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BDBM343999

E3L015258
Internal ID: BDB015258
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015258/BDB015258.sdf
Basic Properties
Compound ID
E3L015258
Internal ID
BDB015258
Molecular formula
C18H28N2O2
Molecular weight
304.434000
Exact mass
304.215078
XLogP
1.5164
TPSA
35.9400
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
22 / 3
Activity summary
IC50 > 40000.00000000 nM
1 activity record(s) imported
InChIKey
ZWSICPZTHSYFKJ-UHFFFAOYSA-N
SMILES
CN1CCC(OCC(O)CN2CCc3ccccc3C2)CC1
Aliases
BDBM343999 (preferred) 1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-((1-methylpiperidin-4-yl)oxy)propan-2-ol (source_name) BDBM343999 (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:BDBM343999 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343999 Open - 10.7270/Q26975QQ
PubChem CID90335200 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(OCC(O)CN2CCc3ccccc3C2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015258/BDB015258.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015258/BDB015258.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015258/BDB015258.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015258/BDB015258.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015258/BDB015258.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343999 IC50 >40000 nM Low DOI: 10.7270/Q26975QQ 1