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BDBM578893

E3L028251
Internal ID: BDB028251
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028251/BDB028251.sdf
Basic Properties
Compound ID
E3L028251
Internal ID
BDB028251
Molecular formula
C21H18N4O3
Molecular weight
374.400000
Exact mass
374.137890
XLogP
3.2447
TPSA
103.1200
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 1.10000000 nM
4 activity record(s) imported
InChIKey
MZESOICLUQKLAH-UHFFFAOYSA-N
SMILES
COc1ccc(Oc2cncc(-c3ccc4c(=O)[nH]nc(CN)c4c3)c2)cc1
Aliases
BDBM578893 (preferred) 4-(aminomethyl)-6-[5-(4-methoxyphenoxy)-3-pyridinyl]-2H-phthalazin-1-one (source_name) BDBM578893 (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:BDBM578893 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM578893 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156151183 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Oc2cncc(-c3ccc4c(=O)[nH]nc(CN)c4c3)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028251/BDB028251.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028251/BDB028251.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028251/BDB028251.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028251/BDB028251.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028251/BDB028251.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578893 IC50 1.1 nM Very high DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578893 IC50 96 nM High DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578893 IC50 96 nM High DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578893 IC50 1.1 nM Very high DOI: 10.7270/Q23F4SWQ 1