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US11485731, Example 1BR

E3L028524
Internal ID: BDB028524
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028524/BDB028524.sdf
Basic Properties
Compound ID
E3L028524
Internal ID
BDB028524
Molecular formula
C24H32N4O3
Molecular weight
424.545000
Exact mass
424.247441
XLogP
1.6935
TPSA
77.8100
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 490.00000000 nM
1 activity record(s) imported
InChIKey
VIYHGQPZZCZDLR-IAXKEJLGSA-N
SMILES
Cn1cc(C2CCCN(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)C2)ccc1=O
Aliases
BDBM579917 (preferred) US11485731, Example 1BR (source_name) BDBM579917 (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:BDBM579917 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM579917 Open - 10.7270/Q2S75M66
PubChem CID142428324 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(C2CCCN(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)C2)ccc1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028524/BDB028524.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028524/BDB028524.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028524/BDB028524.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028524/BDB028524.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028524/BDB028524.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579917 IC50 490 nM Moderate DOI: 10.7270/Q2S75M66 1