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BDBM50609286

E3L063029
Internal ID: BDB063029
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB063029/BDB063029.sdf
Basic Properties
Compound ID
E3L063029
Internal ID
BDB063029
Molecular formula
C26H34I2NO3+
Molecular weight
662.370000
Exact mass
662.062266
XLogP
6.6787
TPSA
35.5300
HBA / HBD
3 / 0
Rotatable bonds
11
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 41000.00000000 nM
1 activity record(s) imported
InChIKey
UKQKJUSVAXXPCW-UHFFFAOYSA-N
SMILES
CCCCC1Oc2ccccc2C1C(=O)c1cc(I)c(OCCCC[N+](C)(C)C)c(I)c1
Aliases
BDBM50609286 (preferred) 4-[4-(2-Butyl-2,3-dihydro-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]butyl-trimethylazanium (source_name) BDBM50609286 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P29375 KDM5A;JARID1A;RBBP2;RBP2
Lysine-specific demethylase 5A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50609286 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50609286 Open - 10.7270/Q2N01BRW PMID: 34555614
PubChem CID171350915 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCC1Oc2ccccc2C1C(=O)c1cc(I)c(OCCCC[N+](C)(C)C)c(I)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063029/BDB063029.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063029/BDB063029.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063029/BDB063029.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063029/BDB063029.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063029/BDB063029.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50609286 IC50 41000 nM Low DOI: 10.7270/Q2N01BRW
PMID: 34555614 		1