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BDBM579061

E3L028413
Internal ID: BDB028413
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028413/BDB028413.sdf
Basic Properties
Compound ID
E3L028413
Internal ID
BDB028413
Molecular formula
C22H19FN6O
Molecular weight
402.433000
Exact mass
402.160437
XLogP
3.0225
TPSA
113.3800
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 660.00000000 nM
2 activity record(s) imported
InChIKey
YMSHNFVMYDRPMQ-UHFFFAOYSA-N
SMILES
CCc1cccc(-c2c(-c3cc(F)c4c(=O)[nH]nc(CN)c4c3)cnn2C)c1C#N
Aliases
BDBM579061 (preferred) 2-[4-[4-(aminomethyl)-8-fluoro-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-6-ethylbenzonitrile (source_name) BDBM579061 (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:BDBM579061 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM579061 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156151347 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cccc(-c2c(-c3cc(F)c4c(=O)[nH]nc(CN)c4c3)cnn2C)c1C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028413/BDB028413.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028413/BDB028413.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028413/BDB028413.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028413/BDB028413.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028413/BDB028413.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579061 IC50 660 nM Moderate DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579061 IC50 660 nM Moderate DOI: 10.7270/Q23F4SWQ 1