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US11485731, Example 4V

E3L028575
Internal ID: BDB028575
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028575/BDB028575.sdf
Basic Properties
Compound ID
E3L028575
Internal ID
BDB028575
Molecular formula
C20H29N3O4
Molecular weight
375.469000
Exact mass
375.215806
XLogP
1.0964
TPSA
73.3200
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 38936.00000000 nM
1 activity record(s) imported
InChIKey
PUYNETUBTBIPLW-UHFFFAOYSA-N
SMILES
CC(=O)N1CCCN(C(=O)OCC(O)CN2CCc3ccccc3C2)CC1
Aliases
BDBM579968 (preferred) US11485731, Example 4V (source_name) BDBM579968 (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:BDBM579968 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM579968 Open - 10.7270/Q2S75M66
PubChem CID142428363 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCCN(C(=O)OCC(O)CN2CCc3ccccc3C2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028575/BDB028575.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028575/BDB028575.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028575/BDB028575.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028575/BDB028575.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028575/BDB028575.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579968 IC50 38936 nM Low DOI: 10.7270/Q2S75M66 1