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BDBM18024

E3L000327
Internal ID: BDB000327
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000327/BDB000327.sdf
Basic Properties
Compound ID
E3L000327
Internal ID
BDB000327
Molecular formula
C36H44N4O7
Molecular weight
644.769000
Exact mass
644.321000
XLogP
4.2695
TPSA
102.0400
HBA / HBD
9 / 1
Rotatable bonds
15
Heavy atoms / rings
47 / 6
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
FBIQASFAEYMVBJ-SSEXGKCCSA-N
SMILES
COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCN2CCOC2=O)CCC3)cc1
Aliases
BDBM18024 (preferred) 3-[2-(7-{[(2R)-1-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phenyl)-6-oxopiperazin-2-yl]methoxy}-1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1,3-oxazolidin-2-one (source_name) BDBM18024 (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:BDBM18024 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18024 Open - 10.1016/j.bmcl.2006.01.084 PMID: 16480874
PubChem CID23644726 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(CCN2CCOC2=O)CCC3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000327/BDB000327.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000327/BDB000327.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000327/BDB000327.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000327/BDB000327.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000327/BDB000327.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18024 IC50 >1000 nM Moderate DOI: 10.1016/j.bmcl.2006.01.084
PMID: 16480874 		1