< Back to small molecule database

BDBM578969

E3L028325
Internal ID: BDB028325
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028325/BDB028325.sdf
Basic Properties
Compound ID
E3L028325
Internal ID
BDB028325
Molecular formula
C22H17N5O2
Molecular weight
383.411000
Exact mass
383.138225
XLogP
2.9911
TPSA
117.6800
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 20.00000000 nM
4 activity record(s) imported
InChIKey
YDWYTMNIANCOFG-UHFFFAOYSA-N
SMILES
COc1ccc(C#N)c(-c2cncc(-c3ccc4c(=O)[nH]nc(CN)c4c3)c2)c1
Aliases
BDBM578969 (preferred) 2-[5-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-3-pyridinyl]-4-methoxybenzonitrile (source_name) BDBM578969 (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:BDBM578969 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM578969 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156151671 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C#N)c(-c2cncc(-c3ccc4c(=O)[nH]nc(CN)c4c3)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028325/BDB028325.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028325/BDB028325.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028325/BDB028325.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028325/BDB028325.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028325/BDB028325.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578969 IC50 795 nM Moderate DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578969 IC50 795 nM Moderate DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578969 IC50 20 nM High DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578969 IC50 20 nM High DOI: 10.7270/Q23F4SWQ 1