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BDBM579079

E3L028431
Internal ID: BDB028431
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028431/BDB028431.sdf
Basic Properties
Compound ID
E3L028431
Internal ID
BDB028431
Molecular formula
C31H19N7O3S
Molecular weight
569.606000
Exact mass
569.127008
XLogP
4.7820
TPSA
137.6300
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
42 / 7
Activity summary
IC50 unknown 176.00000000 nM
2 activity record(s) imported
InChIKey
WRFBSJDCDBCEJS-UHFFFAOYSA-N
SMILES
Cn1ncc(-c2ccc3c(=O)[nH]nc(CN4C(=O)c5ccccc5C4=O)c3c2)c1-c1ccc(-c2cnsc2)cc1C#N
Aliases
BDBM579079 (preferred) 2-[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-5-(1,2-thiazol-4-yl)benzonitrile (source_name) BDBM579079 (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:BDBM579079 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM579079 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156151175 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncc(-c2ccc3c(=O)[nH]nc(CN4C(=O)c5ccccc5C4=O)c3c2)c1-c1ccc(-c2cnsc2)cc1C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028431/BDB028431.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028431/BDB028431.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028431/BDB028431.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028431/BDB028431.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028431/BDB028431.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579079 IC50 176 nM Moderate DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579079 IC50 176 nM Moderate DOI: 10.7270/Q2V128N9 1