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BDBM343987

E3L015246
Internal ID: BDB015246
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015246/BDB015246.sdf
Basic Properties
Compound ID
E3L015246
Internal ID
BDB015246
Molecular formula
C19H21Cl2NO2
Molecular weight
366.288000
Exact mass
365.094934
XLogP
3.9292
TPSA
32.7000
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
GWHHZTRDFLGVLH-UHFFFAOYSA-N
SMILES
OC(COCc1ccc(Cl)cc1Cl)CN1CCc2ccccc2C1
Aliases
BDBM343987 (preferred) 1-((2,4-dichlorobenzyl)oxy)-3-(3,4-dihydroisoquinolin-2(1H)-yl)propan-2-ol (source_name) BDBM343987 (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:BDBM343987 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343987 Open - 10.7270/Q26975QQ
PubChem CID90248321 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OC(COCc1ccc(Cl)cc1Cl)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015246/BDB015246.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015246/BDB015246.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015246/BDB015246.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015246/BDB015246.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015246/BDB015246.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343987 IC50 5500 nM Low DOI: 10.7270/Q26975QQ 1