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BDBM533431

E3L023054
Internal ID: BDB023054
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB023054/BDB023054.sdf
Basic Properties
Compound ID
E3L023054
Internal ID
BDB023054
Molecular formula
C18H19ClN4O5
Molecular weight
406.826000
Exact mass
406.104397
XLogP
0.9689
TPSA
136.1200
HBA / HBD
7 / 5
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 118.00000000 nM
1 activity record(s) imported
InChIKey
LBTNCWRBHFKPFE-KQVLKZGSSA-N
SMILES
Cc1cn([C@@H]2O[C@H]([C@H](O)c3ccc(Cl)cc3)[C@@H](O)[C@H]2O)c2[nH]cn/c(=N\O)c12
Aliases
BDBM533431 (preferred) (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (source_name) BDBM533431 (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:BDBM533431 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM533431 Open - 10.7270/Q25142D7
PubChem CID135307584 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cn([C@@H]2O[C@H]([C@H](O)c3ccc(Cl)cc3)[C@@H](O)[C@H]2O)c2[nH]cn/c(=N\O)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023054/BDB023054.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023054/BDB023054.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023054/BDB023054.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023054/BDB023054.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023054/BDB023054.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM533431 IC50 118 nM Moderate DOI: 10.7270/Q25142D7 1