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BDBM578913

E3L028271
Internal ID: BDB028271
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028271/BDB028271.sdf
Basic Properties
Compound ID
E3L028271
Internal ID
BDB028271
Molecular formula
C20H22N6O2
Molecular weight
378.436000
Exact mass
378.180424
XLogP
1.3876
TPSA
109.9000
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 11.00000000 nM
4 activity record(s) imported
InChIKey
OKWBLHUSYOVGDB-UHFFFAOYSA-N
SMILES
NCc1n[nH]c(=O)c2ccc(-c3cnn4c3CN(C(=O)C3CCC3)CC4)cc12
Aliases
BDBM578913 (preferred) 4-(aminomethyl)-6-[5-(cyclobutanecarbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2H-phthalazin-1-one (source_name) BDBM578913 (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:BDBM578913 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM578913 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156151743 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCc1n[nH]c(=O)c2ccc(-c3cnn4c3CN(C(=O)C3CCC3)CC4)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028271/BDB028271.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028271/BDB028271.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028271/BDB028271.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028271/BDB028271.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028271/BDB028271.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578913 IC50 731 nM Moderate DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578913 IC50 11 nM High DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578913 IC50 11 nM High DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578913 IC50 731 nM Moderate DOI: 10.7270/Q23F4SWQ 1