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BDBM579074

E3L028426
Internal ID: BDB028426
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028426/BDB028426.sdf
Basic Properties
Compound ID
E3L028426
Internal ID
BDB028426
Molecular formula
C22H20N4O4
Molecular weight
404.426000
Exact mass
404.148455
XLogP
3.2533
TPSA
112.3500
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 842.00000000 nM
2 activity record(s) imported
InChIKey
OGBXRGPNYVWSQZ-UHFFFAOYSA-N
SMILES
COc1ccc(Oc2cncc(-c3ccc4c(=O)[nH]nc(CN)c4c3)c2)c(OC)c1
Aliases
BDBM579074 (preferred) 4-(aminomethyl)-6-[5-(2,4-dimethoxyphenoxy)-3-pyridinyl]-2H-phthalazin-1-one (source_name) BDBM579074 (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:BDBM579074 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM579074 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156151228 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Oc2cncc(-c3ccc4c(=O)[nH]nc(CN)c4c3)c2)c(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028426/BDB028426.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028426/BDB028426.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028426/BDB028426.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028426/BDB028426.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028426/BDB028426.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579074 IC50 842 nM Moderate DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579074 IC50 842 nM Moderate DOI: 10.7270/Q2V128N9 1