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4-(aminomethyl)-6-(oxolan-3-yl)-2H-phthalazin-1-one

E3L028307
Internal ID: BDB028307
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028307/BDB028307.sdf
Basic Properties
Compound ID
E3L028307
Internal ID
BDB028307
Molecular formula
C13H15N3O2
Molecular weight
245.282000
Exact mass
245.116427
XLogP
0.8857
TPSA
81.0000
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 57000.00000000 nM
4 activity record(s) imported
InChIKey
ZVIFZAWXUWEMRM-UHFFFAOYSA-N
SMILES
NCc1n[nH]c(=O)c2ccc(C3CCOC3)cc12
Aliases
BDBM578949 (preferred) 4-(aminomethyl)-6-(oxolan-3-yl)-2H-phthalazin-1-one (source_name) BDBM578949 (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:BDBM578949 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM578949 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156159764 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCc1n[nH]c(=O)c2ccc(C3CCOC3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028307/BDB028307.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028307/BDB028307.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028307/BDB028307.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028307/BDB028307.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028307/BDB028307.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578949 IC50 57000 nM Low DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578949 IC50 >100000 nM Low DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578949 IC50 >100000 nM Low DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578949 IC50 57000 nM Low DOI: 10.7270/Q2V128N9 1