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BDBM578810

E3L028168
Internal ID: BDB028168
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028168/BDB028168.sdf
Basic Properties
Compound ID
E3L028168
Internal ID
BDB028168
Molecular formula
C14H12F3N5O
Molecular weight
323.278000
Exact mass
323.099395
XLogP
1.8011
TPSA
89.5900
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 0.00000000 nM
4 activity record(s) imported
InChIKey
KUZTYAGDJJNXET-UHFFFAOYSA-N
SMILES
Cn1nc(C(F)(F)F)cc1-c1ccc2c(=O)[nH]nc(CN)c2c1
Aliases
BDBM578810 (preferred) 4-(aminomethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2H-phthalazin-1-one (source_name) BDBM578810 (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:BDBM578810 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM578810 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156151526 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nc(C(F)(F)F)cc1-c1ccc2c(=O)[nH]nc(CN)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028168/BDB028168.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028168/BDB028168.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028168/BDB028168.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028168/BDB028168.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028168/BDB028168.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578810 IC50 0 nM Very high DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578810 IC50 53000 nM Low DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578810 IC50 53000 nM Low DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578810 IC50 0 nM Very high DOI: 10.7270/Q2V128N9 1