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US11365205, Example 1a

E3L026406
Internal ID: BDB026406
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB026406/BDB026406.sdf
Basic Properties
Compound ID
E3L026406
Internal ID
BDB026406
Molecular formula
C24H29N5O2
Molecular weight
419.529000
Exact mass
419.232125
XLogP
2.2301
TPSA
64.8400
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 1700.00000000 nM
1 activity record(s) imported
InChIKey
WGLDMWPZXFXJCC-OAQYLSRUSA-N
SMILES
Cn1cnc2ccc(CN3CCN(C[C@H](O)CN4CCc5ccccc5C4)C3=O)cc21
Aliases
BDBM558724 (preferred) US11365205, Example 1a (source_name) BDBM558724 (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:BDBM558724 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM558724 Open - 10.7270/Q25M68WM
PubChem CID165112644 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc2ccc(CN3CCN(C[C@H](O)CN4CCc5ccccc5C4)C3=O)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026406/BDB026406.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026406/BDB026406.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026406/BDB026406.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026406/BDB026406.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026406/BDB026406.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM558724 IC50 1700 nM Low DOI: 10.7270/Q25M68WM 1