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BDBM50065677

E3L045229
Internal ID: BDB045229
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045229/BDB045229.sdf
Basic Properties
Compound ID
E3L045229
Internal ID
BDB045229
Molecular formula
C35H46N2O6
Molecular weight
590.761000
Exact mass
590.335587
XLogP
5.8316
TPSA
78.4900
HBA / HBD
7 / 1
Rotatable bonds
16
Heavy atoms / rings
43 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
YHEKFHIAOXVZPM-ZBWWXOROSA-N
SMILES
CCOc1ccccc1-c1cccc(CO[C@@H]2CNC[C@H]2CN(C(=O)c2ccc(OC)c(OCCCOC)c2)C(C)C)c1
Aliases
BDBM50065677 (preferred) N-[[(3S,4S)-4-[[3-(2-ethoxyphenyl)phenyl]methoxy]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (source_name) BDBM50065677 (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:BDBM50065677 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50065677 Open - 10.1016/j.bmcl.2015.02.040 PMID: 25754490
PubChem CID59272087 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccccc1-c1cccc(CO[C@@H]2CNC[C@H]2CN(C(=O)c2ccc(OC)c(OCCCOC)c2)C(C)C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045229/BDB045229.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045229/BDB045229.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045229/BDB045229.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045229/BDB045229.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045229/BDB045229.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50065677 IC50 550 nM Moderate DOI: 10.1016/j.bmcl.2015.02.040
PMID: 25754490 		1