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BDBM343814

E3L015076
Internal ID: BDB015076
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015076/BDB015076.sdf
Basic Properties
Compound ID
E3L015076
Internal ID
BDB015076
Molecular formula
C26H27N3O2
Molecular weight
413.521000
Exact mass
413.210327
XLogP
4.0383
TPSA
50.5200
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
HIZGCKWNKSVHDJ-UHFFFAOYSA-N
SMILES
Cn1ncc2cc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)ccc21
Aliases
BDBM343814 (preferred) 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylindazol-5-yl)phenoxy]propan-2-ol (source_name) BDBM343814 (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:BDBM343814 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343814 Open - 10.7270/Q26975QQ
PubChem CID90335162 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncc2cc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015076/BDB015076.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015076/BDB015076.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015076/BDB015076.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015076/BDB015076.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015076/BDB015076.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343814 IC50 <100 nM High DOI: 10.7270/Q26975QQ 1