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US11365205, Example 24

E3L026438
Internal ID: BDB026438
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB026438/BDB026438.sdf
Basic Properties
Compound ID
E3L026438
Internal ID
BDB026438
Molecular formula
C25H28N4O3
Molecular weight
432.524000
Exact mass
432.216141
XLogP
2.5203
TPSA
87.8800
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 330.00000000 nM
1 activity record(s) imported
InChIKey
QQPFKAJPPDMCQM-UHFFFAOYSA-N
SMILES
CC1(C)C(=O)N(Cc2ccc(C#N)cc2)C(=O)N1CC(O)CN1CCc2ccccc2C1
Aliases
BDBM558756 (preferred) US11365205, Example 24 (source_name) BDBM558756 (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:BDBM558756 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM558756 Open - 10.7270/Q25M68WM
PubChem CID139526992 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)C(=O)N(Cc2ccc(C#N)cc2)C(=O)N1CC(O)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026438/BDB026438.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026438/BDB026438.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026438/BDB026438.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026438/BDB026438.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026438/BDB026438.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM558756 IC50 330 nM Moderate DOI: 10.7270/Q25M68WM 1