< Back to small molecule database

BDBM578797

E3L028155
Internal ID: BDB028155
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028155/BDB028155.sdf
Basic Properties
Compound ID
E3L028155
Internal ID
BDB028155
Molecular formula
C15H13ClN4O
Molecular weight
300.749000
Exact mass
300.077789
XLogP
2.4056
TPSA
84.6600
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 550.00000000 nM
4 activity record(s) imported
InChIKey
PFTSCFZNHJTLDV-UHFFFAOYSA-N
SMILES
Cc1c(Cl)cncc1-c1ccc2c(=O)[nH]nc(CN)c2c1
Aliases
BDBM578797 (preferred) 4-(aminomethyl)-6-(5-chloro-4-methyl-3-pyridinyl)-2H-phthalazin-1-one (source_name) BDBM578797 (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:BDBM578797 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM578797 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156151264 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(Cl)cncc1-c1ccc2c(=O)[nH]nc(CN)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028155/BDB028155.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028155/BDB028155.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028155/BDB028155.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028155/BDB028155.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028155/BDB028155.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578797 IC50 11500 nM Low DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578797 IC50 550 nM Moderate DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578797 IC50 550 nM Moderate DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578797 IC50 11500 nM Low DOI: 10.7270/Q2V128N9 1