< Back to small molecule database

BDBM578920

E3L028278
Internal ID: BDB028278
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028278/BDB028278.sdf
Basic Properties
Compound ID
E3L028278
Internal ID
BDB028278
Molecular formula
C18H17N5O
Molecular weight
319.368000
Exact mass
319.143310
XLogP
2.4875
TPSA
100.4500
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 16.00000000 nM
6 activity record(s) imported
InChIKey
WLJQMBVDOKYFLC-UHFFFAOYSA-N
SMILES
CCc1c[nH]c2ncc(-c3ccc4c(=O)[nH]nc(CN)c4c3)cc12
Aliases
BDBM578920 (preferred) 4-(aminomethyl)-6-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2H-phthalazin-1-one (source_name) BDBM578920 (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:BDBM578920 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM578920 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156151590 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1c[nH]c2ncc(-c3ccc4c(=O)[nH]nc(CN)c4c3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028278/BDB028278.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028278/BDB028278.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028278/BDB028278.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028278/BDB028278.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028278/BDB028278.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578920 IC50 2790 nM Low DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578920 IC50 291 nM Moderate DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578920 IC50 2790 nM Low DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578920 IC50 291 nM Moderate DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578920 IC50 16 nM High DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578920 IC50 16 nM High DOI: 10.7270/Q23F4SWQ 1