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US11365205, Example 60

E3L026475
Internal ID: BDB026475
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB026475/BDB026475.sdf
Basic Properties
Compound ID
E3L026475
Internal ID
BDB026475
Molecular formula
C27H35N5O3
Molecular weight
477.609000
Exact mass
477.273990
XLogP
2.3645
TPSA
80.2200
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 80.00000000 nM
1 activity record(s) imported
InChIKey
CJUZRJNSZZYUMT-XMMPIXPASA-N
SMILES
O=C(c1cccc(CN2CCN(C[C@H](O)CN3CCc4ccccc4C3)C2=O)n1)N1CCCCC1
Aliases
BDBM558793 (preferred) US11365205, Example 60 (source_name) BDBM558793 (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:BDBM558793 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM558793 Open - 10.7270/Q25M68WM
PubChem CID139527155 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cccc(CN2CCN(C[C@H](O)CN3CCc4ccccc4C3)C2=O)n1)N1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026475/BDB026475.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026475/BDB026475.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026475/BDB026475.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026475/BDB026475.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026475/BDB026475.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM558793 IC50 80 nM High DOI: 10.7270/Q25M68WM 1