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BDBM50273474

E3L050662
Internal ID: BDB050662
Activity data available Local docking-ready structure
Dock with O75151 Dock with P29375 Dock with Q6ZMT4
Structure
/e3_file/ligand_db/generated/BDB050662/BDB050662.sdf
Basic Properties
Compound ID
E3L050662
Internal ID
BDB050662
Molecular formula
C27H36NO5+
Molecular weight
454.587000
Exact mass
454.258800
XLogP
5.4987
TPSA
57.9000
HBA / HBD
5 / 0
Rotatable bonds
12
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 76000.00000000 nM
3 activity record(s) imported
InChIKey
QALQUZHMZUYBKH-UHFFFAOYSA-N
SMILES
CCCCc1oc2ccccc2c1C(=O)c1cc(OC)c(OCCC[N+](C)(C)C)c(OC)c1
Aliases
BDBM50273474 (preferred) 3-[4-(2-Butyl-1-benzofuran-3-carbonyl)-2,6-dimethoxyphenoxy]propyl-trimethylazanium (source_name) BDBM50273474 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O75151 PHF2;CENP-35;KIAA0662
Lysine-specific demethylase PHF2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50273474 medium
; target=Lysine-specific demethylase PHF2
P29375 KDM5A;JARID1A;RBBP2;RBP2
Lysine-specific demethylase 5A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50273474 medium
; target=Lysine-specific demethylase 5A
Q6ZMT4 KDM7A;JHDM1D;KDM7;KIAA1718
Lysine-specific demethylase 7A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50273474 medium
; target=Lysine-specific demethylase 7A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50273474 Open - 10.1016/j.bmc.2018.03.030 PMID: 29764755
PubChem CID145946815 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCc1oc2ccccc2c1C(=O)c1cc(OC)c(OCCC[N+](C)(C)C)c(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050662/BDB050662.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050662/BDB050662.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050662/BDB050662.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050662/BDB050662.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050662/BDB050662.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50273474 IC50 223000 nM Low DOI: 10.1016/j.bmc.2018.03.030
PMID: 29764755 		1
Lysine-specific demethylase 7A
Q6ZMT4
E3 ligase component 		BindingDB:BDBM50273474 IC50 76000 nM Low DOI: 10.1016/j.bmc.2018.03.030
PMID: 29764755 		1
Lysine-specific demethylase PHF2
O75151
E3 ligase component 		BindingDB:BDBM50273474 IC50 228000 nM Low DOI: 10.1016/j.bmc.2018.03.030
PMID: 29764755 		1