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BDBM50270479

E3L050535
Internal ID: BDB050535
Activity data available Local docking-ready structure
Dock with O75151 Dock with P29375 Dock with Q6ZMT4
Structure
/e3_file/ligand_db/generated/BDB050535/BDB050535.sdf
Basic Properties
Compound ID
E3L050535
Internal ID
BDB050535
Molecular formula
C25H32NO3+
Molecular weight
394.535000
Exact mass
394.237670
XLogP
5.4815
TPSA
39.4400
HBA / HBD
3 / 0
Rotatable bonds
10
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 102000.00000000 nM
3 activity record(s) imported
InChIKey
MUZHQXLLSAFYCM-UHFFFAOYSA-N
SMILES
CCCCc1oc2ccccc2c1C(=O)c1ccccc1OCCC[N+](C)(C)C
Aliases
BDBM50270479 (preferred) 3-[2-(2-Butyl-1-benzofuran-3-carbonyl)phenoxy]propyl-trimethylazanium (source_name) BDBM50270479 (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:BDBM50270479 medium
; target=Lysine-specific demethylase PHF2
P29375 KDM5A;JARID1A;RBBP2;RBP2
Lysine-specific demethylase 5A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50270479 medium
; target=Lysine-specific demethylase 5A
Q6ZMT4 KDM7A;JHDM1D;KDM7;KIAA1718
Lysine-specific demethylase 7A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50270479 medium
; target=Lysine-specific demethylase 7A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50270479 Open - 10.1016/j.bmc.2018.03.030 PMID: 29764755
PubChem CID145947236 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCc1oc2ccccc2c1C(=O)c1ccccc1OCCC[N+](C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050535/BDB050535.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050535/BDB050535.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050535/BDB050535.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050535/BDB050535.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050535/BDB050535.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50270479 IC50 1146000 nM Low DOI: 10.1016/j.bmc.2018.03.030
PMID: 29764755 		1
Lysine-specific demethylase 7A
Q6ZMT4
E3 ligase component 		BindingDB:BDBM50270479 IC50 102000 nM Low DOI: 10.1016/j.bmc.2018.03.030
PMID: 29764755 		1
Lysine-specific demethylase PHF2
O75151
E3 ligase component 		BindingDB:BDBM50270479 IC50 1294000 nM Low DOI: 10.1016/j.bmc.2018.03.030
PMID: 29764755 		1