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BDBM343885

E3L015144
Internal ID: BDB015144
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015144/BDB015144.sdf
Basic Properties
Compound ID
E3L015144
Internal ID
BDB015144
Molecular formula
C28H31N3O2
Molecular weight
441.575000
Exact mass
441.241627
XLogP
4.9894
TPSA
50.5200
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
IFUBQSXECPBBIS-UHFFFAOYSA-N
SMILES
CCC1c2ccccc2CCN1CC(O)COc1cccc(-c2ccc3ncn(C)c3c2)c1
Aliases
BDBM343885 (preferred) 1-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol (source_name) BDBM343885 (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:BDBM343885 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343885 Open - 10.7270/Q26975QQ
PubChem CID90248306 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1c2ccccc2CCN1CC(O)COc1cccc(-c2ccc3ncn(C)c3c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015144/BDB015144.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015144/BDB015144.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015144/BDB015144.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015144/BDB015144.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015144/BDB015144.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343885 IC50 550 nM Moderate DOI: 10.7270/Q26975QQ 1