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BDBM50543446

E3L060016
Internal ID: BDB060016
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB060016/BDB060016.sdf
Basic Properties
Compound ID
E3L060016
Internal ID
BDB060016
Molecular formula
C20H25N3O
Molecular weight
323.440000
Exact mass
323.199762
XLogP
2.8850
TPSA
58.6900
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
24 / 6
Activity summary
EC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
BEDDENNXVBITIQ-IJWPFNNMSA-N
SMILES
CN1C(=O)[C@](c2ccccc2)(C23CC4CC(CC(C4)C2)C3)N=C1N
Aliases
BDBM50543446 (preferred) (5R)-5-(1-adamantyl)-2-amino-3-methyl-5-phenylimidazol-4-one (source_name) BDBM50543446 (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:BDBM50543446 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50543446 Open - 10.1021/acsmedchemlett.9b00525 PMID: 32944135
PubChem CID156014167 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)[C@](c2ccccc2)(C23CC4CC(CC(C4)C2)C3)N=C1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060016/BDB060016.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060016/BDB060016.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060016/BDB060016.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060016/BDB060016.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060016/BDB060016.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50543446 EC50 12 nM High DOI: 10.1021/acsmedchemlett.9b00525
PMID: 32944135 		1