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US11220524, Example 39

E3L023035
Internal ID: BDB023035
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB023035/BDB023035.sdf
Basic Properties
Compound ID
E3L023035
Internal ID
BDB023035
Molecular formula
C16H17ClN6O4
Molecular weight
392.803000
Exact mass
392.099981
XLogP
-0.4600
TPSA
154.8000
HBA / HBD
8 / 5
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 180.00000000 nM
1 activity record(s) imported
InChIKey
INQRYZHNGDLKHC-ZUSNOYAUSA-N
SMILES
N/N=c1/nc[nH]c2c1ncn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
Aliases
BDBM533406 (preferred) US11220524, Example 39 (source_name) BDBM533406 (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:BDBM533406 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM533406 Open - 10.7270/Q25142D7
PubChem CID135307433 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N/N=c1/nc[nH]c2c1ncn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023035/BDB023035.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023035/BDB023035.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023035/BDB023035.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023035/BDB023035.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023035/BDB023035.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM533406 IC50 180 nM Moderate DOI: 10.7270/Q25142D7 1