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BDBM50345194

E3L053301
Internal ID: BDB053301
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053301/BDB053301.sdf
Basic Properties
Compound ID
E3L053301
Internal ID
BDB053301
Molecular formula
C34H41N3O6
Molecular weight
587.717000
Exact mass
587.299536
XLogP
3.9627
TPSA
92.7300
HBA / HBD
8 / 2
Rotatable bonds
15
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 37.00000000 nM
1 activity record(s) imported
InChIKey
BSWXEYZBVSQHOV-UYEDPJPISA-N
SMILES
COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COC2=CC3C(=CC=CN3CCCO)C=C2)cc1
Aliases
BDBM50345194 (preferred) (6R)-6-({[(8aR)-1-(3-hydroxypropyl)-1,8a-dihydroquinolin-7-yl]oxy}methyl)-1-(4-{3-[(2-methoxybenzyl)oxy]propoxy}phenyl)piperazin-2-one (source_name) BDBM50345194 (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:BDBM50345194 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50345194 Open - 10.1016/j.ejmech.2011.03.035 PMID: 21497958
PubChem CID137349903 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COC2=CC3C(=CC=CN3CCCO)C=C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053301/BDB053301.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053301/BDB053301.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053301/BDB053301.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053301/BDB053301.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053301/BDB053301.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50345194 IC50 37 nM High DOI: 10.1016/j.ejmech.2011.03.035
PMID: 21497958 		1