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BDBM578991

E3L028345
Internal ID: BDB028345
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028345/BDB028345.sdf
Basic Properties
Compound ID
E3L028345
Internal ID
BDB028345
Molecular formula
C18H16N6O2
Molecular weight
348.366000
Exact mass
348.133474
XLogP
1.0827
TPSA
116.5300
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
NCSMUHWLSZZYGM-UHFFFAOYSA-N
SMILES
Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1cccc[n+]1[O-]
Aliases
BDBM578991 (preferred) 4-(aminomethyl)-6-[1-methyl-5-(1-oxidopyridin-1-ium-2-yl)pyrazol-4-yl]-2H-phthalazin-1-one (source_name) BDBM578991 (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:BDBM578991 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM578991 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156151504 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1cccc[n+]1[O-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028345/BDB028345.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028345/BDB028345.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028345/BDB028345.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028345/BDB028345.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028345/BDB028345.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578991 IC50 >10000 nM Low DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578991 IC50 >10000 nM Low DOI: 10.7270/Q2V128N9 1