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BDBM578957

E3L028314
Internal ID: BDB028314
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028314/BDB028314.sdf
Basic Properties
Compound ID
E3L028314
Internal ID
BDB028314
Molecular formula
C22H14N6O
Molecular weight
378.395000
Exact mass
378.122909
XLogP
2.8542
TPSA
132.2400
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 36.00000000 nM
4 activity record(s) imported
InChIKey
GGRATVWMSFTUKP-UHFFFAOYSA-N
SMILES
N#Cc1ccc(-c2cncc(-c3ccc4c(=O)[nH]nc(CN)c4c3)c2)c(C#N)c1
Aliases
BDBM578957 (preferred) 4-[5-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-3-pyridinyl]benzene-1,3-dicarbonitrile (source_name) BDBM578957 (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:BDBM578957 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM578957 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156151195 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(-c2cncc(-c3ccc4c(=O)[nH]nc(CN)c4c3)c2)c(C#N)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028314/BDB028314.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028314/BDB028314.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028314/BDB028314.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028314/BDB028314.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028314/BDB028314.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578957 IC50 36 nM High DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578957 IC50 3150 nM Low DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578957 IC50 36 nM High DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578957 IC50 3150 nM Low DOI: 10.7270/Q23F4SWQ 1