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US11365205, Example 86

E3L026504
Internal ID: BDB026504
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB026504/BDB026504.sdf
Basic Properties
Compound ID
E3L026504
Internal ID
BDB026504
Molecular formula
C26H26ClN3O2
Molecular weight
447.966000
Exact mass
447.171355
XLogP
3.9239
TPSA
50.4000
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 50.00000000 nM
1 activity record(s) imported
InChIKey
XMEWKIRQFJDJGN-UHFFFAOYSA-N
SMILES
O=c1n(Cc2ccc(Cl)cc2)c2ccccc2n1CC(O)CN1CCc2ccccc2C1
Aliases
BDBM558822 (preferred) US11365205, Example 86 (source_name) BDBM558822 (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:BDBM558822 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM558822 Open - 10.7270/Q25M68WM
PubChem CID139526861 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1n(Cc2ccc(Cl)cc2)c2ccccc2n1CC(O)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026504/BDB026504.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026504/BDB026504.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026504/BDB026504.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026504/BDB026504.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026504/BDB026504.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM558822 IC50 50 nM High DOI: 10.7270/Q25M68WM 1