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BDBM343716

E3L014978
Internal ID: BDB014978
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB014978/BDB014978.sdf
Basic Properties
Compound ID
E3L014978
Internal ID
BDB014978
Molecular formula
C25H27NO2
Molecular weight
373.496000
Exact mass
373.204179
XLogP
4.0754
TPSA
32.7000
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
AFAXWMGSIKCSQW-UHFFFAOYSA-N
SMILES
OC(COc1ccc(Cc2ccccc2)cc1)CN1CCc2ccccc2C1
Aliases
BDBM343716 (preferred) 1-(4-benzylphenoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (source_name) BDBM343716 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q9BQA1 WDR77;MEP50;WD45;HKMT1069;Nbla10071
Methylosome protein WDR77		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM343716 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343716 Open - 10.7270/Q26975QQ
PubChem CID90335133 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OC(COc1ccc(Cc2ccccc2)cc1)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014978/BDB014978.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014978/BDB014978.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014978/BDB014978.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014978/BDB014978.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014978/BDB014978.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343716 IC50 550 nM Moderate DOI: 10.7270/Q26975QQ 1