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US11098059, Example 16

E3L021398
Internal ID: BDB021398
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB021398/BDB021398.sdf
Basic Properties
Compound ID
E3L021398
Internal ID
BDB021398
Molecular formula
C29H35N3O4
Molecular weight
489.616000
Exact mass
489.262757
XLogP
2.7148
TPSA
82.1100
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 18.00000000 nM
2 activity record(s) imported
InChIKey
LPPKXBXXUDNWIG-GPZZDHEUSA-N
SMILES
CC[C@@H]1CN(C[C@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(C(=O)N3C4CCC3COC4)cc21
Aliases
BDBM515312 (preferred) US11098059, Example 16 (source_name) BDBM515312 (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:BDBM515312 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM515312 Open - 10.7270/Q26D5X5X
PubChem CID155276692 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H]1CN(C[C@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(C(=O)N3C4CCC3COC4)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021398/BDB021398.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021398/BDB021398.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021398/BDB021398.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021398/BDB021398.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021398/BDB021398.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM515312 IC50 8835 nM Low DOI: 10.7270/Q26D5X5X 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM515312 IC50 18 nM High DOI: 10.7270/Q26D5X5X 1