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BDBM50523660

E3L059137
Internal ID: BDB059137
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB059137/BDB059137.sdf
Basic Properties
Compound ID
E3L059137
Internal ID
BDB059137
Molecular formula
C15H19N5O4S
Molecular weight
365.415000
Exact mass
365.115775
XLogP
0.3231
TPSA
122.3900
HBA / HBD
8 / 3
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 2380.00000000 nM
1 activity record(s) imported
InChIKey
BENNKKRCMNOZBG-ORXWAGORSA-N
SMILES
C=C(C)C(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSC)[C@@H](O)[C@H]1O
Aliases
BDBM50523660 (preferred) N-[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]purin-6-yl]-2-methylprop-2-enamide (source_name) BDBM50523660 (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:BDBM50523660 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50523660 Open - 10.1016/j.bmcl.2019.03.042 PMID: 30956011
PubChem CID132234046 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(C)C(=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/BDB059137/BDB059137.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059137/BDB059137.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059137/BDB059137.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059137/BDB059137.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059137/BDB059137.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50523660 IC50 2380 nM Low DOI: 10.1016/j.bmcl.2019.03.042
PMID: 30956011 		1