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BDBM50543453

E3L060023
Internal ID: BDB060023
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB060023/BDB060023.sdf
Basic Properties
Compound ID
E3L060023
Internal ID
BDB060023
Molecular formula
C24H31N3O
Molecular weight
377.532000
Exact mass
377.246713
XLogP
4.0684
TPSA
44.7000
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
28 / 7
Activity summary
EC50 unknown 68.00000000 nM
1 activity record(s) imported
InChIKey
NCNHMQSEMXLHCB-KCIYYLIESA-N
SMILES
CCC1CCN2C(=O)[C@](c3ccccc3)(C34CC5CC(CC(C5)C3)C4)N=C2N1
Aliases
BDBM50543453 (preferred) (2R)-2-(1-adamantyl)-7-ethyl-2-phenyl-1,5,6,7-tetrahydroimidazo[1,2-a]pyrimidin-3-one (source_name) BDBM50543453 (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:BDBM50543453 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50543453 Open - 10.1021/acsmedchemlett.9b00525 PMID: 32944135
PubChem CID156022038 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1CCN2C(=O)[C@](c3ccccc3)(C34CC5CC(CC(C5)C3)C4)N=C2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060023/BDB060023.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060023/BDB060023.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060023/BDB060023.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060023/BDB060023.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060023/BDB060023.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50543453 EC50 68 nM High DOI: 10.1021/acsmedchemlett.9b00525
PMID: 32944135 		1