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Lanifibranor

E3L049579

Internal ID: BDB049579

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB049579/BDB049579.sdf

Basic Properties

Compound ID

E3L049579

Internal ID

BDB049579

Molecular formula

C19H15ClN2O4S2

Molecular weight

434.926000

Exact mass

434.016177

XLogP

4.5487

TPSA

89.2600

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

28 / 4

Activity summary

EC50 unknown 206.00000000 nM
17 activity record(s) imported

InChIKey

OQDQIFQRNZIEEJ-UHFFFAOYSA-N

SMILES

O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2ncsc2c1

Aliases

BDBM50244350 (preferred) Lanifibranor (source_name) BDBM50244350 (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:BDBM50244350	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50244350	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50244350	Open	-	10.1021/acs.jmedchem.7b01285; 10.1021/acs.jmedchem.1c02002; 10.7270/Q2Z03DDS; 10.7270/Q25X2FHB PMID: 29446942; 35060744; 32339855; 38522113
PubChem	CID68677842	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2ncsc2c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049579/BDB049579.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049579/BDB049579.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049579/BDB049579.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049579/BDB049579.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049579/BDB049579.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50244350	EC50	1537 nM	Low	DOI: 10.1021/acs.jmedchem.7b01285 PMID: 29446942	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50244350	EC50	1500 nM	Low	DOI: 10.7270/Q2Z03DDS PMID: 32339855	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50244350	EC50	3060 nM	Low	DOI: 10.1021/acs.jmedchem.1c02002 PMID: 35060744	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50244350	EC50	3200 nM	Low	DOI: 10.7270/Q25X2FHB PMID: 38522113	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50244350	EC50	1484 nM	Low	DOI: 10.1021/acs.jmedchem.7b01285 PMID: 29446942	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50244350	EC50	3208 nM	Low	DOI: 10.1021/acs.jmedchem.7b01285 PMID: 29446942	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50244350	EC50	206 nM	Moderate	DOI: 10.1021/acs.jmedchem.7b01285 PMID: 29446942	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50244350	EC50	3274 nM	Low	DOI: 10.1021/acs.jmedchem.7b01285 PMID: 29446942	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50244350	EC50	3408 nM	Low	DOI: 10.1021/acs.jmedchem.7b01285 PMID: 29446942	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50244350	EC50	4111 nM	Low	DOI: 10.1021/acs.jmedchem.7b01285 PMID: 29446942	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50244350	EC50	4097 nM	Low	DOI: 10.1021/acs.jmedchem.7b01285 PMID: 29446942	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50244350	EC50	600 nM	Moderate	DOI: 10.7270/Q25X2FHB PMID: 38522113	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50244350	EC50	1917 nM	Low	DOI: 10.1021/acs.jmedchem.7b01285 PMID: 29446942	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50244350	EC50	210 nM	Moderate	DOI: 10.7270/Q2Z03DDS PMID: 32339855	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50244350	EC50	727 nM	Moderate	DOI: 10.1021/acs.jmedchem.7b01285 PMID: 29446942	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50244350	EC50	1140 nM	Low	DOI: 10.1021/acs.jmedchem.7b01285 PMID: 29446942	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50244350	EC50	559 nM	Moderate	DOI: 10.1021/acs.jmedchem.1c02002 PMID: 35060744	1