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BDBM578861

E3L028219
Internal ID: BDB028219
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028219/BDB028219.sdf
Basic Properties
Compound ID
E3L028219
Internal ID
BDB028219
Molecular formula
C21H18N4OS
Molecular weight
374.469000
Exact mass
374.120132
XLogP
3.9034
TPSA
84.6600
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 3.00000000 nM
4 activity record(s) imported
InChIKey
PGQDYMFWHMQYGC-UHFFFAOYSA-N
SMILES
Cc1cccc(Sc2cncc(-c3ccc4c(=O)[nH]nc(CN)c4c3)c2)c1
Aliases
BDBM578861 (preferred) 4-(aminomethyl)-6-[5-(3-methylphenyl)sulfanyl-3-pyridinyl]-2H-phthalazin-1-one (source_name) BDBM578861 (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:BDBM578861 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM578861 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156151154 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(Sc2cncc(-c3ccc4c(=O)[nH]nc(CN)c4c3)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028219/BDB028219.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028219/BDB028219.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028219/BDB028219.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028219/BDB028219.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028219/BDB028219.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578861 IC50 149 nM Moderate DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578861 IC50 149 nM Moderate DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578861 IC50 3 nM Very high DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578861 IC50 3 nM Very high DOI: 10.7270/Q2V128N9 1