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GW-7845

E3L045529

Internal ID: BDB045529

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB045529/BDB045529.sdf

Basic Properties

Compound ID

E3L045529

Internal ID

BDB045529

Molecular formula

C29H28N2O6

Molecular weight

500.551000

Exact mass

500.194737

XLogP

5.1659

TPSA

110.8900

HBA / HBD

7 / 2

Rotatable bonds

Heavy atoms / rings

37 / 4

Activity summary

EC50 unknown 0.61659500 nM
13 activity record(s) imported

InChIKey

KEGOAFNIGUBYHZ-SANMLTNESA-N

SMILES

COC(=O)c1ccccc1N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O

Aliases

BDBM50085046 (preferred) GW-7845 (source_name) BDBM50085046 (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:BDBM50085046	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50085046	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50085046	Open	-	10.1016/s0960-894x(01)00649-7; 10.1021/jm980414r; 10.1016/j.bmcl.2007.04.111; 10.1021/jm990554g; 10.1007/s00044-011-9818-7 PMID: 11720854; 9836622; 17533125; 10691680
PubChem	CID9870584	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COC(=O)c1ccccc1N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045529/BDB045529.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045529/BDB045529.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045529/BDB045529.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045529/BDB045529.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045529/BDB045529.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50085046	EC50	3500 nM	Low	DOI: 10.1016/s0960-894x(01)00649-7 PMID: 11720854	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50085046	EC50	3500 nM	Low	DOI: 10.1021/jm990554g PMID: 10691680	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50085046	EC50	3467 nM	Low	DOI: 10.1007/s00044-011-9818-7	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50085046	Ki	1100 nM	Low	DOI: 10.1016/s0960-894x(01)00649-7 PMID: 11720854	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085046	IC50	<10000 nM	Uncertain	DOI: 10.1016/j.bmcl.2007.04.111 PMID: 17533125	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085046	EC50	0.707946 nM	Very high	DOI: 10.1007/s00044-011-9818-7	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085046	EC50	0.63 nM	Very high	DOI: 10.1016/j.bmcl.2007.04.111 PMID: 17533125	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085046	EC50	0.707946 nM	Very high	DOI: 10.1021/jm980414r PMID: 9836622	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085046	EC50	0.616595 nM	Very high	DOI: 10.1021/jm980414r PMID: 9836622	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085046	EC50	0.71 nM	Very high	DOI: 10.1021/jm990554g PMID: 10691680	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085046	EC50	0.71 nM	Very high	DOI: 10.1016/s0960-894x(01)00649-7 PMID: 11720854	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085046	Ki	3.7 nM	Very high	DOI: 10.1021/jm980414r PMID: 9836622	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085046	Ki	3.7 nM	Very high	DOI: 10.1016/s0960-894x(01)00649-7 PMID: 11720854	1