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BDBM33283

E3L001718
Internal ID: BDB001718
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB001718/BDB001718.sdf
Basic Properties
Compound ID
E3L001718
Internal ID
BDB001718
Molecular formula
C28H29NO5
Molecular weight
459.542000
Exact mass
459.204573
XLogP
6.3124
TPSA
81.7900
HBA / HBD
5 / 1
Rotatable bonds
12
Heavy atoms / rings
34 / 4
Activity summary
Ki unknown 3.10000000 nM
6 activity record(s) imported
InChIKey
SUBJAJAOVHMPAV-UHFFFAOYSA-N
SMILES
CCCc1c(OCCCCOc2cccc(CC(=O)O)c2)ccc2c(-c3ccccc3)noc12
Aliases
BDBM33283 (preferred) (3-{4-[(3-Phenyl-7-propyl-1,2-benzisoxazol-6-yl)oxy]butoxy}phenyl)acetic acid (source_name) BDBM33283 (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:BDBM33283 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM33283 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33283 Open - 10.1016/s0960-894x(02)01029-6; 10.1016/j.bmcl.2014.11.052 PMID: 12617924; 25491112
PubChem CID11753952 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1c(OCCCCOc2cccc(CC(=O)O)c2)ccc2c(-c3ccccc3)noc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001718/BDB001718.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001718/BDB001718.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001718/BDB001718.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001718/BDB001718.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001718/BDB001718.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM33283 EC50 5 nM Very high DOI: 10.1016/j.bmcl.2014.11.052
PMID: 25491112 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM33283 EC50 5 nM Very high DOI: 10.1016/s0960-894x(02)01029-6
PMID: 12617924 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM33283 Ki 7.2 nM Very high DOI: 10.1016/s0960-894x(02)01029-6
PMID: 12617924 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM33283 EC50 6 nM Very high DOI: 10.1016/j.bmcl.2014.11.052
PMID: 25491112 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM33283 EC50 6 nM Very high DOI: 10.1016/s0960-894x(02)01029-6
PMID: 12617924 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM33283 Ki 3.1 nM Very high DOI: 10.1016/s0960-894x(02)01029-6
PMID: 12617924 		1