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BDBM533449

E3L023067
Internal ID: BDB023067
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB023067/BDB023067.sdf
Basic Properties
Compound ID
E3L023067
Internal ID
BDB023067
Molecular formula
C20H24ClN5O5
Molecular weight
449.895000
Exact mass
449.146597
XLogP
1.1003
TPSA
138.0100
HBA / HBD
8 / 4
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 699.00000000 nM
1 activity record(s) imported
InChIKey
WZVNKUZQQYTZEC-HRYJEPKJSA-N
SMILES
CCO/N=c1\[nH]cnc2c1ncn2[C@@H]1O[C@H]([C@](C)(O)c2ccc(Cl)c(C)c2)[C@@H](O)[C@H]1O
Aliases
BDBM533449 (preferred) (2S,3S,4R,5R)-2-[(1R)-1-(4-chloro-3-methylphenyl)-1-hydroxyethyl]-5-[6-(ethoxyamino)purin-9-yl]oxolane-3,4-diol (source_name) BDBM533449 (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:BDBM533449 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM533449 Open - 10.7270/Q25142D7
PubChem CID154029230 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(C)c2)[C@@H](O)[C@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023067/BDB023067.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023067/BDB023067.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023067/BDB023067.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023067/BDB023067.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023067/BDB023067.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM533449 IC50 699 nM Moderate DOI: 10.7270/Q25142D7 1