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BDBM343984

E3L015243
Internal ID: BDB015243
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015243/BDB015243.sdf
Basic Properties
Compound ID
E3L015243
Internal ID
BDB015243
Molecular formula
C19H23NO3
Molecular weight
313.397000
Exact mass
313.167794
XLogP
2.3280
TPSA
52.9300
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
VWAASTQPGMTOSV-UHFFFAOYSA-N
SMILES
Oc1ccc(COCC(O)CN2CCc3ccccc3C2)cc1
Aliases
BDBM343984 (preferred) 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]methyl]phenol (source_name) BDBM343984 (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:BDBM343984 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343984 Open - 10.7270/Q26975QQ
PubChem CID129062379 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1ccc(COCC(O)CN2CCc3ccccc3C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015243/BDB015243.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015243/BDB015243.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015243/BDB015243.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015243/BDB015243.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015243/BDB015243.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343984 IC50 5500 nM Low DOI: 10.7270/Q26975QQ 1