E3Docker 2.0

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LT175

E3L001241

Internal ID: BDB001241

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB001241/BDB001241.sdf

Basic Properties

Compound ID

E3L001241

Internal ID

BDB001241

Molecular formula

C21H18O3

Molecular weight

318.372000

Exact mass

318.125594

XLogP

4.4283

TPSA

46.5300

HBA / HBD

2 / 1

Rotatable bonds

Heavy atoms / rings

24 / 3

Activity summary

EC50 unknown 190.00000000 nM
12 activity record(s) imported

InChIKey

TZTPJJNNACUQQR-FQEVSTJZSA-N

SMILES

O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccccc2)cc1

Aliases

BDBM28759 (preferred) LT175 (source_name) BDBM28759 (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:BDBM28759	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM28759	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM28759	Open	-	10.1016/j.ejmech.2014.11.044; 10.1021/jm0502844; 10.1021/jm900941b; 10.1021/jm301018z; 10.1021/acs.jmedchem.8b00835; 10.1016/j.ejmech.2013.02.015 PMID: 25497132; 16107150; 19775169; 23171045; 30199253; 23502212
PubChem	CID11483970	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccccc2)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001241/BDB001241.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001241/BDB001241.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001241/BDB001241.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001241/BDB001241.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001241/BDB001241.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28759	EC50	500 nM	Moderate	DOI: 10.1021/jm0502844 PMID: 16107150	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28759	EC50	190 nM	Moderate	DOI: 10.1021/acs.jmedchem.8b00835 PMID: 30199253	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28759	EC50	191 nM	Moderate	DOI: 10.1016/j.ejmech.2013.02.015 PMID: 23502212	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28759	EC50	190 nM	Moderate	DOI: 10.1021/jm301018z PMID: 23171045	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28759	EC50	190 nM	Moderate	DOI: 10.1021/jm900941b PMID: 19775169	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28759	EC50	220 nM	Moderate	DOI: 10.1016/j.ejmech.2014.11.044 PMID: 25497132	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28759	EC50	550 nM	Moderate	DOI: 10.1021/jm301018z PMID: 23171045	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28759	EC50	480 nM	Moderate	DOI: 10.1016/j.ejmech.2014.11.044 PMID: 25497132	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28759	EC50	550 nM	Moderate	DOI: 10.1021/acs.jmedchem.8b00835 PMID: 30199253	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28759	EC50	500 nM	Moderate	DOI: 10.1021/jm0502844 PMID: 16107150	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28759	EC50	562 nM	Moderate	DOI: 10.1016/j.ejmech.2013.02.015 PMID: 23502212	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28759	EC50	560 nM	Moderate	DOI: 10.1021/jm900941b PMID: 19775169	1