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BDBM50367026

E3L054225
Internal ID: BDB054225
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB054225/BDB054225.sdf
Basic Properties
Compound ID
E3L054225
Internal ID
BDB054225
Molecular formula
C17H18N4O4
Molecular weight
342.355000
Exact mass
342.132805
XLogP
0.3663
TPSA
126.6500
HBA / HBD
7 / 4
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 1074.00000000 nM
1 activity record(s) imported
InChIKey
WWOOWAHTEXIWBO-CNUKPYSBSA-N
SMILES
Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H](O)c2ccccc2)[C@@H](O)[C@H]1O
Aliases
BDBM50367026 (preferred) (2R,3R,4S,5R)-2-(4-Amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-5-((S)-hydroxy(phenyl)methyl)tetrahydrofuran-3,4-diol (source_name) BDBM50367026 (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:BDBM50367026 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50367026 Open - 10.1021/acsmedchemlett.8b00014 PMID: 30034588
PubChem CID136213035 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H](O)c2ccccc2)[C@@H](O)[C@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054225/BDB054225.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054225/BDB054225.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054225/BDB054225.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054225/BDB054225.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054225/BDB054225.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50367026 IC50 1074 nM Low DOI: 10.1021/acsmedchemlett.8b00014
PMID: 30034588 		1