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BDBM18028

E3L000331
Internal ID: BDB000331
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000331/BDB000331.sdf
Basic Properties
Compound ID
E3L000331
Internal ID
BDB000331
Molecular formula
C35H45N3O6
Molecular weight
603.760000
Exact mass
603.330836
XLogP
4.8538
TPSA
81.7300
HBA / HBD
8 / 1
Rotatable bonds
16
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 3.20000000 nM
1 activity record(s) imported
InChIKey
ZBADYPWHOVIUSC-SSEXGKCCSA-N
SMILES
COCCCN1CCCc2ccc(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21
Aliases
BDBM18028 (preferred) (6R)-1-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phenyl)-6-({[1-(3-methoxypropyl)-1,2,3,4-tetrahydroquinolin-7-yl]oxy}methyl)piperazin-2-one (source_name) BDBM18028 (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:BDBM18028 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18028 Open - 10.1016/j.bmcl.2006.01.084 PMID: 16480874
PubChem CID11387864 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCN1CCCc2ccc(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000331/BDB000331.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000331/BDB000331.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000331/BDB000331.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000331/BDB000331.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000331/BDB000331.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18028 IC50 3.2 nM Very high DOI: 10.1016/j.bmcl.2006.01.084
PMID: 16480874 		1