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BDBM579064

E3L028416
Internal ID: BDB028416
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028416/BDB028416.sdf
Basic Properties
Compound ID
E3L028416
Internal ID
BDB028416
Molecular formula
C20H18ClN5O2
Molecular weight
395.850000
Exact mass
395.114902
XLogP
3.0147
TPSA
98.8200
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 3460.00000000 nM
2 activity record(s) imported
InChIKey
XPXMTJZAUOKAEV-UHFFFAOYSA-N
SMILES
Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1OCc1cccc(Cl)c1
Aliases
BDBM579064 (preferred) 4-(aminomethyl)-6-[5-[(3-chlorophenyl)methoxy]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one (source_name) BDBM579064 (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:BDBM579064 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM579064 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156151335 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)c1OCc1cccc(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028416/BDB028416.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028416/BDB028416.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028416/BDB028416.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028416/BDB028416.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028416/BDB028416.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579064 IC50 3460 nM Low DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579064 IC50 3460 nM Low DOI: 10.7270/Q2V128N9 1