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BDBM343849

E3L015109
Internal ID: BDB015109
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015109/BDB015109.sdf
Basic Properties
Compound ID
E3L015109
Internal ID
BDB015109
Molecular formula
C33H33N3O2
Molecular weight
503.646000
Exact mass
503.257277
XLogP
5.8221
TPSA
50.5200
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
38 / 6
Activity summary
IC50 > 40000.00000000 nM
1 activity record(s) imported
InChIKey
KRXGRVXFNBYEJU-UHFFFAOYSA-N
SMILES
Cn1cnc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4Cc4ccccc4)c3)cc21
Aliases
BDBM343849 (preferred) 1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol (source_name) BDBM343849 (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:BDBM343849 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343849 Open - 10.7270/Q26975QQ
PubChem CID90335169 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4Cc4ccccc4)c3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015109/BDB015109.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015109/BDB015109.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015109/BDB015109.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015109/BDB015109.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015109/BDB015109.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343849 IC50 >40000 nM Low DOI: 10.7270/Q26975QQ 1