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BDBM50065679

E3L045231
Internal ID: BDB045231
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045231/BDB045231.sdf
Basic Properties
Compound ID
E3L045231
Internal ID
BDB045231
Molecular formula
C34H44N2O6
Molecular weight
576.734000
Exact mass
576.319937
XLogP
5.4415
TPSA
78.4900
HBA / HBD
7 / 1
Rotatable bonds
15
Heavy atoms / rings
42 / 4
Activity summary
IC50 unknown 350.00000000 nM
1 activity record(s) imported
InChIKey
TWXVJJRDRDVKPK-RYCFQHDISA-N
SMILES
COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OCc2cccc(-c3cccc(OC)c3)c2)C(C)C)ccc1OC
Aliases
BDBM50065679 (preferred) 4-methoxy-N-[[(3S,4S)-4-[[3-(3-methoxyphenyl)phenyl]methoxy]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (source_name) BDBM50065679 (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:BDBM50065679 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50065679 Open - 10.1016/j.bmcl.2015.02.040 PMID: 25754490
PubChem CID118730135 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OCc2cccc(-c3cccc(OC)c3)c2)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045231/BDB045231.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045231/BDB045231.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045231/BDB045231.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045231/BDB045231.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045231/BDB045231.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50065679 IC50 350 nM Moderate DOI: 10.1016/j.bmcl.2015.02.040
PMID: 25754490 		1