< Back to small molecule database

BDBM578993

E3L028347
Internal ID: BDB028347
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028347/BDB028347.sdf
Basic Properties
Compound ID
E3L028347
Internal ID
BDB028347
Molecular formula
C23H17N5O2
Molecular weight
395.422000
Exact mass
395.138225
XLogP
3.7843
TPSA
106.7800
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 177.00000000 nM
2 activity record(s) imported
InChIKey
ZKMREJZMMOKXBD-UHFFFAOYSA-N
SMILES
NCc1n[nH]c(=O)c2ccc(-c3cncc(Oc4cccc5cccnc45)c3)cc12
Aliases
BDBM578993 (preferred) 4-(aminomethyl)-6-(5-quinolin-8-yloxy-3-pyridinyl)-2H-phthalazin-1-one (source_name) BDBM578993 (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:BDBM578993 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM578993 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156151672 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCc1n[nH]c(=O)c2ccc(-c3cncc(Oc4cccc5cccnc45)c3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028347/BDB028347.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028347/BDB028347.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028347/BDB028347.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028347/BDB028347.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028347/BDB028347.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578993 IC50 177 nM Moderate DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578993 IC50 177 nM Moderate DOI: 10.7270/Q2V128N9 1