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US11365205, Example 16a

E3L026427
Internal ID: BDB026427
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB026427/BDB026427.sdf
Basic Properties
Compound ID
E3L026427
Internal ID
BDB026427
Molecular formula
C23H29N3O2
Molecular weight
379.504000
Exact mass
379.225977
XLogP
2.6518
TPSA
47.0200
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 190.00000000 nM
1 activity record(s) imported
InChIKey
ZVKLVILRBQJVIY-JOCHJYFZSA-N
SMILES
Cc1ccccc1CN1CCN(C[C@H](O)CN2CCc3ccccc3C2)C1=O
Aliases
BDBM558745 (preferred) US11365205, Example 16a (source_name) BDBM558745 (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:BDBM558745 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM558745 Open - 10.7270/Q25M68WM
PubChem CID165112650 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccccc1CN1CCN(C[C@H](O)CN2CCc3ccccc3C2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026427/BDB026427.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026427/BDB026427.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026427/BDB026427.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026427/BDB026427.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026427/BDB026427.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM558745 IC50 190 nM Moderate DOI: 10.7270/Q25M68WM 1