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BDBM343891

E3L015150
Internal ID: BDB015150
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015150/BDB015150.sdf
Basic Properties
Compound ID
E3L015150
Internal ID
BDB015150
Molecular formula
C29H32N2O3
Molecular weight
456.586000
Exact mass
456.241293
XLogP
4.3876
TPSA
53.0100
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
BYVQZIUSFGGVMI-UHFFFAOYSA-N
SMILES
O=C(c1cccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)c1)N1CCCC1
Aliases
BDBM343891 (preferred) [3-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]-pyrrolidin-1-ylmethanone (source_name) BDBM343891 (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:BDBM343891 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343891 Open - 10.7270/Q26975QQ
PubChem CID90335247 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)c1)N1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015150/BDB015150.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015150/BDB015150.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015150/BDB015150.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015150/BDB015150.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015150/BDB015150.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343891 IC50 550 nM Moderate DOI: 10.7270/Q26975QQ 1