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BDBM578941

E3L028299
Internal ID: BDB028299
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028299/BDB028299.sdf
Basic Properties
Compound ID
E3L028299
Internal ID
BDB028299
Molecular formula
C19H18N6O
Molecular weight
346.394000
Exact mass
346.154209
XLogP
2.1527
TPSA
102.4800
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 15.00000000 nM
4 activity record(s) imported
InChIKey
WMVXWZVXOJHCIR-UHFFFAOYSA-N
SMILES
Cc1ccc(-c2c(-c3ccc4c(=O)[nH]nc(CN)c4c3)cnn2C)cn1
Aliases
BDBM578941 (preferred) 4-(aminomethyl)-6-[1-methyl-5-(6-methyl-3-pyridinyl)pyrazol-4-yl]-2H-phthalazin-1-one (source_name) BDBM578941 (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:BDBM578941 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM578941 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156151440 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2c(-c3ccc4c(=O)[nH]nc(CN)c4c3)cnn2C)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028299/BDB028299.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028299/BDB028299.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028299/BDB028299.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028299/BDB028299.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028299/BDB028299.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578941 IC50 547 nM Moderate DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578941 IC50 15 nM High DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578941 IC50 547 nM Moderate DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578941 IC50 15 nM High DOI: 10.7270/Q2V128N9 1