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BDBM50427567

E3L055701
Internal ID: BDB055701
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055701/BDB055701.sdf
Basic Properties
Compound ID
E3L055701
Internal ID
BDB055701
Molecular formula
C30H36N2O4
Molecular weight
488.628000
Exact mass
488.267508
XLogP
4.8356
TPSA
60.0300
HBA / HBD
5 / 1
Rotatable bonds
12
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 1900.00000000 nM
1 activity record(s) imported
InChIKey
IPJRQAZTQSVCEJ-UHFFFAOYSA-N
SMILES
COCCCOc1cc(C(=O)N(CC2CNCC2Cc2ccccc2)c2ccccc2)ccc1OC
Aliases
BDBM50427567 (preferred) N-[(4-benzylpyrrolidin-3-yl)methyl]-4-methoxy-3-(3-methoxypropoxy)-N-phenylbenzamide (source_name) BDBM50427567 (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:BDBM50427567 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50427567 Open - 10.1021/jm3017078 PMID: 23425156
PubChem CID68446370 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCOc1cc(C(=O)N(CC2CNCC2Cc2ccccc2)c2ccccc2)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055701/BDB055701.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055701/BDB055701.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055701/BDB055701.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055701/BDB055701.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055701/BDB055701.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50427567 IC50 1900 nM Low DOI: 10.1021/jm3017078
PMID: 23425156 		1