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BDBM578847

E3L028205
Internal ID: BDB028205
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028205/BDB028205.sdf
Basic Properties
Compound ID
E3L028205
Internal ID
BDB028205
Molecular formula
C16H13ClN6O
Molecular weight
340.774000
Exact mass
340.083937
XLogP
2.0533
TPSA
101.9600
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 7900.00000000 nM
4 activity record(s) imported
InChIKey
HPQOYRHVPKEPEZ-UHFFFAOYSA-N
SMILES
Cc1nc2ccc(Cl)nn2c1-c1ccc2c(=O)[nH]nc(CN)c2c1
Aliases
BDBM578847 (preferred) 4-(aminomethyl)-6-(6-chloro-2-methylimidazo[1,2-b]pyridazin-3-yl)-2H-phthalazin-1-one (source_name) BDBM578847 (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:BDBM578847 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM578847 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156151312 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2ccc(Cl)nn2c1-c1ccc2c(=O)[nH]nc(CN)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028205/BDB028205.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028205/BDB028205.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028205/BDB028205.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028205/BDB028205.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028205/BDB028205.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578847 IC50 7900 nM Low DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578847 IC50 >100000 nM Low DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578847 IC50 7900 nM Low DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578847 IC50 >100000 nM Low DOI: 10.7270/Q2V128N9 1