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US11365205, Example 106

E3L026524
Internal ID: BDB026524
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB026524/BDB026524.sdf
Basic Properties
Compound ID
E3L026524
Internal ID
BDB026524
Molecular formula
C26H33N5O3
Molecular weight
463.582000
Exact mass
463.258340
XLogP
2.4770
TPSA
89.0100
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 70.00000000 nM
1 activity record(s) imported
InChIKey
NMNQMYXGZUJIKF-XMMPIXPASA-N
SMILES
O=C(Nc1ccc(CN2CCN(C[C@H](O)CN3CCc4ccccc4C3)C2=O)nc1)C1CCC1
Aliases
BDBM558842 (preferred) US11365205, Example 106 (source_name) BDBM558842 (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:BDBM558842 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM558842 Open - 10.7270/Q25M68WM
PubChem CID139527167 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(CN2CCN(C[C@H](O)CN3CCc4ccccc4C3)C2=O)nc1)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026524/BDB026524.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026524/BDB026524.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026524/BDB026524.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026524/BDB026524.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026524/BDB026524.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM558842 IC50 70 nM High DOI: 10.7270/Q25M68WM 1