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BDBM578839

E3L028197
Internal ID: BDB028197
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028197/BDB028197.sdf
Basic Properties
Compound ID
E3L028197
Internal ID
BDB028197
Molecular formula
C17H15N5O2
Molecular weight
321.340000
Exact mass
321.122575
XLogP
2.4544
TPSA
110.6900
HBA / HBD
6 / 2
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 1000.00000000 nM
4 activity record(s) imported
InChIKey
MOYHQCGBUPKQHR-UHFFFAOYSA-N
SMILES
Cc1nc2cncc(-c3ccc4c(=O)[nH]nc(C(C)N)c4c3)c2o1
Aliases
BDBM578839 (preferred) 4-(1-aminoethyl)-6-(2-methyl-[1,3]oxazolo[4,5-c]pyridin-7-yl)-2H-phthalazin-1-one (source_name) BDBM578839 (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:BDBM578839 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM578839 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156164768 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2cncc(-c3ccc4c(=O)[nH]nc(C(C)N)c4c3)c2o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028197/BDB028197.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028197/BDB028197.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028197/BDB028197.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028197/BDB028197.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028197/BDB028197.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578839 IC50 >100000 nM Low DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578839 IC50 >100000 nM Low DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578839 IC50 1000 nM Moderate DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578839 IC50 1000 nM Moderate DOI: 10.7270/Q2V128N9 1