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US11274098, Example 3

E3L024453
Internal ID: BDB024453
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB024453/BDB024453.sdf
Basic Properties
Compound ID
E3L024453
Internal ID
BDB024453
Molecular formula
C23H28N6O2
Molecular weight
420.517000
Exact mass
420.227374
XLogP
2.0713
TPSA
106.1700
HBA / HBD
6 / 4
Rotatable bonds
7
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 1692.00000000 nM
1 activity record(s) imported
InChIKey
XFGGRVYEXSACGG-UHFFFAOYSA-N
SMILES
O=C(NCC(O)CN1CCc2[nH]c3ccccc3c2C1)c1cc(NC2CCC2)ncn1
Aliases
BDBM542489 (preferred) US11274098, Example 3 (source_name) BDBM542489 (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:BDBM542489 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542489 Open - 10.7270/Q2ZW1Q44
PubChem CID142428465 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCC(O)CN1CCc2[nH]c3ccccc3c2C1)c1cc(NC2CCC2)ncn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024453/BDB024453.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024453/BDB024453.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024453/BDB024453.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024453/BDB024453.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024453/BDB024453.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM542489 IC50 1692 nM Low DOI: 10.7270/Q2ZW1Q44 1