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BDBM578787

E3L028145
Internal ID: BDB028145
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028145/BDB028145.sdf
Basic Properties
Compound ID
E3L028145
Internal ID
BDB028145
Molecular formula
C15H12F2N4O2
Molecular weight
318.283000
Exact mass
318.092832
XLogP
2.0452
TPSA
93.8900
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 500.00000000 nM
4 activity record(s) imported
InChIKey
INDJAWFHPFXXLZ-UHFFFAOYSA-N
SMILES
NCc1n[nH]c(=O)c2ccc(-c3cncc(OC(F)F)c3)cc12
Aliases
BDBM578787 (preferred) 4-(aminomethyl)-6-[5-(difluoromethoxy)-3-pyridinyl]-2H-phthalazin-1-one (source_name) BDBM578787 (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:BDBM578787 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM578787 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156151260 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCc1n[nH]c(=O)c2ccc(-c3cncc(OC(F)F)c3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028145/BDB028145.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028145/BDB028145.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028145/BDB028145.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028145/BDB028145.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028145/BDB028145.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578787 IC50 11100 nM Low DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578787 IC50 11100 nM Low DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578787 IC50 500 nM Moderate DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578787 IC50 500 nM Moderate DOI: 10.7270/Q23F4SWQ 1