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BDBM578997

E3L028351
Internal ID: BDB028351
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028351/BDB028351.sdf
Basic Properties
Compound ID
E3L028351
Internal ID
BDB028351
Molecular formula
C22H20N6O
Molecular weight
384.443000
Exact mass
384.169859
XLogP
2.8834
TPSA
113.3800
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 549.00000000 nM
2 activity record(s) imported
InChIKey
JSTARMSLOBXCAC-UHFFFAOYSA-N
SMILES
CCc1cccc(-c2c(-c3ccc4c(=O)[nH]nc(CN)c4c3)cnn2C)c1C#N
Aliases
BDBM578997 (preferred) 2-[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-6-ethylbenzonitrile (source_name) BDBM578997 (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:BDBM578997 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM578997 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156151719 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cccc(-c2c(-c3ccc4c(=O)[nH]nc(CN)c4c3)cnn2C)c1C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028351/BDB028351.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028351/BDB028351.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028351/BDB028351.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028351/BDB028351.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028351/BDB028351.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578997 IC50 549 nM Moderate DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578997 IC50 549 nM Moderate DOI: 10.7270/Q2V128N9 1