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Di-N-desethylamiodarone

E3L000431
Internal ID: BDB000431
Activity data available Local docking-ready structure
Dock with P29375 Dock with Q9H160
Structure
/e3_file/ligand_db/generated/BDB000431/BDB000431.sdf
Basic Properties
Compound ID
E3L000431
Internal ID
BDB000431
Molecular formula
C21H21I2NO3
Molecular weight
589.211000
Exact mass
588.961090
XLogP
5.5531
TPSA
65.4600
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 26000.00000000 nM
5 activity record(s) imported
InChIKey
ZOCLVGHDXBVATF-UHFFFAOYSA-N
SMILES
CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN)c(I)c1
Aliases
BDBM18959 (preferred) Di-N-desethylamiodarone (source_name) BDBM18959 (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:BDBM18959 medium
; target=Lysine-specific demethylase 5A
Q9H160 ING2;ING1L
Inhibitor of growth protein 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM18959 medium
; target=Inhibitor of growth protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18959 Open - 10.1021/acs.jmedchem.5b01758; 10.7270/Q2W95F76; 10.7270/Q2N01BRW PMID: 26710088; 35838529; 34555614
PubChem CID125134 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN)c(I)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000431/BDB000431.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000431/BDB000431.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000431/BDB000431.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000431/BDB000431.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000431/BDB000431.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Inhibitor of growth protein 2
Q9H160
E3 ligase component 		BindingDB:BDBM18959 IC50 97000 nM Low DOI: 10.7270/Q2N01BRW
PMID: 34555614 		1
Inhibitor of growth protein 2
Q9H160
E3 ligase component 		BindingDB:BDBM18959 IC50 97000 nM Low DOI: 10.1021/acs.jmedchem.5b01758
PMID: 26710088 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM18959 IC50 26000 nM Low DOI: 10.1021/acs.jmedchem.5b01758
PMID: 26710088 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM18959 IC50 26000 nM Low DOI: 10.7270/Q2W95F76
PMID: 35838529 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM18959 IC50 26000 nM Low DOI: 10.7270/Q2N01BRW
PMID: 34555614 		1