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BDBM50293847

E3L051224

Internal ID: BDB051224

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB051224/BDB051224.sdf

Basic Properties

Compound ID

E3L051224

Internal ID

BDB051224

Molecular formula

C29H25ClF3NO5

Molecular weight

559.968000

Exact mass

559.137335

XLogP

7.2690

TPSA

77.7600

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

39 / 4

Activity summary

EC50 unknown 2.00000000 nM
8 activity record(s) imported

InChIKey

GDSCCLCHSVBGDJ-HHHXNRCGSA-N

SMILES

Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1cccc(O[C@@H](C(=O)O)C(C)C)c1

Aliases

BDBM50293847 (preferred) (2R)-2-{3-[[3-(4-Chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)-1H-indol-1-yl]methyl]phenoxy}isobutyric Acid (source_name) BDBM50293847 (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:BDBM50293847	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50293847	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50293847	Open	-	10.1021/jm900367w; 10.1021/jm201061j PMID: 19530681; 22070604
PubChem	CID44190861	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1cccc(O[C@@H](C(=O)O)C(C)C)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051224/BDB051224.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051224/BDB051224.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051224/BDB051224.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051224/BDB051224.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051224/BDB051224.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50293847	IC50	491 nM	Moderate	DOI: 10.1021/jm900367w PMID: 19530681	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50293847	EC50	2 nM	Very high	DOI: 10.1021/jm900367w PMID: 19530681	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50293847	IC50	10 nM	Very high	DOI: 10.1021/jm900367w PMID: 19530681	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50293847	EC50	5 nM	Very high	DOI: 10.1021/jm201061j PMID: 22070604	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50293847	EC50	9 nM	Very high	DOI: 10.1021/jm201061j PMID: 22070604	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50293847	EC50	7 nM	Very high	DOI: 10.1021/jm201061j PMID: 22070604	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50293847	EC50	6 nM	Very high	DOI: 10.1021/jm201061j PMID: 22070604	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50293847	EC50	2 nM	Very high	DOI: 10.1021/jm900367w PMID: 19530681	1