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BDBM50089221

E3L045557
Internal ID: BDB045557
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB045557/BDB045557.sdf
Basic Properties
Compound ID
E3L045557
Internal ID
BDB045557
Molecular formula
C15H23N7O4S
Molecular weight
397.461000
Exact mass
397.153223
XLogP
-0.9200
TPSA
160.4400
HBA / HBD
9 / 5
Rotatable bonds
7
Heavy atoms / rings
27 / 3
Activity summary
Kd unknown 25000.00000000 nM
1 activity record(s) imported
InChIKey
CACMCLIHCDTJHL-IDTAVKCVSA-N
SMILES
CCNC(=O)NCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Aliases
BDBM50089221 (preferred) Adenosine, 5'-S-[2-[[(ethylamino)carbonyl]amino]ethyl]-5'-thio- (source_name) BDBM50089221 (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:BDBM50089221 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50089221 Open - 10.1021/ml500467h PMID: 25893041
PubChem CID122178085 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNC(=O)NCCSC[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/BDB045557/BDB045557.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045557/BDB045557.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045557/BDB045557.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045557/BDB045557.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045557/BDB045557.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50089221 Kd 25000 nM Low DOI: 10.1021/ml500467h
PMID: 25893041 		1