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BDBM579097

E3L028449
Internal ID: BDB028449
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028449/BDB028449.sdf
Basic Properties
Compound ID
E3L028449
Internal ID
BDB028449
Molecular formula
C28H24N4O3
Molecular weight
464.525000
Exact mass
464.184841
XLogP
4.8290
TPSA
96.0200
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
35 / 6
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
BWMQKHQUPRGOJN-UHFFFAOYSA-N
SMILES
O=C1c2ccccc2C(=O)N1Cc1n[nH]c(=O)c2ccc(-c3cncc(C4CCCCC4)c3)cc12
Aliases
BDBM579097 (preferred) 2-[[7-(5-cyclohexyl-3-pyridinyl)-4-oxo-3H-phthalazin-1-yl]methyl]isoindole-1,3-dione (source_name) BDBM579097 (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:BDBM579097 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM579097 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156151513 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2ccccc2C(=O)N1Cc1n[nH]c(=O)c2ccc(-c3cncc(C4CCCCC4)c3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028449/BDB028449.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028449/BDB028449.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028449/BDB028449.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028449/BDB028449.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028449/BDB028449.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579097 IC50 >10000 nM Low DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579097 IC50 >10000 nM Low DOI: 10.7270/Q2V128N9 1