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8-Hydroxy-8-(2-pentoxyquinolin-3-yl)oct-5-ynoic acid

E3L047383
Internal ID: BDB047383
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047383/BDB047383.sdf
Basic Properties
Compound ID
E3L047383
Internal ID
BDB047383
Molecular formula
C22H27NO4
Molecular weight
369.461000
Exact mass
369.194008
XLogP
4.4856
TPSA
79.6500
HBA / HBD
4 / 2
Rotatable bonds
10
Heavy atoms / rings
27 / 2
Activity summary
EC50 unknown 114.00000000 nM
3 activity record(s) imported
InChIKey
XYAOXOLKBMMGPK-UHFFFAOYSA-N
SMILES
CCCCCOc1nc2ccccc2cc1C(O)CC#CCCCC(=O)O
Aliases
BDBM50172802 (preferred) 8-Hydroxy-8-(2-pentoxyquinolin-3-yl)oct-5-ynoic acid (source_name) BDBM50172802 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50172802 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50172802 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50172802 Open - 10.3109/14756360903468171; 10.1016/j.bmcl.2005.07.049 PMID: 20518620; 16137885
PubChem CID11523985 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCOc1nc2ccccc2cc1C(O)CC#CCCCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047383/BDB047383.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047383/BDB047383.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047383/BDB047383.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047383/BDB047383.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047383/BDB047383.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50172802 EC50 114 nM Moderate DOI: 10.1016/j.bmcl.2005.07.049
PMID: 16137885 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50172802 Ki 947 nM Moderate DOI: 10.1016/j.bmcl.2005.07.049
PMID: 16137885 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50172802 Ki 947 nM Moderate DOI: 10.3109/14756360903468171
PMID: 20518620 		1