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BDBM18027

E3L000330
Internal ID: BDB000330
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000330/BDB000330.sdf
Basic Properties
Compound ID
E3L000330
Internal ID
BDB000330
Molecular formula
C37H47N3O7
Molecular weight
645.797000
Exact mass
645.341401
XLogP
5.0165
TPSA
98.8000
HBA / HBD
9 / 1
Rotatable bonds
16
Heavy atoms / rings
47 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
APVPAEUTGJXHOF-WJOKGBTCSA-N
SMILES
COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCOC(=O)C(C)C)CCC3)cc1
Aliases
BDBM18027 (preferred) 2-(7-{[(2R)-1-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phenyl)-6-oxopiperazin-2-yl]methoxy}-1,2,3,4-tetrahydroquinolin-1-yl)ethyl 2-methylpropanoate (source_name) BDBM18027 (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:BDBM18027 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18027 Open - 10.1016/j.bmcl.2006.01.084 PMID: 16480874
PubChem CID23647912 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(CCOC(=O)C(C)C)CCC3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000330/BDB000330.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000330/BDB000330.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000330/BDB000330.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000330/BDB000330.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000330/BDB000330.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18027 IC50 550 nM Moderate DOI: 10.1016/j.bmcl.2006.01.084
PMID: 16480874 		1