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BDBM578804

E3L028162
Internal ID: BDB028162
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028162/BDB028162.sdf
Basic Properties
Compound ID
E3L028162
Internal ID
BDB028162
Molecular formula
C15H14N4O
Molecular weight
266.304000
Exact mass
266.116761
XLogP
1.7522
TPSA
84.6600
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 33000.00000000 nM
4 activity record(s) imported
InChIKey
XKGKLEJTYILNBS-UHFFFAOYSA-N
SMILES
Cc1ncccc1-c1ccc2c(=O)[nH]nc(CN)c2c1
Aliases
BDBM578804 (preferred) 4-(aminomethyl)-6-(2-methyl-3-pyridinyl)-2H-phthalazin-1-one (source_name) BDBM578804 (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:BDBM578804 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM578804 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156151733 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncccc1-c1ccc2c(=O)[nH]nc(CN)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028162/BDB028162.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028162/BDB028162.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028162/BDB028162.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028162/BDB028162.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028162/BDB028162.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578804 IC50 >1000000 nM Low DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578804 IC50 >1000000 nM Low DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578804 IC50 33000 nM Low DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578804 IC50 33000 nM Low DOI: 10.7270/Q2V128N9 1