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BDBM343878

E3L015137
Internal ID: BDB015137
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015137/BDB015137.sdf
Basic Properties
Compound ID
E3L015137
Internal ID
BDB015137
Molecular formula
C25H24N2O2
Molecular weight
384.479000
Exact mass
384.183778
XLogP
4.0233
TPSA
56.4900
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
CGZLPRGFWYBQFV-UHFFFAOYSA-N
SMILES
N#Cc1cccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)c1
Aliases
BDBM343878 (preferred) 3-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzonitrile (source_name) BDBM343878 (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:BDBM343878 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343878 Open - 10.7270/Q26975QQ
PubChem CID90335177 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015137/BDB015137.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015137/BDB015137.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015137/BDB015137.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015137/BDB015137.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015137/BDB015137.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343878 IC50 550 nM Moderate DOI: 10.7270/Q26975QQ 1