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BDBM50609285

E3L063028
Internal ID: BDB063028
Activity data available Local docking-ready structure
Dock with P29375 Dock with Q9H160
Structure
/e3_file/ligand_db/generated/BDB063028/BDB063028.sdf
Basic Properties
Compound ID
E3L063028
Internal ID
BDB063028
Molecular formula
C25H32I2NO3+
Molecular weight
648.343000
Exact mass
648.046616
XLogP
6.2886
TPSA
35.5300
HBA / HBD
3 / 0
Rotatable bonds
10
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 30000.00000000 nM
2 activity record(s) imported
InChIKey
LQXRCKBTNAXXHU-UHFFFAOYSA-N
SMILES
CCCCC1Oc2ccccc2C1C(=O)c1cc(I)c(OCCC[N+](C)(C)C)c(I)c1
Aliases
BDBM50609285 (preferred) 3-[4-(2-Butyl-2,3-dihydro-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]propyl-trimethylazanium (source_name) BDBM50609285 (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:BDBM50609285 medium
; target=Lysine-specific demethylase 5A
Q9H160 ING2;ING1L
Inhibitor of growth protein 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50609285 medium
; target=Inhibitor of growth protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50609285 Open - 10.7270/Q2N01BRW PMID: 34555614
PubChem CID171347710 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCC1Oc2ccccc2C1C(=O)c1cc(I)c(OCCC[N+](C)(C)C)c(I)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063028/BDB063028.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063028/BDB063028.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063028/BDB063028.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063028/BDB063028.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063028/BDB063028.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Inhibitor of growth protein 2
Q9H160
E3 ligase component 		BindingDB:BDBM50609285 IC50 105000 nM Low DOI: 10.7270/Q2N01BRW
PMID: 34555614 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50609285 IC50 30000 nM Low DOI: 10.7270/Q2N01BRW
PMID: 34555614 		1