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BDBM579049

E3L028401
Internal ID: BDB028401
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028401/BDB028401.sdf
Basic Properties
Compound ID
E3L028401
Internal ID
BDB028401
Molecular formula
C20H14Cl2N6O
Molecular weight
425.279000
Exact mass
424.060614
XLogP
3.6278
TPSA
113.3800
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 229.00000000 nM
2 activity record(s) imported
InChIKey
RKWULKMPIONFIH-UHFFFAOYSA-N
SMILES
Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1ccc(Cl)c(Cl)c1C#N
Aliases
BDBM579049 (preferred) 6-[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-2,3-dichlorobenzonitrile (source_name) BDBM579049 (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:BDBM579049 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM579049 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156151251 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-c1ccc(Cl)c(Cl)c1C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028401/BDB028401.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028401/BDB028401.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028401/BDB028401.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028401/BDB028401.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028401/BDB028401.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579049 IC50 229 nM Moderate DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579049 IC50 229 nM Moderate DOI: 10.7270/Q2V128N9 1