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US11524962, Example 49

E3L029278
Internal ID: BDB029278
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB029278/BDB029278.sdf
Basic Properties
Compound ID
E3L029278
Internal ID
BDB029278
Molecular formula
C20H20FN3O4
Molecular weight
385.395000
Exact mass
385.143784
XLogP
1.3522
TPSA
100.6300
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 78.00000000 nM
1 activity record(s) imported
InChIKey
LUSLQCGRJMRPQQ-KWXDATOUSA-N
SMILES
O[C@@H]1[C@H](O)[C@@H]([C@H](O)c2ccc3c(c2)CC3)O[C@H]1n1ccc2c(CF)ncnc21
Aliases
BDBM584245 (preferred) US11524962, Example 49 (source_name) BDBM584245 (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:BDBM584245 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM584245 Open - 10.7270/Q2N58R7H
PubChem CID155072226 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O[C@@H]1[C@H](O)[C@@H]([C@H](O)c2ccc3c(c2)CC3)O[C@H]1n1ccc2c(CF)ncnc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029278/BDB029278.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029278/BDB029278.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029278/BDB029278.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029278/BDB029278.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029278/BDB029278.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM584245 IC50 78 nM High DOI: 10.7270/Q2N58R7H 1