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5'-Methylthioadenosine

E3L000527
Internal ID: BDB000527
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB000527/BDB000527.sdf
Basic Properties
Compound ID
E3L000527
Internal ID
BDB000527
Molecular formula
C11H15N5O3S
Molecular weight
297.340000
Exact mass
297.089560
XLogP
-0.6093
TPSA
119.3100
HBA / HBD
8 / 3
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
Kd unknown 661.00000000 nM
1 activity record(s) imported
InChIKey
WUUGFSXJNOTRMR-IOSLPCCCSA-N
SMILES
CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Aliases
BDBM22111 (preferred) 5'-Methylthioadenosine (source_name) BDBM22111 (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:BDBM22111 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22111 Open - 10.1021/acs.jmedchem.1c01900 PMID: 35041419
PubChem CID439176 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSC[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/BDB000527/BDB000527.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000527/BDB000527.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000527/BDB000527.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000527/BDB000527.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000527/BDB000527.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM22111 Kd 661 nM Moderate DOI: 10.1021/acs.jmedchem.1c01900
PMID: 35041419 		1