E3Docker 2.0

BDBM34017

E3L001828

Internal ID: BDB001828

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB001828/BDB001828.sdf

Basic Properties

Compound ID

E3L001828

Internal ID

BDB001828

Molecular formula

C25H24N2O4

Molecular weight

416.477000

Exact mass

416.173607

XLogP

4.9414

TPSA

77.4900

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

31 / 4

Activity summary

EC50 unknown 4.70000000 nM
12 activity record(s) imported

InChIKey

OCWDFPOKWYMLGH-QHCPKHFHSA-N

SMILES

Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1

Aliases

BDBM34017 (preferred) (S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-pyrrol-1-yl-propionic acid (source_name) BDBM34017 (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:BDBM34017	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM34017	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM34017	Open	-	10.1016/s0960-894x(01)00649-7; 10.1016/j.bmc.2008.03.043; 10.1007/s00044-011-9818-7; 10.1021/jm901108b PMID: 11720854; 18394907; 19827831
PubChem	CID9866595	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001828/BDB001828.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001828/BDB001828.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001828/BDB001828.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001828/BDB001828.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001828/BDB001828.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM34017	IC50	697 nM	Moderate	DOI: 10.1021/jm901108b PMID: 19827831	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM34017	EC50	3631 nM	Low	DOI: 10.1007/s00044-011-9818-7	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM34017	EC50	1300 nM	Low	DOI: 10.1016/s0960-894x(01)00649-7 PMID: 11720854	2 source records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM34017	Ki	2600 nM	Low	DOI: 10.1016/s0960-894x(01)00649-7 PMID: 11720854	2 source records
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM34017	IC50	29 nM	High	DOI: 10.1016/j.bmc.2008.03.043 PMID: 18394907	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM34017	EC50	4.7 nM	Very high	DOI: 10.1007/s00044-011-9818-7	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM34017	EC50	20 nM	High	DOI: 10.1016/s0960-894x(01)00649-7 PMID: 11720854	2 source records
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM34017	Ki	51 nM	High	DOI: 10.1016/s0960-894x(01)00649-7 PMID: 11720854	2 source records