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BDBM50148090

E3L046690

Internal ID: BDB046690

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB046690/BDB046690.sdf

Basic Properties

Compound ID

E3L046690

Internal ID

BDB046690

Molecular formula

C27H26ClFO6

Molecular weight

500.950000

Exact mass

500.140194

XLogP

6.6777

TPSA

74.2200

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

35 / 4

Activity summary

EC50 unknown 20.00000000 nM
10 activity record(s) imported

InChIKey

OKUQEVHPQXKPCP-HHHXNRCGSA-N

SMILES

CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccc(F)cc4)cc3Cl)cc2O1

Aliases

BDBM50148090 (preferred) (2R)-7-(3-(2-Chloro-4-(4-fluorophenoxy)phenoxy)propoxy)-2-ethylchromane-2-carboxylic acid (source_name) BDBM50148090 (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:BDBM50148090	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50148090	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50148090	Open	-	10.1021/jm030621d; 10.1016/j.bmcl.2005.05.028 PMID: 15163205; 15950464
PubChem	CID10207241	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccc(F)cc4)cc3Cl)cc2O1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046690/BDB046690.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046690/BDB046690.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046690/BDB046690.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046690/BDB046690.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046690/BDB046690.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50148090	IC50	60 nM	High	DOI: 10.1016/j.bmcl.2005.05.028 PMID: 15950464	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50148090	IC50	60 nM	High	DOI: 10.1021/jm030621d PMID: 15163205	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50148090	EC50	40 nM	High	DOI: 10.1016/j.bmcl.2005.05.028 PMID: 15950464	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50148090	EC50	20 nM	High	DOI: 10.1021/jm030621d PMID: 15163205	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50148090	EC50	40 nM	High	DOI: 10.1021/jm030621d PMID: 15163205	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50148090	IC50	260 nM	Moderate	DOI: 10.1016/j.bmcl.2005.05.028 PMID: 15950464	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50148090	IC50	260 nM	Moderate	DOI: 10.1021/jm030621d PMID: 15163205	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50148090	EC50	170 nM	Moderate	DOI: 10.1021/jm030621d PMID: 15163205	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50148090	EC50	200 nM	Moderate	DOI: 10.1021/jm030621d PMID: 15163205	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50148090	EC50	170 nM	Moderate	DOI: 10.1016/j.bmcl.2005.05.028 PMID: 15950464	1