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US11365205, Example 93

E3L026511
Internal ID: BDB026511
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB026511/BDB026511.sdf
Basic Properties
Compound ID
E3L026511
Internal ID
BDB026511
Molecular formula
C26H24N4O2
Molecular weight
424.504000
Exact mass
424.189926
XLogP
3.0831
TPSA
74.1900
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 110.00000000 nM
1 activity record(s) imported
InChIKey
SGVMZCWGWXPKOQ-UHFFFAOYSA-N
SMILES
N#Cc1ccc(-n2c(=O)n(CC(O)CN3CCc4ccccc4C3)c3ccccc32)cc1
Aliases
BDBM558829 (preferred) US11365205, Example 93 (source_name) BDBM558829 (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:BDBM558829 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM558829 Open - 10.7270/Q25M68WM
PubChem CID139513356 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(-n2c(=O)n(CC(O)CN3CCc4ccccc4C3)c3ccccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026511/BDB026511.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026511/BDB026511.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026511/BDB026511.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026511/BDB026511.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026511/BDB026511.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM558829 IC50 110 nM Moderate DOI: 10.7270/Q25M68WM 1