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BDBM50561813

E3L060603
Internal ID: BDB060603
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB060603/BDB060603.sdf
Basic Properties
Compound ID
E3L060603
Internal ID
BDB060603
Molecular formula
C19H29N7O3
Molecular weight
403.487000
Exact mass
403.233188
XLogP
-0.5067
TPSA
134.5800
HBA / HBD
9 / 4
Rotatable bonds
3
Heavy atoms / rings
29 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
UGJVSJKLGRMFEI-SCFUHWHPSA-N
SMILES
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CCC3(CCNCC3)CC2)[C@@H](O)[C@H]1O
Aliases
BDBM50561813 (preferred) (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)oxolane-3,4-diol (source_name) BDBM50561813 (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:BDBM50561813 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50561813 Open - 10.1021/acsmedchemlett.0c00355 PMID: 33214833
PubChem CID162665239 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CCC3(CCNCC3)CC2)[C@@H](O)[C@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060603/BDB060603.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060603/BDB060603.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060603/BDB060603.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060603/BDB060603.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060603/BDB060603.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50561813 IC50 >10000 nM Low DOI: 10.1021/acsmedchemlett.0c00355
PMID: 33214833 		1