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US11524962, Example 48

E3L029277
Internal ID: BDB029277
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB029277/BDB029277.sdf
Basic Properties
Compound ID
E3L029277
Internal ID
BDB029277
Molecular formula
C22H25N3O5
Molecular weight
411.458000
Exact mass
411.179421
XLogP
1.0716
TPSA
109.8600
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 74.00000000 nM
1 activity record(s) imported
InChIKey
DWSIFLAGCOAEIE-AIYVTKCESA-N
SMILES
COCCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc3c(c2)CC3)[C@@H](O)[C@H]1O
Aliases
BDBM584244 (preferred) US11524962, Example 48 (source_name) BDBM584244 (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:BDBM584244 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM584244 Open - 10.7270/Q2N58R7H
PubChem CID155072252 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc3c(c2)CC3)[C@@H](O)[C@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029277/BDB029277.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029277/BDB029277.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029277/BDB029277.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029277/BDB029277.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029277/BDB029277.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM584244 IC50 74 nM High DOI: 10.7270/Q2N58R7H 1