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US11365205, Example 13

E3L026421
Internal ID: BDB026421
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB026421/BDB026421.sdf
Basic Properties
Compound ID
E3L026421
Internal ID
BDB026421
Molecular formula
C22H28N4O3
Molecular weight
396.491000
Exact mass
396.216141
XLogP
1.7470
TPSA
69.1400
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 320.00000000 nM
1 activity record(s) imported
InChIKey
KZYFIUKYCZSMNW-UHFFFAOYSA-N
SMILES
COc1ccc(CN2CCN(CC(O)CN3CCc4ccccc4C3)C2=O)cn1
Aliases
BDBM558739 (preferred) US11365205, Example 13 (source_name) BDBM558739 (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:BDBM558739 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM558739 Open - 10.7270/Q25M68WM
PubChem CID139527209 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CN2CCN(CC(O)CN3CCc4ccccc4C3)C2=O)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026421/BDB026421.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026421/BDB026421.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026421/BDB026421.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026421/BDB026421.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026421/BDB026421.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM558739 IC50 320 nM Moderate DOI: 10.7270/Q25M68WM 1