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BDBM50173065

E3L047407
Internal ID: BDB047407
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB047407/BDB047407.sdf
Basic Properties
Compound ID
E3L047407
Internal ID
BDB047407
Molecular formula
C28H33N3O5
Molecular weight
491.588000
Exact mass
491.242021
XLogP
3.5975
TPSA
82.1500
HBA / HBD
7 / 1
Rotatable bonds
13
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 12.00000000 nM
2 activity record(s) imported
InChIKey
WPYDZJMOARSIDS-RUZDIDTESA-N
SMILES
COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2cccnc2)cc1
Aliases
BDBM50173065 (preferred) (R)-1-{4-[3-(2-Methoxy-benzyloxy)-propoxy]-phenyl}-6-(pyridin-3-ylmethoxymethyl)-piperazin-2-one (source_name) BDBM50173065 (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:BDBM50173065 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50173065 Open - 10.1016/j.bmcl.2005.07.063; 10.1021/jm901885s PMID: 16143527; 20731374
PubChem CID11375292 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2cccnc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047407/BDB047407.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047407/BDB047407.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047407/BDB047407.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047407/BDB047407.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047407/BDB047407.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50173065 IC50 120 nM Moderate DOI: 10.1016/j.bmcl.2005.07.063
PMID: 16143527 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50173065 IC50 12 nM High DOI: 10.1021/jm901885s
PMID: 20731374 		1