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BDBM18026

E3L000329
Internal ID: BDB000329
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000329/BDB000329.sdf
Basic Properties
Compound ID
E3L000329
Internal ID
BDB000329
Molecular formula
C36H45N3O7
Molecular weight
631.770000
Exact mass
631.325751
XLogP
4.7705
TPSA
98.8000
HBA / HBD
9 / 1
Rotatable bonds
16
Heavy atoms / rings
46 / 5
Activity summary
IC50 unknown 9.00000000 nM
1 activity record(s) imported
InChIKey
GSKJXPTZYJBTHL-SSEXGKCCSA-N
SMILES
CCC(=O)OCCN1CCCc2ccc(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21
Aliases
BDBM18026 (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 propanoate (source_name) BDBM18026 (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:BDBM18026 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18026 Open - 10.1016/j.bmcl.2006.01.084 PMID: 16480874
PubChem CID11388049 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)OCCN1CCCc2ccc(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000329/BDB000329.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000329/BDB000329.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000329/BDB000329.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000329/BDB000329.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000329/BDB000329.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18026 IC50 9 nM Very high DOI: 10.1016/j.bmcl.2006.01.084
PMID: 16480874 		1