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BDBM344005

E3L015264
Internal ID: BDB015264
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015264/BDB015264.sdf
Basic Properties
Compound ID
E3L015264
Internal ID
BDB015264
Molecular formula
C19H24N2O2
Molecular weight
312.413000
Exact mass
312.183778
XLogP
2.5784
TPSA
45.5900
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 25000.00000000 nM
1 activity record(s) imported
InChIKey
KVAOYJNUAUWPPC-UHFFFAOYSA-N
SMILES
CC(OCC(O)CN1CCc2ccccc2C1)c1cccnc1
Aliases
BDBM344005 (preferred) 1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-(1-(pyridin-3-yl)ethoxy)propan-2-ol (source_name) BDBM344005 (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:BDBM344005 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM344005 Open - 10.7270/Q26975QQ
PubChem CID90335300 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(OCC(O)CN1CCc2ccccc2C1)c1cccnc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015264/BDB015264.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015264/BDB015264.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015264/BDB015264.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015264/BDB015264.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015264/BDB015264.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM344005 IC50 25000 nM Low DOI: 10.7270/Q26975QQ 1