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BDBM578945

E3L028303
Internal ID: BDB028303
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028303/BDB028303.sdf
Basic Properties
Compound ID
E3L028303
Internal ID
BDB028303
Molecular formula
C21H19N5O
Molecular weight
357.417000
Exact mass
357.158960
XLogP
3.2117
TPSA
87.9000
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 4.00000000 nM
6 activity record(s) imported
InChIKey
AQWKQJABXUSLNB-UHFFFAOYSA-N
SMILES
CN(c1ccccc1)c1cncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1
Aliases
BDBM578945 (preferred) 4-(aminomethyl)-6-[5-(N-methylanilino)-3-pyridinyl]-2H-phthalazin-1-one (source_name) BDBM578945 (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:BDBM578945 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM578945 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156151808 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(c1ccccc1)c1cncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028303/BDB028303.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028303/BDB028303.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028303/BDB028303.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028303/BDB028303.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028303/BDB028303.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578945 IC50 393 nM Moderate DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578945 IC50 68 nM High DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578945 IC50 393 nM Moderate DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578945 IC50 4 nM Very high DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578945 IC50 4 nM Very high DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578945 IC50 68 nM High DOI: 10.7270/Q23F4SWQ 1