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BDBM50427569

E3L055703
Internal ID: BDB055703
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055703/BDB055703.sdf
Basic Properties
Compound ID
E3L055703
Internal ID
BDB055703
Molecular formula
C27H40N2O3
Molecular weight
440.628000
Exact mass
440.303893
XLogP
4.3992
TPSA
42.9600
HBA / HBD
5 / 1
Rotatable bonds
13
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 7700.00000000 nM
1 activity record(s) imported
InChIKey
VIWDMAIINMWKQU-UHFFFAOYSA-N
SMILES
COCCCOc1cc(CN(CC2CNCC2Cc2ccccc2)C(C)C)ccc1OC
Aliases
BDBM50427569 (preferred) N-[(4-benzylpyrrolidin-3-yl)methyl]-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]propan-2-amine (source_name) BDBM50427569 (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:BDBM50427569 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50427569 Open - 10.1021/jm3017078 PMID: 23425156
PubChem CID68447156 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCOc1cc(CN(CC2CNCC2Cc2ccccc2)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055703/BDB055703.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055703/BDB055703.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055703/BDB055703.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055703/BDB055703.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055703/BDB055703.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50427569 IC50 7700 nM Low DOI: 10.1021/jm3017078
PMID: 23425156 		1