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BDBM50173061

E3L047403
Internal ID: BDB047403
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB047403/BDB047403.sdf
Basic Properties
Compound ID
E3L047403
Internal ID
BDB047403
Molecular formula
C30H33N3O5
Molecular weight
515.610000
Exact mass
515.242021
XLogP
4.0742
TPSA
93.0500
HBA / HBD
7 / 1
Rotatable bonds
13
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 1200.00000000 nM
1 activity record(s) imported
InChIKey
GVFGOTKMKZILQM-HHHXNRCGSA-N
SMILES
COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2cccc(C#N)c2)cc1
Aliases
BDBM50173061 (preferred) 3-((R)-1-{4-[3-(2-Methoxy-benzyloxy)-propoxy]-phenyl}-6-oxo-piperazin-2-ylmethoxymethyl)-benzonitrile (source_name) BDBM50173061 (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:BDBM50173061 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50173061 Open - 10.1016/j.bmcl.2005.07.063 PMID: 16143527
PubChem CID44402890 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2cccc(C#N)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047403/BDB047403.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047403/BDB047403.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047403/BDB047403.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047403/BDB047403.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047403/BDB047403.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50173061 IC50 1200 nM Low DOI: 10.1016/j.bmcl.2005.07.063
PMID: 16143527 		1