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BDBM578824

E3L028182
Internal ID: BDB028182
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028182/BDB028182.sdf
Basic Properties
Compound ID
E3L028182
Internal ID
BDB028182
Molecular formula
C16H19N5O
Molecular weight
297.362000
Exact mass
297.158960
XLogP
1.9013
TPSA
89.5900
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 4200.00000000 nM
4 activity record(s) imported
InChIKey
PSFLOTUQCXUFSQ-UHFFFAOYSA-N
SMILES
CC(C)Cn1cc(-c2ccc3c(=O)[nH]nc(CN)c3c2)cn1
Aliases
BDBM578824 (preferred) 4-(aminomethyl)-6-[1-(2-methylpropyl)pyrazol-4-yl]-2H-phthalazin-1-one (source_name) BDBM578824 (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:BDBM578824 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM578824 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156151599 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Cn1cc(-c2ccc3c(=O)[nH]nc(CN)c3c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028182/BDB028182.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028182/BDB028182.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028182/BDB028182.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028182/BDB028182.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028182/BDB028182.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578824 IC50 59000 nM Low DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578824 IC50 4200 nM Low DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578824 IC50 59000 nM Low DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578824 IC50 4200 nM Low DOI: 10.7270/Q2V128N9 1