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BDBM343862

E3L015122
Internal ID: BDB015122
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015122/BDB015122.sdf
Basic Properties
Compound ID
E3L015122
Internal ID
BDB015122
Molecular formula
C26H26N2O4
Molecular weight
430.504000
Exact mass
430.189257
XLogP
3.4825
TPSA
71.0300
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
XWWCODUZDKAVJC-UHFFFAOYSA-N
SMILES
O=C1COc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cc2N1
Aliases
BDBM343862 (preferred) 6-(3-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropoxy)phenyl)-2H-benzo[b][1,4]oxazin-3(4H)-one (source_name) BDBM343862 (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:BDBM343862 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343862 Open - 10.7270/Q26975QQ
PubChem CID86729266 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1COc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cc2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015122/BDB015122.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015122/BDB015122.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015122/BDB015122.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015122/BDB015122.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015122/BDB015122.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343862 IC50 550 nM Moderate DOI: 10.7270/Q26975QQ 1