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BDBM343908

E3L015167
Internal ID: BDB015167
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015167/BDB015167.sdf
Basic Properties
Compound ID
E3L015167
Internal ID
BDB015167
Molecular formula
C28H30N4O3
Molecular weight
470.573000
Exact mass
470.231791
XLogP
3.4548
TPSA
93.6100
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
35 / 5
Activity summary
IC50 > 40000.00000000 nM
1 activity record(s) imported
InChIKey
WHFJLNJNRGTUTD-UHFFFAOYSA-N
SMILES
Cn1cnc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4CC(N)=O)c3)cc21
Aliases
BDBM343908 (preferred) 2-[2-[2-hydroxy-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetamide (source_name) BDBM343908 (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:BDBM343908 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343908 Open - 10.7270/Q26975QQ
PubChem CID90248315 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4CC(N)=O)c3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015167/BDB015167.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015167/BDB015167.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015167/BDB015167.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015167/BDB015167.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015167/BDB015167.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343908 IC50 >40000 nM Low DOI: 10.7270/Q26975QQ 1