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BDBM343792

E3L015054
Internal ID: BDB015054
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015054/BDB015054.sdf
Basic Properties
Compound ID
E3L015054
Internal ID
BDB015054
Molecular formula
C30H27NO3
Molecular weight
449.550000
Exact mass
449.199094
XLogP
6.0510
TPSA
45.8400
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
BTQXPNBTNKWTGB-UHFFFAOYSA-N
SMILES
OC(COc1cccc(-c2cccc3c2oc2ccccc23)c1)CN1CCc2ccccc2C1
Aliases
BDBM343792 (preferred) 1-(3-(dibenzo[b,d]furan-4-yl)phenoxy)-3-(3,4-dihydroisoquinolin-2(1H)-yl)propan-2-ol (source_name) BDBM343792 (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:BDBM343792 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343792 Open - 10.7270/Q26975QQ
PubChem CID86729245 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OC(COc1cccc(-c2cccc3c2oc2ccccc23)c1)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015054/BDB015054.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015054/BDB015054.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015054/BDB015054.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015054/BDB015054.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015054/BDB015054.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343792 IC50 550 nM Moderate DOI: 10.7270/Q26975QQ 1