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BDBM50427571

E3L055705
Internal ID: BDB055705
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055705/BDB055705.sdf
Basic Properties
Compound ID
E3L055705
Internal ID
BDB055705
Molecular formula
C25H27ClN2
Molecular weight
390.958000
Exact mass
390.186277
XLogP
5.4249
TPSA
15.2700
HBA / HBD
2 / 1
Rotatable bonds
7
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 4100.00000000 nM
1 activity record(s) imported
InChIKey
IDODFJGRTWMEIV-UHFFFAOYSA-N
SMILES
Clc1ccc(N(Cc2ccccc2)CC2CNCC2Cc2ccccc2)cc1
Aliases
BDBM50427571 (preferred) N-benzyl-N-[(4-benzylpyrrolidin-3-yl)methyl]-4-chloroaniline (source_name) BDBM50427571 (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:BDBM50427571 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50427571 Open - 10.1021/jm3017078 PMID: 23425156
PubChem CID68445580 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1ccc(N(Cc2ccccc2)CC2CNCC2Cc2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055705/BDB055705.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055705/BDB055705.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055705/BDB055705.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055705/BDB055705.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055705/BDB055705.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50427571 IC50 4100 nM Low DOI: 10.1021/jm3017078
PMID: 23425156 		1