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US11274098, Example 17

E3L024467
Internal ID: BDB024467
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB024467/BDB024467.sdf
Basic Properties
Compound ID
E3L024467
Internal ID
BDB024467
Molecular formula
C24H30N6O2
Molecular weight
434.544000
Exact mass
434.243024
XLogP
2.0817
TPSA
95.3100
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 8035.00000000 nM
1 activity record(s) imported
InChIKey
XJIOMULCJVBILZ-UHFFFAOYSA-N
SMILES
Cn1c2c(c3ccccc31)CCN(CC(O)CNC(=O)c1cc(NC3CCC3)ncn1)C2
Aliases
BDBM542503 (preferred) US11274098, Example 17 (source_name) BDBM542503 (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:BDBM542503 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542503 Open - 10.7270/Q2ZW1Q44
PubChem CID142428456 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c2c(c3ccccc31)CCN(CC(O)CNC(=O)c1cc(NC3CCC3)ncn1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024467/BDB024467.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024467/BDB024467.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024467/BDB024467.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024467/BDB024467.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024467/BDB024467.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM542503 IC50 8035 nM Low DOI: 10.7270/Q2ZW1Q44 1