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BDBM50550093

E3L060409
Internal ID: BDB060409
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB060409/BDB060409.sdf
Basic Properties
Compound ID
E3L060409
Internal ID
BDB060409
Molecular formula
C22H19N5O
Molecular weight
369.428000
Exact mass
369.158960
XLogP
3.2807
TPSA
77.7100
HBA / HBD
5 / 3
Rotatable bonds
3
Heavy atoms / rings
28 / 6
Activity summary
IC50 > 500000.00000000 nM
1 activity record(s) imported
InChIKey
YGJRBLKDKDPKDV-UHFFFAOYSA-N
SMILES
c1cc2cc(-c3ccc4oc(C5=NCCN5)cc4c3)[nH]c2cc1C1=NCCN1
Aliases
BDBM50550093 (preferred) 6-(4,5-dihydro-1H-imidazol-2-yl)-2-[2-(4,5-dihydro-1H-imidazol-2-yl)-1-benzofuran-5-yl]-1H-indole (source_name) BDBM50550093 (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:BDBM50550093 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50550093 Open - 10.1039/d0md00259c PMID: 34046601
PubChem CID435423 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1cc2cc(-c3ccc4oc(C5=NCCN5)cc4c3)[nH]c2cc1C1=NCCN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060409/BDB060409.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060409/BDB060409.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060409/BDB060409.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060409/BDB060409.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060409/BDB060409.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50550093 IC50 >500000 nM Low DOI: 10.1039/d0md00259c
PMID: 34046601 		1