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US11274098, Example 13

E3L024463
Internal ID: BDB024463
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB024463/BDB024463.sdf
Basic Properties
Compound ID
E3L024463
Internal ID
BDB024463
Molecular formula
C26H30N4O4
Molecular weight
462.550000
Exact mass
462.226705
XLogP
1.7893
TPSA
97.9000
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 2039.00000000 nM
1 activity record(s) imported
InChIKey
PDHVRMGIMXWJJB-UHFFFAOYSA-N
SMILES
O=C(NCC(O)CN1CCc2c([nH]c3ccccc23)C1)c1ccc(C(=O)N2CCOCC2)cc1
Aliases
BDBM542499 (preferred) US11274098, Example 13 (source_name) BDBM542499 (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:BDBM542499 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542499 Open - 10.7270/Q2ZW1Q44
PubChem CID135330788 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCC(O)CN1CCc2c([nH]c3ccccc23)C1)c1ccc(C(=O)N2CCOCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024463/BDB024463.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024463/BDB024463.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024463/BDB024463.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024463/BDB024463.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024463/BDB024463.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM542499 IC50 2039 nM Low DOI: 10.7270/Q2ZW1Q44 1