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BDBM579071

E3L028423
Internal ID: BDB028423
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028423/BDB028423.sdf
Basic Properties
Compound ID
E3L028423
Internal ID
BDB028423
Molecular formula
C23H22BN3O5
Molecular weight
431.257000
Exact mass
431.165251
XLogP
2.0185
TPSA
101.5900
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 138.00000000 nM
2 activity record(s) imported
InChIKey
RFBXKOWZFDEGTI-UHFFFAOYSA-N
SMILES
CC1(C)OB(c2ccc3c(=O)[nH]nc(CN4C(=O)c5ccccc5C4=O)c3c2)OC1(C)C
Aliases
BDBM579071 (preferred) 2-((4-Oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydrophthalazin-1-yl)methyl)isoindoline-1,3-dione (source_name) BDBM579071 (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:BDBM579071 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM579071 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156651110 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)OB(c2ccc3c(=O)[nH]nc(CN4C(=O)c5ccccc5C4=O)c3c2)OC1(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028423/BDB028423.sdf Generated from canonical SMILES; MOL2/PDBQT repaired by Open Babel fallback
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028423/BDB028423.mol2 Generated from canonical SMILES; repaired after batch conversion failure
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028423/BDB028423.pdbqt Generated from canonical SMILES; repaired after batch conversion failure
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028423/BDB028423.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028423/BDB028423.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579071 IC50 138 nM Moderate DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579071 IC50 138 nM Moderate DOI: 10.7270/Q23F4SWQ 1