< Back to small molecule database

BDBM50550092

E3L060408
Internal ID: BDB060408
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB060408/BDB060408.sdf
Basic Properties
Compound ID
E3L060408
Internal ID
BDB060408
Molecular formula
C20H24N8O
Molecular weight
392.467000
Exact mass
392.207307
XLogP
2.5215
TPSA
133.6800
HBA / HBD
5 / 6
Rotatable bonds
4
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 18900.00000000 nM
1 activity record(s) imported
InChIKey
GDRFOQDJRLEMDH-UIXGLJBASA-N
SMILES
CNC(=N)N/N=C(/C)c1ccc2oc3ccc(/C(C)=N/NC(=N)NC)cc3c2c1
Aliases
BDBM50550092 (preferred) 2-methyl-1-[(Z)-1-[8-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]dibenzofuran-2-yl]ethylideneamino]guanidine (source_name) BDBM50550092 (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:BDBM50550092 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50550092 Open - 10.1039/d0md00259c PMID: 34046601
PubChem CID92529079 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=N)N/N=C(/C)c1ccc2oc3ccc(/C(C)=N/NC(=N)NC)cc3c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060408/BDB060408.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060408/BDB060408.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060408/BDB060408.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060408/BDB060408.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060408/BDB060408.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50550092 IC50 18900 nM Low DOI: 10.1039/d0md00259c
PMID: 34046601 		1