< Back to small molecule database

BDBM578995

E3L028349
Internal ID: BDB028349
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028349/BDB028349.sdf
Basic Properties
Compound ID
E3L028349
Internal ID
BDB028349
Molecular formula
C24H20N6O
Molecular weight
408.465000
Exact mass
408.169859
XLogP
3.7599
TPSA
100.7900
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 3820.00000000 nM
2 activity record(s) imported
InChIKey
WLXDNVWFLBUMKY-UHFFFAOYSA-N
SMILES
CN(c1cncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1)c1cccc2cccnc12
Aliases
BDBM578995 (preferred) 4-(aminomethyl)-6-[5-[methyl(quinolin-8-yl)amino]-3-pyridinyl]-2H-phthalazin-1-one (source_name) BDBM578995 (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:BDBM578995 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM578995 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156151692 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(c1cncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1)c1cccc2cccnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028349/BDB028349.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028349/BDB028349.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028349/BDB028349.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028349/BDB028349.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028349/BDB028349.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578995 IC50 3820 nM Low DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578995 IC50 3820 nM Low DOI: 10.7270/Q23F4SWQ 1