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BDBM578848

E3L028206
Internal ID: BDB028206
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028206/BDB028206.sdf
Basic Properties
Compound ID
E3L028206
Internal ID
BDB028206
Molecular formula
C15H10FN5O
Molecular weight
295.277000
Exact mass
295.086938
XLogP
1.4546
TPSA
108.4500
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 370.00000000 nM
2 activity record(s) imported
InChIKey
SQORBJWFOGSBAS-UHFFFAOYSA-N
SMILES
N#Cc1cncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1F
Aliases
BDBM578848 (preferred) 5-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-4-fluoropyridine-3-carbonitrile (source_name) BDBM578848 (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:BDBM578848 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM578848 Open - 10.7270/Q23F4SWQ
PubChem CID177667685 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028206/BDB028206.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028206/BDB028206.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028206/BDB028206.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028206/BDB028206.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028206/BDB028206.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578848 IC50 370 nM Moderate DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578848 IC50 4940 nM Low DOI: 10.7270/Q23F4SWQ 1