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BDBM50561816

E3L060606
Internal ID: BDB060606
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB060606/BDB060606.sdf
Basic Properties
Compound ID
E3L060606
Internal ID
BDB060606
Molecular formula
C16H25N7O3
Molecular weight
363.422000
Exact mass
363.201888
XLogP
-1.1591
TPSA
148.5700
HBA / HBD
9 / 4
Rotatable bonds
5
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 83.00000000 nM
1 activity record(s) imported
InChIKey
VXDZQEMICWJXQW-UOYPZJKHSA-N
SMILES
NCC[C@@H]1CCCN1C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Aliases
BDBM50561816 (preferred) (2R,3S,4R,5R)-2-[[(2S)-2-(2-aminoethyl)pyrrolidin-1-yl]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol (source_name) BDBM50561816 (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:BDBM50561816 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50561816 Open - 10.1021/acsmedchemlett.0c00355 PMID: 33214833
PubChem CID130418728 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCC[C@@H]1CCCN1C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060606/BDB060606.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060606/BDB060606.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060606/BDB060606.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060606/BDB060606.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060606/BDB060606.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50561816 IC50 83 nM High DOI: 10.1021/acsmedchemlett.0c00355
PMID: 33214833 		1