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BDBM344016

E3L015274
Internal ID: BDB015274
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015274/BDB015274.sdf
Basic Properties
Compound ID
E3L015274
Internal ID
BDB015274
Molecular formula
C17H25NO3
Molecular weight
291.391000
Exact mass
291.183444
XLogP
1.6012
TPSA
41.9300
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 25000.00000000 nM
1 activity record(s) imported
InChIKey
YLDCVARQKVOKOJ-UHFFFAOYSA-N
SMILES
OC(COC1CCOCC1)CN1CCc2ccccc2C1
Aliases
BDBM344016 (preferred) 1-(Oxan-4-yloxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol (source_name) BDBM344016 (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:BDBM344016 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM344016 Open - 10.7270/Q26975QQ
PubChem CID90335183 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OC(COC1CCOCC1)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015274/BDB015274.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015274/BDB015274.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015274/BDB015274.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015274/BDB015274.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015274/BDB015274.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM344016 IC50 25000 nM Low DOI: 10.7270/Q26975QQ 1