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BDBM578940

E3L028298
Internal ID: BDB028298
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028298/BDB028298.sdf
Basic Properties
Compound ID
E3L028298
Internal ID
BDB028298
Molecular formula
C18H14N4OS
Molecular weight
334.404000
Exact mass
334.088832
XLogP
3.1723
TPSA
84.6600
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 77.00000000 nM
4 activity record(s) imported
InChIKey
DWGLMTARXWYDKF-UHFFFAOYSA-N
SMILES
NCc1n[nH]c(=O)c2ccc(-c3cnsc3-c3ccccc3)cc12
Aliases
BDBM578940 (preferred) 4-(aminomethyl)-6-(5-phenyl-1,2-thiazol-4-yl)-2H-phthalazin-1-one (source_name) BDBM578940 (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:BDBM578940 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM578940 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156151829 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCc1n[nH]c(=O)c2ccc(-c3cnsc3-c3ccccc3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028298/BDB028298.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028298/BDB028298.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028298/BDB028298.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028298/BDB028298.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028298/BDB028298.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578940 IC50 1550 nM Low DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578940 IC50 1550 nM Low DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578940 IC50 77 nM High DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578940 IC50 77 nM High DOI: 10.7270/Q2V128N9 1