< Back to small molecule database

BDBM18025

E3L000328
Internal ID: BDB000328
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000328/BDB000328.sdf
Basic Properties
Compound ID
E3L000328
Internal ID
BDB000328
Molecular formula
C35H43N3O7
Molecular weight
617.743000
Exact mass
617.310101
XLogP
4.3804
TPSA
98.8000
HBA / HBD
9 / 1
Rotatable bonds
15
Heavy atoms / rings
45 / 5
Activity summary
IC50 unknown 0.42000000 nM
1 activity record(s) imported
InChIKey
QTZPBDZFGJCOEY-SSEXGKCCSA-N
SMILES
COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCOC(C)=O)CCC3)cc1
Aliases
BDBM18025 (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 acetate (source_name) BDBM18025 (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:BDBM18025 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18025 Open - 10.1016/j.bmcl.2006.01.084 PMID: 16480874
PubChem CID11227351 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(C)=O)CCC3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000328/BDB000328.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000328/BDB000328.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000328/BDB000328.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000328/BDB000328.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000328/BDB000328.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18025 IC50 0.42 nM Very high DOI: 10.1016/j.bmcl.2006.01.084
PMID: 16480874 		1