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BDBM343872

E3L015131
Internal ID: BDB015131
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015131/BDB015131.sdf
Basic Properties
Compound ID
E3L015131
Internal ID
BDB015131
Molecular formula
C25H24N2O3
Molecular weight
400.478000
Exact mass
400.178693
XLogP
4.2928
TPSA
58.7300
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
HVKQCRTUTDCBIU-UHFFFAOYSA-N
SMILES
OC(COc1cccc(-c2ccc3cnoc3c2)c1)CN1CCc2ccccc2C1
Aliases
BDBM343872 (preferred) 1-[3-(1,2-benzoxazol-6-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (source_name) BDBM343872 (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:BDBM343872 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343872 Open - 10.7270/Q26975QQ
PubChem CID90335245 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OC(COc1cccc(-c2ccc3cnoc3c2)c1)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015131/BDB015131.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015131/BDB015131.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015131/BDB015131.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015131/BDB015131.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015131/BDB015131.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343872 IC50 5500 nM Low DOI: 10.7270/Q26975QQ 1