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BDBM578792

E3L028150
Internal ID: BDB028150
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028150/BDB028150.sdf
Basic Properties
Compound ID
E3L028150
Internal ID
BDB028150
Molecular formula
C14H10F3N5O
Molecular weight
321.262000
Exact mass
321.083745
XLogP
1.8576
TPSA
97.5500
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 210000.00000000 nM
4 activity record(s) imported
InChIKey
JWJJIWGLELFOAH-UHFFFAOYSA-N
SMILES
NCc1n[nH]c(=O)c2ccc(-c3cnc(C(F)(F)F)nc3)cc12
Aliases
BDBM578792 (preferred) 4-(aminomethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-2H-phthalazin-1-one (source_name) BDBM578792 (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:BDBM578792 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM578792 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156151542 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCc1n[nH]c(=O)c2ccc(-c3cnc(C(F)(F)F)nc3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028150/BDB028150.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028150/BDB028150.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028150/BDB028150.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028150/BDB028150.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028150/BDB028150.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578792 IC50 >1000000 nM Low DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578792 IC50 >1000000 nM Low DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578792 IC50 210000 nM Low DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578792 IC50 210000 nM Low DOI: 10.7270/Q23F4SWQ 1