< Back to small molecule database

BDBM50427572

E3L055706
Internal ID: BDB055706
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055706/BDB055706.sdf
Basic Properties
Compound ID
E3L055706
Internal ID
BDB055706
Molecular formula
C24H25ClN2
Molecular weight
376.931000
Exact mass
376.170626
XLogP
5.5564
TPSA
15.2700
HBA / HBD
2 / 1
Rotatable bonds
6
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 18000.00000000 nM
1 activity record(s) imported
InChIKey
FCWGSUKXROLTNW-LEWJYISDSA-N
SMILES
Clc1ccc(N(C[C@H]2CNC[C@@H]2Cc2ccccc2)c2ccccc2)cc1
Aliases
BDBM50427572 (preferred) ((3R*,4R*)-4-Benzyl-pyrrolidin-3-ylmethyl)-(4-chloro-phenyl)-phenyl-amine (source_name) BDBM50427572 (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:BDBM50427572 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50427572 Open - 10.1021/jm3017078 PMID: 23425156
PubChem CID11516368 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1ccc(N(C[C@H]2CNC[C@@H]2Cc2ccccc2)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055706/BDB055706.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055706/BDB055706.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055706/BDB055706.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055706/BDB055706.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055706/BDB055706.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50427572 IC50 18000 nM Low DOI: 10.1021/jm3017078
PMID: 23425156 		1