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BDBM579026

E3L028379
Internal ID: BDB028379
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028379/BDB028379.sdf
Basic Properties
Compound ID
E3L028379
Internal ID
BDB028379
Molecular formula
C21H19N5O2
Molecular weight
373.416000
Exact mass
373.153875
XLogP
2.4795
TPSA
98.8200
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 567.00000000 nM
2 activity record(s) imported
InChIKey
UAOPSIUPSVNVFZ-UHFFFAOYSA-N
SMILES
Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1cccc2c1COC2
Aliases
BDBM579026 (preferred) 4-(aminomethyl)-6-[5-(1,3-dihydro-2-benzofuran-4-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one (source_name) BDBM579026 (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:BDBM579026 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM579026 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156151366 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-c1cccc2c1COC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028379/BDB028379.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028379/BDB028379.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028379/BDB028379.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028379/BDB028379.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028379/BDB028379.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579026 IC50 567 nM Moderate DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579026 IC50 567 nM Moderate DOI: 10.7270/Q23F4SWQ 1