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US11365205, Example 95

E3L026513
Internal ID: BDB026513
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB026513/BDB026513.sdf
Basic Properties
Compound ID
E3L026513
Internal ID
BDB026513
Molecular formula
C28H28N4O3
Molecular weight
468.557000
Exact mass
468.216141
XLogP
3.1508
TPSA
83.4200
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 80.00000000 nM
1 activity record(s) imported
InChIKey
WFOGUARPBYCIFU-UHFFFAOYSA-N
SMILES
COc1ccc(Cn2c(=O)n(CC(O)CN3CCc4ccccc4C3)c3cc(C#N)ccc32)cc1
Aliases
BDBM558831 (preferred) US11365205, Example 95 (source_name) BDBM558831 (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:BDBM558831 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM558831 Open - 10.7270/Q25M68WM
PubChem CID139513117 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Cn2c(=O)n(CC(O)CN3CCc4ccccc4C3)c3cc(C#N)ccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026513/BDB026513.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026513/BDB026513.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026513/BDB026513.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026513/BDB026513.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026513/BDB026513.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM558831 IC50 80 nM High DOI: 10.7270/Q25M68WM 1