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Astemizole

E3L000728
Internal ID: BDB000728
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB000728/BDB000728.sdf
Basic Properties
Compound ID
E3L000728
Internal ID
BDB000728
Molecular formula
C28H31FN4O
Molecular weight
458.581000
Exact mass
458.248190
XLogP
5.3513
TPSA
42.3200
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
34 / 5
Activity summary
Ki unknown 23010.00000000 nM
2 activity record(s) imported
InChIKey
GXDALQBWZGODGZ-UHFFFAOYSA-N
SMILES
COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
Aliases
BDBM24226 (preferred) Astemizole (source_name) BDBM24226 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O75530 EED
Polycomb protein EED		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM24226 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM24226 Open - 10.1021/jm501230c PMID: 25369470
PubChem CID2247 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000728/BDB000728.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000728/BDB000728.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000728/BDB000728.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000728/BDB000728.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000728/BDB000728.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM24226 IC50 93800 nM Low DOI: 10.1021/jm501230c
PMID: 25369470 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM24226 Ki 23010 nM Low DOI: 10.1021/jm501230c
PMID: 25369470 		1