< Back to small molecule database

BDBM50561820

E3L060610
Internal ID: BDB060610
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB060610/BDB060610.sdf
Basic Properties
Compound ID
E3L060610
Internal ID
BDB060610
Molecular formula
C20H29N7O4
Molecular weight
431.497000
Exact mass
431.228102
XLogP
-0.4954
TPSA
142.8600
HBA / HBD
9 / 3
Rotatable bonds
3
Heavy atoms / rings
31 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
KZWWNCAMMMRVKV-NVQRDWNXSA-N
SMILES
CC(=O)N1CCC2(CCCN2C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
Aliases
BDBM50561820 (preferred) 1-[1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]ethanone (source_name) BDBM50561820 (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:BDBM50561820 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50561820 Open - 10.1021/acsmedchemlett.0c00355 PMID: 33214833
PubChem CID162666645 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCC2(CCCN2C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060610/BDB060610.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060610/BDB060610.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060610/BDB060610.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060610/BDB060610.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060610/BDB060610.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50561820 IC50 >10000 nM Low DOI: 10.1021/acsmedchemlett.0c00355
PMID: 33214833 		1