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US11365205, Example 65

E3L026480
Internal ID: BDB026480
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB026480/BDB026480.sdf
Basic Properties
Compound ID
E3L026480
Internal ID
BDB026480
Molecular formula
C25H29F2N5O3
Molecular weight
485.535000
Exact mass
485.223846
XLogP
1.8295
TPSA
80.2200
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 70.00000000 nM
1 activity record(s) imported
InChIKey
SADVGYSEJMURNJ-JOCHJYFZSA-N
SMILES
O=C(c1ccc(CN2CCN(C[C@H](O)CN3CCc4ccccc4C3)C2=O)nc1)N1CC(F)(F)C1
Aliases
BDBM558798 (preferred) US11365205, Example 65 (source_name) BDBM558798 (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:BDBM558798 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM558798 Open - 10.7270/Q25M68WM
PubChem CID139527159 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)N1CC(F)(F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026480/BDB026480.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026480/BDB026480.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026480/BDB026480.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026480/BDB026480.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026480/BDB026480.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM558798 IC50 70 nM High DOI: 10.7270/Q25M68WM 1