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US11274098, Example 25

E3L024475
Internal ID: BDB024475
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB024475/BDB024475.sdf
Basic Properties
Compound ID
E3L024475
Internal ID
BDB024475
Molecular formula
C26H33N7O2
Molecular weight
475.597000
Exact mass
475.269573
XLogP
2.5589
TPSA
106.2500
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 99.00000000 nM
1 activity record(s) imported
InChIKey
HEIZPOCMYASBQF-UHFFFAOYSA-N
SMILES
CC(=O)N1CCC(Nc2cc(C(=O)NCCCN3CCc4c([nH]c5ccccc45)C3)ncn2)CC1
Aliases
BDBM542511 (preferred) US11274098, Example 25 (source_name) BDBM542511 (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:BDBM542511 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542511 Open - 10.7270/Q2ZW1Q44
PubChem CID142428438 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCC(Nc2cc(C(=O)NCCCN3CCc4c([nH]c5ccccc45)C3)ncn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024475/BDB024475.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024475/BDB024475.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024475/BDB024475.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024475/BDB024475.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024475/BDB024475.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM542511 IC50 99 nM High DOI: 10.7270/Q2ZW1Q44 1