E3Docker 2.0

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GW 1929

E3L045531

Internal ID: BDB045531

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB045531/BDB045531.sdf

Basic Properties

Compound ID

E3L045531

Internal ID

BDB045531

Molecular formula

C30H29N3O4

Molecular weight

495.579000

Exact mass

495.215806

XLogP

4.9356

TPSA

91.7600

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

37 / 4

Activity summary

Ki unknown 0.04970000 nM
27 activity record(s) imported

InChIKey

QTQMRBZOBKYXCG-MHZLTWQESA-N

SMILES

CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccn1

Aliases

BDBM50085048 (preferred) GW 1929 (source_name) BDBM50085048 (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:BDBM50085048	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50085048	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50085048	Open	-	10.1021/jm9804127; 10.1021/acs.jmedchem.7b00805; 10.1016/j.ejmech.2007.03.004; 10.1016/j.bmc.2019.05.028; 10.7270/Q29G5RSJ; 10.7270/Q24F1VRX; 10.7270/Q2G44VDK; 10.7270/Q2930ZFV; 10.1021/jm990554g; 10.1016/j.bmcl.2009.12.107; 10.1021/jm300068n; 10.1016/j.bmc.2019.115226; 10.1021/acs.jmedchem.0c00654; 10.1021/acs.jmedchem.6b01126; 10.1021/acs.jmedchem.0c01874 PMID: 9836620; 28799755; 17482722; 31128991; 34922307; 35859875; 36475432; 37077388; 10691680; 20079636; 22582973; 31806266; 32886507; 27652492; 33325691
PubChem	CID6518171	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccn1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045531/BDB045531.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045531/BDB045531.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045531/BDB045531.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045531/BDB045531.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045531/BDB045531.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50085048	EC50	55300 nM	Low	DOI: 10.1021/jm300068n PMID: 22582973	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50085048	Ki	<5500 nM	Uncertain	DOI: 10.1021/jm9804127 PMID: 9836620	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085048	EC50	26 nM	High	DOI: 10.1021/jm300068n PMID: 22582973	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085048	EC50	100 nM	High	DOI: 10.7270/Q2930ZFV PMID: 37077388	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085048	EC50	40 nM	High	DOI: 10.7270/Q29G5RSJ PMID: 34922307	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085048	EC50	12 nM	High	DOI: 10.1021/acs.jmedchem.6b01126 PMID: 27652492	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085048	EC50	50 nM	High	DOI: 10.7270/Q2G44VDK PMID: 36475432	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085048	EC50	130 nM	Moderate	DOI: 10.1016/j.bmc.2019.115226 PMID: 31806266	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085048	EC50	18 nM	High	DOI: 10.1021/jm9804127 PMID: 9836620	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085048	EC50	6 nM	Very high	DOI: 10.1016/j.bmcl.2009.12.107 PMID: 20079636	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085048	EC50	3.7 nM	Very high	DOI: 10.1021/jm300068n PMID: 22582973	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085048	EC50	5 nM	Very high	DOI: 10.7270/Q29G5RSJ PMID: 34922307	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085048	EC50	389 nM	Moderate	DOI: 10.1021/jm9804127 PMID: 9836620	2 source records
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085048	EC50	1.5 nM	Very high	DOI: 10.1021/acs.jmedchem.0c00654 PMID: 32886507	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085048	EC50	110 nM	Moderate	DOI: 10.1016/j.bmc.2019.115226 PMID: 31806266	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085048	EC50	17 nM	High	DOI: 10.1021/acs.jmedchem.0c01874 PMID: 33325691	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085048	EC50	6.2 nM	Very high	DOI: 10.1021/jm990554g PMID: 10691680	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085048	Ki	2 nM	Very high	DOI: 10.7270/Q2G44VDK PMID: 36475432	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085048	Ki	8840 nM	Low	DOI: 10.1021/jm9804127 PMID: 9836620	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085048	Ki	113000000 nM	Low	DOI: 10.1016/j.ejmech.2007.03.004 PMID: 17482722	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085048	Ki	1 nM	Very high	DOI: 10.7270/Q2930ZFV PMID: 37077388	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085048	Ki	0.43 nM	Very high	DOI: 10.1016/j.bmc.2019.05.028 PMID: 31128991	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085048	Ki	104 nM	Moderate	DOI: 10.1021/jm9804127 PMID: 9836620	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085048	Ki	70 nM	High	DOI: 10.7270/Q24F1VRX PMID: 35859875	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085048	Ki	0.0497 nM	Very high	DOI: 10.1021/acs.jmedchem.7b00805 PMID: 28799755	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085048	Ki	1 nM	Very high	DOI: 10.7270/Q29G5RSJ PMID: 34922307	1