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BDBM50543450

E3L060020
Internal ID: BDB060020
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB060020/BDB060020.sdf
Basic Properties
Compound ID
E3L060020
Internal ID
BDB060020
Molecular formula
C19H25N3O2
Molecular weight
327.428000
Exact mass
327.194677
XLogP
2.6476
TPSA
67.9200
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 5
Activity summary
EC50 unknown 240.00000000 nM
1 activity record(s) imported
InChIKey
XHLBXTMTHYPYNB-UHFFFAOYSA-N
SMILES
COc1ccc(C2(C34CCC(CC3)CC4)N=C(N)N(C)C2=O)cc1
Aliases
BDBM50543450 (preferred) 2-Amino-5-(1-bicyclo[2.2.2]octanyl)-5-(4-methoxyphenyl)-3-methylimidazol-4-one (source_name) BDBM50543450 (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:BDBM50543450 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50543450 Open - 10.1021/acsmedchemlett.9b00525 PMID: 32944135
PubChem CID156011432 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C2(C34CCC(CC3)CC4)N=C(N)N(C)C2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060020/BDB060020.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060020/BDB060020.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060020/BDB060020.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060020/BDB060020.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060020/BDB060020.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50543450 EC50 240 nM Moderate DOI: 10.1021/acsmedchemlett.9b00525
PMID: 32944135 		1