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BDBM50293851

E3L051228

Internal ID: BDB051228

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB051228/BDB051228.sdf

Basic Properties

Compound ID

E3L051228

Internal ID

BDB051228

Molecular formula

C28H23ClF3NO5

Molecular weight

545.941000

Exact mass

545.121685

XLogP

7.0230

TPSA

77.7600

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

38 / 4

Activity summary

EC50 unknown 2.00000000 nM
4 activity record(s) imported

InChIKey

QTNLJMSTDKBAOB-XMMPIXPASA-N

SMILES

CC[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O

Aliases

BDBM50293851 (preferred) Butanoic acid,2-[3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)-1H-indol-1-yl]methyl]phenoxy]-,(2R)- (source_name) BDBM50293851 (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:BDBM50293851	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50293851	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50293851	Open	-	10.1021/jm900367w PMID: 19530681
PubChem	CID44190675	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051228/BDB051228.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051228/BDB051228.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051228/BDB051228.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051228/BDB051228.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051228/BDB051228.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50293851	IC50	2624 nM	Low	DOI: 10.1021/jm900367w PMID: 19530681	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50293851	EC50	230 nM	Moderate	DOI: 10.1021/jm900367w PMID: 19530681	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50293851	IC50	9 nM	Very high	DOI: 10.1021/jm900367w PMID: 19530681	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50293851	EC50	2 nM	Very high	DOI: 10.1021/jm900367w PMID: 19530681	1