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BDBM50561817

E3L060607
Internal ID: BDB060607
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB060607/BDB060607.sdf
Basic Properties
Compound ID
E3L060607
Internal ID
BDB060607
Molecular formula
C19H28N6O3
Molecular weight
388.472000
Exact mass
388.222289
XLogP
-0.1493
TPSA
121.6900
HBA / HBD
8 / 4
Rotatable bonds
3
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 9.50000000 nM
1 activity record(s) imported
InChIKey
RERIOYBALRXMSF-ATNYBXOESA-N
SMILES
Nc1ncnc2c1ccn2[C@@H]1O[C@H](CN2CCCC23CCNCC3)[C@@H](O)[C@H]1O
Aliases
BDBM50561817 (preferred) (2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,8-diazaspiro[4.5]decan-1-ylmethyl)oxolane-3,4-diol (source_name) BDBM50561817 (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:BDBM50561817 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50561817 Open - 10.1021/acsmedchemlett.0c00355 PMID: 33214833
PubChem CID130418846 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1ccn2[C@@H]1O[C@H](CN2CCCC23CCNCC3)[C@@H](O)[C@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060607/BDB060607.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060607/BDB060607.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060607/BDB060607.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060607/BDB060607.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060607/BDB060607.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50561817 IC50 9.5 nM Very high DOI: 10.1021/acsmedchemlett.0c00355
PMID: 33214833 		1