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BDBM50427570

E3L055704
Internal ID: BDB055704
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055704/BDB055704.sdf
Basic Properties
Compound ID
E3L055704
Internal ID
BDB055704
Molecular formula
C30H37ClN2O3
Molecular weight
509.090000
Exact mass
508.249271
XLogP
5.8488
TPSA
42.9600
HBA / HBD
5 / 1
Rotatable bonds
13
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 9800.00000000 nM
1 activity record(s) imported
InChIKey
WKIAMHCWMIABDD-UHFFFAOYSA-N
SMILES
COCCCOc1cc(CN(CC2CNCC2Cc2ccccc2)c2ccc(Cl)cc2)ccc1OC
Aliases
BDBM50427570 (preferred) N-[(4-benzylpyrrolidin-3-yl)methyl]-4-chloro-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]aniline (source_name) BDBM50427570 (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:BDBM50427570 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50427570 Open - 10.1021/jm3017078 PMID: 23425156
PubChem CID68448300 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCOc1cc(CN(CC2CNCC2Cc2ccccc2)c2ccc(Cl)cc2)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055704/BDB055704.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055704/BDB055704.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055704/BDB055704.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055704/BDB055704.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055704/BDB055704.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50427570 IC50 9800 nM Low DOI: 10.1021/jm3017078
PMID: 23425156 		1