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BDBM50327286

E3L052700
Internal ID: BDB052700
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052700/BDB052700.sdf
Basic Properties
Compound ID
E3L052700
Internal ID
BDB052700
Molecular formula
C35H39Cl2NO3
Molecular weight
592.607000
Exact mass
591.230699
XLogP
8.5990
TPSA
53.7100
HBA / HBD
4 / 1
Rotatable bonds
14
Heavy atoms / rings
41 / 4
Activity summary
IC50 unknown 0.44000000 nM
2 activity record(s) imported
InChIKey
FYTLUEKLGKTLOF-UHFFFAOYSA-N
SMILES
COCCCc1ccccc1-c1ccc(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1
Aliases
BDBM50327286 (preferred) 3-[4-[2-(2,6-Dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)phenyl]-2-methylphenyl]propan-1-amine (source_name) BDBM50327286 (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:BDBM50327286 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50327286 Open - 10.1016/j.bmcl.2010.07.127 PMID: 20728350
PubChem CID25191616 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCc1ccccc1-c1ccc(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052700/BDB052700.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052700/BDB052700.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052700/BDB052700.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052700/BDB052700.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052700/BDB052700.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50327286 IC50 0.44 nM Very high DOI: 10.1016/j.bmcl.2010.07.127
PMID: 20728350 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50327286 IC50 116 nM Moderate DOI: 10.1016/j.bmcl.2010.07.127
PMID: 20728350 		1