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BDBM343931

E3L015190
Internal ID: BDB015190
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015190/BDB015190.sdf
Basic Properties
Compound ID
E3L015190
Internal ID
BDB015190
Molecular formula
C26H25N3O3
Molecular weight
427.504000
Exact mass
427.189592
XLogP
3.6785
TPSA
67.5900
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 > 40000.00000000 nM
1 activity record(s) imported
InChIKey
BVLUGAKLHFTQFX-UHFFFAOYSA-N
SMILES
Cn1cnc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4=O)c3)cc21
Aliases
BDBM343931 (preferred) 2-[2-Hydroxy-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propyl]-3,4-dihydroisoquinolin-1-one (source_name) BDBM343931 (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:BDBM343931 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343931 Open - 10.7270/Q26975QQ
PubChem CID90335240 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4=O)c3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015190/BDB015190.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015190/BDB015190.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015190/BDB015190.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015190/BDB015190.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015190/BDB015190.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343931 IC50 >40000 nM Low DOI: 10.7270/Q26975QQ 1