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US11365205, Example 42

E3L026458
Internal ID: BDB026458
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB026458/BDB026458.sdf
Basic Properties
Compound ID
E3L026458
Internal ID
BDB026458
Molecular formula
C22H25N5O2
Molecular weight
391.475000
Exact mass
391.200825
XLogP
1.6101
TPSA
83.7000
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 370.00000000 nM
1 activity record(s) imported
InChIKey
KTHVMLCVDBBWOT-UHFFFAOYSA-N
SMILES
N#Cc1cc(CN2CCN(CC(O)CN3CCc4ccccc4C3)C2=O)ccn1
Aliases
BDBM558776 (preferred) US11365205, Example 42 (source_name) BDBM558776 (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:BDBM558776 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM558776 Open - 10.7270/Q25M68WM
PubChem CID139526800 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cc(CN2CCN(CC(O)CN3CCc4ccccc4C3)C2=O)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026458/BDB026458.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026458/BDB026458.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026458/BDB026458.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026458/BDB026458.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026458/BDB026458.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM558776 IC50 370 nM Moderate DOI: 10.7270/Q25M68WM 1