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BDBM579091

E3L028443
Internal ID: BDB028443
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028443/BDB028443.sdf
Basic Properties
Compound ID
E3L028443
Internal ID
BDB028443
Molecular formula
C20H28BN3O5
Molecular weight
401.272000
Exact mass
401.212201
XLogP
2.2470
TPSA
102.5400
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 234.00000000 nM
2 activity record(s) imported
InChIKey
BCTQUSMZZJDYEI-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)NCc1n[nH]c(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12
Aliases
BDBM579091 (preferred) Tert-butyl ((4-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)-3,4-dihydrophthalazin-1-YL)methyl)carbamate (source_name) BDBM579091 (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:BDBM579091 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM579091 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156651183 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)NCc1n[nH]c(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028443/BDB028443.sdf Generated from canonical SMILES; MOL2/PDBQT repaired by Open Babel fallback
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028443/BDB028443.mol2 Generated from canonical SMILES; repaired after batch conversion failure
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028443/BDB028443.pdbqt Generated from canonical SMILES; repaired after batch conversion failure
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028443/BDB028443.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028443/BDB028443.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579091 IC50 234 nM Moderate DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579091 IC50 234 nM Moderate DOI: 10.7270/Q23F4SWQ 1