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Octyl 8-hydroxyquinoline-5-carboxylate

E3L047099
Internal ID: BDB047099
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB047099/BDB047099.sdf
Basic Properties
Compound ID
E3L047099
Internal ID
BDB047099
Molecular formula
C18H23NO3
Molecular weight
301.386000
Exact mass
301.167794
XLogP
4.4577
TPSA
59.4200
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
22 / 2
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
YKHNNZLMYRHIDM-UHFFFAOYSA-N
SMILES
CCCCCCCCOC(=O)c1ccc(O)c2ncccc12
Aliases
BDBM50158888 (preferred) Octyl 8-hydroxyquinoline-5-carboxylate (source_name) BDBM50158888 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P41229 KDM5C;DXS1272E;JARID1C;SMCX;XE169
Lysine-specific demethylase 5C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50158888 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50158888 Open - 10.1021/acs.jmedchem.5b01758 PMID: 26710088
PubChem CID125377518 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCCOC(=O)c1ccc(O)c2ncccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047099/BDB047099.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047099/BDB047099.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047099/BDB047099.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047099/BDB047099.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047099/BDB047099.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50158888 IC50 >100000 nM Low DOI: 10.1021/acs.jmedchem.5b01758
PMID: 26710088 		1