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BDBM578960

E3L028316
Internal ID: BDB028316
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028316/BDB028316.sdf
Basic Properties
Compound ID
E3L028316
Internal ID
BDB028316
Molecular formula
C17H10BrN3O3
Molecular weight
384.189000
Exact mass
382.990553
XLogP
2.4818
TPSA
83.1300
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 > 100000.00000000 nM
4 activity record(s) imported
InChIKey
ZGKAWDVPQSTPMP-UHFFFAOYSA-N
SMILES
O=C1c2ccccc2C(=O)N1Cc1n[nH]c(=O)c2ccc(Br)cc12
Aliases
BDBM578960 (preferred) 2-[(7-Bromo-4-oxo-3,4-dihydro-1-phthalazinyl)methyl]isoindoline-1,3-dione (source_name) BDBM578960 (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:BDBM578960 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM578960 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156151280 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2ccccc2C(=O)N1Cc1n[nH]c(=O)c2ccc(Br)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028316/BDB028316.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028316/BDB028316.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028316/BDB028316.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028316/BDB028316.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028316/BDB028316.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578960 IC50 >100000 nM Low DOI: 10.7270/Q2V128N9 2 source records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578960 IC50 >100000 nM Low DOI: 10.7270/Q23F4SWQ 2 source records