405
Internal ID: BDB045405
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045405/BDB045405.sdf
Basic Properties
Compound ID
E3L045405
Internal ID
BDB045405
Molecular formula
C33H37NO4
Molecular weight
511.662000
Exact mass
511.272259
XLogP
6.4964
TPSA
48.9500
HBA / HBD
5 / 1
Rotatable bonds
12
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 1.50000000 nM
1 activity record(s) imported
InChIKey
AZFBFLIHJUFRQE-VTIYRKAUSA-N
SMILES
COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3ccccc3c2)cc1
Aliases
BDBM50077688 (preferred) (3R,4R)-4-{4-[3-(2-Methoxy-benzyloxy)-propoxy]-phenyl}-3-(naphthalen-2-ylmethoxy)-piperidine (source_name) BDBM50077688 (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:BDBM50077688 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50077688 Open - 10.1016/s0960-894x(99)00195-x PMID: 10360744
PubChem CID44279009 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3ccccc3c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045405/BDB045405.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045405/BDB045405.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045405/BDB045405.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045405/BDB045405.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045405/BDB045405.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50077688 IC50 1.5 nM Very high DOI: 10.1016/s0960-894x(99)00195-x
PMID: 10360744 		1