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BDBM515320

E3L021406
Internal ID: BDB021406
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB021406/BDB021406.sdf
Basic Properties
Compound ID
E3L021406
Internal ID
BDB021406
Molecular formula
C31H39N3O4
Molecular weight
517.670000
Exact mass
517.294057
XLogP
3.2774
TPSA
82.1100
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 11.00000000 nM
2 activity record(s) imported
InChIKey
LVIBWWLMMYXMBV-RTOJZCGHSA-N
SMILES
CO[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)c1ccc2c(c1)C(C)(C)CN(C[C@H](O)[C@@H]1Cc3ccccc3CN1)C2=O
Aliases
BDBM515320 (preferred) BDBM515320 (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:BDBM515320 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM515320 Open - 10.7270/Q26D5X5X
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)c1ccc2c(c1)C(C)(C)CN(C[C@H](O)[C@@H]1Cc3ccccc3CN1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021406/BDB021406.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021406/BDB021406.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021406/BDB021406.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021406/BDB021406.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021406/BDB021406.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM515320 IC50 7499 nM Low DOI: 10.7270/Q26D5X5X 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM515320 IC50 11 nM High DOI: 10.7270/Q26D5X5X 1