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BDBM578891

E3L028249
Internal ID: BDB028249
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028249/BDB028249.sdf
Basic Properties
Compound ID
E3L028249
Internal ID
BDB028249
Molecular formula
C22H19ClN4O2
Molecular weight
406.873000
Exact mass
406.119654
XLogP
4.5063
TPSA
93.8900
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 1.30000000 nM
4 activity record(s) imported
InChIKey
FDGJEHIDEQYOOR-UHFFFAOYSA-N
SMILES
Cc1ccc(Oc2cncc(-c3ccc4c(=O)[nH]nc(CN)c4c3)c2)c(C)c1Cl
Aliases
BDBM578891 (preferred) 4-(aminomethyl)-6-[5-(3-chloro-2,4-dimethylphenoxy)-3-pyridinyl]-2H-phthalazin-1-one (source_name) BDBM578891 (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:BDBM578891 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM578891 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156151727 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(Oc2cncc(-c3ccc4c(=O)[nH]nc(CN)c4c3)c2)c(C)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028249/BDB028249.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028249/BDB028249.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028249/BDB028249.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028249/BDB028249.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028249/BDB028249.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578891 IC50 31 nM High DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578891 IC50 1.3 nM Very high DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578891 IC50 31 nM High DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578891 IC50 1.3 nM Very high DOI: 10.7270/Q23F4SWQ 1