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BDBM343852

E3L015112
Internal ID: BDB015112
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015112/BDB015112.sdf
Basic Properties
Compound ID
E3L015112
Internal ID
BDB015112
Molecular formula
C28H31N3O4
Molecular weight
473.573000
Exact mass
473.231456
XLogP
4.0555
TPSA
68.9800
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
35 / 5
Activity summary
IC50 > 40000.00000000 nM
1 activity record(s) imported
InChIKey
RZJMFLZFCKYXGP-UHFFFAOYSA-N
SMILES
COc1cc2c(cc1OC)CN(CC(O)COc1cccc(-c3ccc4ncn(C)c4c3)c1)CC2
Aliases
BDBM343852 (preferred) 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol (source_name) BDBM343852 (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:BDBM343852 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343852 Open - 10.7270/Q26975QQ
PubChem CID90335208 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(cc1OC)CN(CC(O)COc1cccc(-c3ccc4ncn(C)c4c3)c1)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015112/BDB015112.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015112/BDB015112.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015112/BDB015112.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015112/BDB015112.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015112/BDB015112.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343852 IC50 >40000 nM Low DOI: 10.7270/Q26975QQ 1