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Synucleozid

E3L060407
Internal ID: BDB060407
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB060407/BDB060407.sdf
Basic Properties
Compound ID
E3L060407
Internal ID
BDB060407
Molecular formula
C22H20N6
Molecular weight
368.444000
Exact mass
368.174945
XLogP
4.1466
TPSA
127.5600
HBA / HBD
3 / 6
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 6800.00000000 nM
1 activity record(s) imported
InChIKey
TZRXNWCLKYWDNH-UHFFFAOYSA-N
SMILES
N=C(N)c1ccc(Nc2ccc(-c3cc4ccc(C(=N)N)cc4[nH]3)cc2)cc1
Aliases
BDBM50550091 (preferred) Synucleozid (source_name) BDBM50550091 (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:BDBM50550091 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50550091 Open - 10.1039/d0md00259c PMID: 34046601
PubChem CID435840 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N=C(N)c1ccc(Nc2ccc(-c3cc4ccc(C(=N)N)cc4[nH]3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060407/BDB060407.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060407/BDB060407.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060407/BDB060407.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060407/BDB060407.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060407/BDB060407.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50550091 IC50 6800 nM Low DOI: 10.1039/d0md00259c
PMID: 34046601 		1