< Back to small molecule database

BDBM50427568

E3L055702
Internal ID: BDB055702
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055702/BDB055702.sdf
Basic Properties
Compound ID
E3L055702
Internal ID
BDB055702
Molecular formula
C30H35ClN2O4
Molecular weight
523.073000
Exact mass
522.228535
XLogP
5.4890
TPSA
60.0300
HBA / HBD
5 / 1
Rotatable bonds
12
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 1700.00000000 nM
1 activity record(s) imported
InChIKey
YVMRZYPIAAUZMZ-UHFFFAOYSA-N
SMILES
COCCCOc1cc(C(=O)N(CC2CNCC2Cc2ccccc2)c2ccc(Cl)cc2)ccc1OC
Aliases
BDBM50427568 (preferred) N-[(4-benzylpyrrolidin-3-yl)methyl]-N-(4-chlorophenyl)-4-methoxy-3-(3-methoxypropoxy)benzamide (source_name) BDBM50427568 (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:BDBM50427568 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50427568 Open - 10.1021/jm3017078 PMID: 23425156
PubChem CID68446051 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCOc1cc(C(=O)N(CC2CNCC2Cc2ccccc2)c2ccc(Cl)cc2)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055702/BDB055702.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055702/BDB055702.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055702/BDB055702.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055702/BDB055702.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055702/BDB055702.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50427568 IC50 1700 nM Low DOI: 10.1021/jm3017078
PMID: 23425156 		1