< Back to small molecule database

BDBM50173068

E3L047410
Internal ID: BDB047410
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB047410/BDB047410.sdf
Basic Properties
Compound ID
E3L047410
Internal ID
BDB047410
Molecular formula
C30H36N2O6
Molecular weight
520.626000
Exact mass
520.257337
XLogP
4.2111
TPSA
78.4900
HBA / HBD
7 / 1
Rotatable bonds
14
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 3900.00000000 nM
1 activity record(s) imported
InChIKey
RPPIEVXPNKPCMK-AREMUKBSSA-N
SMILES
COc1ccc(COC[C@H]2CNCC(=O)N2c2ccc(OCCCOCc3ccccc3OC)cc2)cc1
Aliases
BDBM50173068 (preferred) (R)-6-(4-Methoxy-benzyloxymethyl)-1-{4-[3-(2-methoxy-benzyloxy)-propoxy]-phenyl}-piperazin-2-one (source_name) BDBM50173068 (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:BDBM50173068 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50173068 Open - 10.1016/j.bmcl.2005.07.063 PMID: 16143527
PubChem CID44402898 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(COC[C@H]2CNCC(=O)N2c2ccc(OCCCOCc3ccccc3OC)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047410/BDB047410.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047410/BDB047410.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047410/BDB047410.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047410/BDB047410.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047410/BDB047410.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50173068 IC50 3900 nM Low DOI: 10.1016/j.bmcl.2005.07.063
PMID: 16143527 		1