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BDBM579099

E3L028451
Internal ID: BDB028451
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028451/BDB028451.sdf
Basic Properties
Compound ID
E3L028451
Internal ID
BDB028451
Molecular formula
C24H17FN6O
Molecular weight
424.439000
Exact mass
424.144787
XLogP
3.6133
TPSA
113.3800
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 38.00000000 nM
1 activity record(s) imported
InChIKey
BPTYWAYMKBEXES-UHFFFAOYSA-N
SMILES
Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1c(F)cc2ccccc2c1C#N
Aliases
BDBM579099 (preferred) 2-(4-(4-(aminomethyl)-1-oxo-1,2-dihydrophthalazin-6-yl)-1-methyl-1H-pyrazol-5-yl)-3-fluoro-1-naphthonitrile (source_name) BDBM579099 (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:BDBM579099 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM579099 Open - 10.7270/Q23F4SWQ
PubChem CID156151804 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1c(F)cc2ccccc2c1C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028451/BDB028451.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028451/BDB028451.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028451/BDB028451.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028451/BDB028451.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028451/BDB028451.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579099 IC50 38 nM High DOI: 10.7270/Q23F4SWQ 1