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BDBM533447

E3L023065
Internal ID: BDB023065
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB023065/BDB023065.sdf
Basic Properties
Compound ID
E3L023065
Internal ID
BDB023065
Molecular formula
C19H21Cl2N5O5
Molecular weight
470.313000
Exact mass
469.091974
XLogP
1.4453
TPSA
138.0100
HBA / HBD
8 / 4
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 920.00000000 nM
1 activity record(s) imported
InChIKey
SOFIEKAPPASUHX-LTFPAQTLSA-N
SMILES
CCO/N=c1\[nH]cnc2c1ncn2[C@@H]1O[C@H]([C@](C)(O)c2ccc(Cl)c(Cl)c2)[C@@H](O)[C@H]1O
Aliases
BDBM533447 (preferred) (2S,3S,4R,5R)-2-[(1R)-1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[6-(ethoxyamino)purin-9-yl]oxolane-3,4-diol (source_name) BDBM533447 (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:BDBM533447 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM533447 Open - 10.7270/Q25142D7
PubChem CID156311522 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCO/N=c1\[nH]cnc2c1ncn2[C@@H]1O[C@H]([C@](C)(O)c2ccc(Cl)c(Cl)c2)[C@@H](O)[C@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023065/BDB023065.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023065/BDB023065.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023065/BDB023065.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023065/BDB023065.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023065/BDB023065.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM533447 IC50 920 nM Moderate DOI: 10.7270/Q25142D7 1