E3Docker 2.0

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Telmisartan

E3L044818

Internal ID: BDB044818

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB044818/BDB044818.sdf

Basic Properties

Compound ID

E3L044818

Internal ID

BDB044818

Molecular formula

C33H30N4O2

Molecular weight

514.629000

Exact mass

514.236876

XLogP

7.2644

TPSA

72.9400

HBA / HBD

3 / 1

Rotatable bonds

Heavy atoms / rings

39 / 6

Activity summary

EC50 unknown 700.00000000 nM
16 activity record(s) imported

InChIKey

RMMXLENWKUUMAY-UHFFFAOYSA-N

SMILES

CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1

Aliases

BDBM50043280 (preferred) Telmisartan (source_name) BDBM50043280 (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:BDBM50043280	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50043280	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50043280	Open	-	10.7270/Q2930ZFV; 10.1016/j.bmcl.2009.12.107; 10.1021/jm501155f; 10.1016/j.ejmech.2016.08.027; 10.1016/j.ejmech.2016.07.072; 10.1016/j.bmc.2010.06.102; 10.1021/jm200409s; 10.1016/j.ejmech.2016.11.051; 10.1016/j.bmcl.2012.11.088; 10.1016/j.ejmech.2019.04.030; 10.1016/j.ejmech.2019.111748; 10.1016/j.ejmech.2020.112258 PMID: 37077388; 20079636; 25734377; 27569195; 27560282; 20656494; 21557540; 27918994; 23265881; 31009912; 31648125; 32272420
PubChem	CID65999	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044818/BDB044818.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044818/BDB044818.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044818/BDB044818.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044818/BDB044818.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044818/BDB044818.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50043280	IC50	>10000 nM	Low	DOI: 10.1016/j.bmcl.2009.12.107 PMID: 20079636	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50043280	EC50	>10000 nM	Low	DOI: 10.1016/j.bmcl.2009.12.107 PMID: 20079636	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50043280	IC50	12200 nM	Low	DOI: 10.1016/j.bmcl.2009.12.107 PMID: 20079636	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50043280	EC50	3400 nM	Low	DOI: 10.1016/j.bmc.2010.06.102 PMID: 20656494	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50043280	EC50	4700 nM	Low	DOI: 10.1016/j.ejmech.2016.07.072 PMID: 27560282	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50043280	EC50	1520 nM	Low	DOI: 10.1016/j.bmcl.2012.11.088 PMID: 23265881	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50043280	EC50	4300 nM	Low	DOI: 10.1016/j.ejmech.2020.112258 PMID: 32272420	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50043280	EC50	4710 nM	Low	DOI: 10.1016/j.ejmech.2016.08.027 PMID: 27569195	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50043280	EC50	1520 nM	Low	DOI: 10.1021/jm200409s PMID: 21557540	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50043280	EC50	2020 nM	Low	DOI: 10.1016/j.ejmech.2019.04.030 PMID: 31009912	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50043280	EC50	2020 nM	Low	DOI: 10.1016/j.bmcl.2009.12.107 PMID: 20079636	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50043280	EC50	4970 nM	Low	DOI: 10.1016/j.ejmech.2016.11.051 PMID: 27918994	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50043280	EC50	700 nM	Moderate	DOI: 10.1016/j.ejmech.2016.07.072 PMID: 27560282	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50043280	EC50	4500 nM	Low	DOI: 10.1021/jm501155f PMID: 25734377	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50043280	EC50	4280 nM	Low	DOI: 10.1016/j.ejmech.2019.111748 PMID: 31648125	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50043280	Ki	1080 nM	Low	DOI: 10.7270/Q2930ZFV PMID: 37077388	1