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US11365205, Example 101

E3L026519
Internal ID: BDB026519
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB026519/BDB026519.sdf
Basic Properties
Compound ID
E3L026519
Internal ID
BDB026519
Molecular formula
C27H32N4O2
Molecular weight
444.579000
Exact mass
444.252526
XLogP
3.5263
TPSA
70.8100
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 80.00000000 nM
1 activity record(s) imported
InChIKey
WSTWPTNDGQBTIK-XBCLTQTASA-N
SMILES
N#Cc1ccc(CN2C(=O)N(CC(O)CN3CCc4ccccc4C3)[C@@H]3CCCC[C@@H]32)cc1
Aliases
BDBM558837 (preferred) US11365205, Example 101 (source_name) BDBM558837 (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:BDBM558837 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM558837 Open - 10.7270/Q25M68WM
PubChem CID155461804 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(CN2C(=O)N(CC(O)CN3CCc4ccccc4C3)[C@@H]3CCCC[C@@H]32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026519/BDB026519.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026519/BDB026519.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026519/BDB026519.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026519/BDB026519.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026519/BDB026519.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM558837 IC50 80 nM High DOI: 10.7270/Q25M68WM 1