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US11485731, Example 4W

E3L028576
Internal ID: BDB028576
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028576/BDB028576.sdf
Basic Properties
Compound ID
E3L028576
Internal ID
BDB028576
Molecular formula
C20H29N3O5
Molecular weight
391.468000
Exact mass
391.210721
XLogP
1.3163
TPSA
82.5500
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 10754.00000000 nM
1 activity record(s) imported
InChIKey
LANWXBZCRHGEKL-UHFFFAOYSA-N
SMILES
COC(=O)N1CCCN(C(=O)OCC(O)CN2CCc3ccccc3C2)CC1
Aliases
BDBM579969 (preferred) US11485731, Example 4W (source_name) BDBM579969 (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:BDBM579969 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM579969 Open - 10.7270/Q2S75M66
PubChem CID155204635 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1CCCN(C(=O)OCC(O)CN2CCc3ccccc3C2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028576/BDB028576.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028576/BDB028576.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028576/BDB028576.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028576/BDB028576.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028576/BDB028576.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579969 IC50 10754 nM Low DOI: 10.7270/Q2S75M66 1