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US11365205, Example 56

E3L026471
Internal ID: BDB026471
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB026471/BDB026471.sdf
Basic Properties
Compound ID
E3L026471
Internal ID
BDB026471
Molecular formula
C26H31F2N5O3
Molecular weight
499.562000
Exact mass
499.239496
XLogP
2.2196
TPSA
80.2200
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
WPWTYQBLLPEVPT-HSZRJFAPSA-N
SMILES
O=C(c1ccc(CN2CCN(C[C@H](O)CN3CCc4ccccc4C3)C2=O)nc1)N1CCC(F)(F)C1
Aliases
BDBM558789 (preferred) US11365205, Example 56 (source_name) BDBM558789 (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:BDBM558789 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM558789 Open - 10.7270/Q25M68WM
PubChem CID139527077 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(CN2CCN(C[C@H](O)CN3CCc4ccccc4C3)C2=O)nc1)N1CCC(F)(F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026471/BDB026471.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026471/BDB026471.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026471/BDB026471.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026471/BDB026471.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026471/BDB026471.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM558789 IC50 30 nM High DOI: 10.7270/Q25M68WM 1