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BDBM18023

E3L000326
Internal ID: BDB000326
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000326/BDB000326.sdf
Basic Properties
Compound ID
E3L000326
Internal ID
BDB000326
Molecular formula
C37H46N4O6
Molecular weight
642.797000
Exact mass
642.341735
XLogP
4.4397
TPSA
92.8100
HBA / HBD
8 / 1
Rotatable bonds
15
Heavy atoms / rings
47 / 6
Activity summary
IC50 unknown 606.00000000 nM
1 activity record(s) imported
InChIKey
GNLDZONRYOENMG-WJOKGBTCSA-N
SMILES
COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCN2CCCC2=O)CCC3)cc1
Aliases
BDBM18023 (preferred) (6R)-1-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phenyl)-6-[({1-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,2,3,4-tetrahydroquinolin-7-yl}oxy)methyl]piperazin-2-one (source_name) BDBM18023 (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:BDBM18023 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18023 Open - 10.1016/j.bmcl.2006.01.084 PMID: 16480874
PubChem CID23647911 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCN2CCCC2=O)CCC3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000326/BDB000326.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000326/BDB000326.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000326/BDB000326.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000326/BDB000326.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000326/BDB000326.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18023 IC50 606 nM Moderate DOI: 10.1016/j.bmcl.2006.01.084
PMID: 16480874 		1