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BDBM50244556

E3L049597

Internal ID: BDB049597

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB049597/BDB049597.sdf

Basic Properties

Compound ID

E3L049597

Internal ID

BDB049597

Molecular formula

C27H21ClF3NO5

Molecular weight

531.914000

Exact mass

531.106035

XLogP

6.6329

TPSA

77.7600

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

37 / 4

Activity summary

IC50 unknown 1.00000000 nM
6 activity record(s) imported

InChIKey

DHUATBAZHILHIC-INIZCTEOSA-N

SMILES

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

Aliases

BDBM50244556 (preferred) (S)-2-(3-((3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)-1H-indol-1-yl)methyl)phenoxy)propanoic acid (source_name) BDBM50244556 (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:BDBM50244556	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50244556	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50244556	Open	-	10.1016/j.bmcl.2008.07.103; 10.1021/jm900367w PMID: 18701276; 19530681
PubChem	CID44190592	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)C(=O)O)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049597/BDB049597.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049597/BDB049597.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049597/BDB049597.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049597/BDB049597.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049597/BDB049597.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50244556	IC50	>15000 nM	Low	DOI: 10.1021/jm900367w PMID: 19530681	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50244556	EC50	4890 nM	Low	DOI: 10.1021/jm900367w PMID: 19530681	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50244556	IC50	1 nM	Very high	DOI: 10.1021/jm900367w PMID: 19530681	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50244556	IC50	1 nM	Very high	DOI: 10.1016/j.bmcl.2008.07.103 PMID: 18701276	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50244556	EC50	1 nM	Very high	DOI: 10.1016/j.bmcl.2008.07.103 PMID: 18701276	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50244556	EC50	1 nM	Very high	DOI: 10.1021/jm900367w PMID: 19530681	1