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BDBM50523648

E3L059132
Internal ID: BDB059132
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB059132/BDB059132.sdf
Basic Properties
Compound ID
E3L059132
Internal ID
BDB059132
Molecular formula
C14H17N5O4S
Molecular weight
351.388000
Exact mass
351.100125
XLogP
-0.0670
TPSA
122.3900
HBA / HBD
8 / 3
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 5010.00000000 nM
1 activity record(s) imported
InChIKey
GRCQBEULNVFWBV-FRJWGUMJSA-N
SMILES
C=CC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSC)[C@@H](O)[C@H]1O
Aliases
BDBM50523648 (preferred) N-[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]purin-6-yl]prop-2-enamide (source_name) BDBM50523648 (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:BDBM50523648 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50523648 Open - 10.1016/j.bmcl.2019.03.042 PMID: 30956011
PubChem CID132234009 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSC)[C@@H](O)[C@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059132/BDB059132.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059132/BDB059132.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059132/BDB059132.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059132/BDB059132.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059132/BDB059132.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50523648 IC50 5010 nM Low DOI: 10.1016/j.bmcl.2019.03.042
PMID: 30956011 		1