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BDBM50084669

E3L045521
Internal ID: BDB045521
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045521/BDB045521.sdf
Basic Properties
Compound ID
E3L045521
Internal ID
BDB045521
Molecular formula
C32H40N2O4
Molecular weight
516.682000
Exact mass
516.298808
XLogP
5.7013
TPSA
60.9800
HBA / HBD
6 / 2
Rotatable bonds
12
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 500.00000000 nM
1 activity record(s) imported
InChIKey
GRMUUYATJYSIHM-UHFFFAOYSA-N
SMILES
COc1ccccc1COCCCOc1ccc(C2CCNCC2OCc2cccc3c2NCCC3)cc1
Aliases
BDBM50084669 (preferred) 8-(4-{4-[3-(2-Methoxy-benzyloxy)-propoxy]-phenyl}-piperidin-3-yloxymethyl)-1,2,3,4-tetrahydro-quinoline (source_name) BDBM50084669 (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:BDBM50084669 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50084669 Open - 10.1021/jm990412m PMID: 10669559
PubChem CID44342269 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1COCCCOc1ccc(C2CCNCC2OCc2cccc3c2NCCC3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045521/BDB045521.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045521/BDB045521.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045521/BDB045521.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045521/BDB045521.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045521/BDB045521.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50084669 IC50 500 nM Moderate DOI: 10.1021/jm990412m
PMID: 10669559 		1