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BDBM50306516

E3L051689

Internal ID: BDB051689

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB051689/BDB051689.sdf

Basic Properties

Compound ID

E3L051689

Internal ID

BDB051689

Molecular formula

C33H30N2O3

Molecular weight

502.614000

Exact mass

502.225643

XLogP

7.2443

TPSA

71.3300

HBA / HBD

2 / 2

Rotatable bonds

Heavy atoms / rings

38 / 5

Activity summary

IC50 unknown 2.00000000 nM
5 activity record(s) imported

InChIKey

CAEQBTDFYZGGNT-UHFFFAOYSA-N

SMILES

CCC(NC(=O)c1ccc2c(c1)cc(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1

Aliases

BDBM50306516 (preferred) 4''-((2-methyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid (source_name) BDBM50306516 (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:BDBM50306516	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50306516	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50306516	Open	-	10.7270/Q2X63KNR; 10.1016/j.bmcl.2009.12.107 PMID: 20079636
PubChem	CID46233001	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCC(NC(=O)c1ccc2c(c1)cc(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051689/BDB051689.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051689/BDB051689.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051689/BDB051689.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051689/BDB051689.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051689/BDB051689.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50306516	IC50	7040 nM	Low	DOI: 10.1016/j.bmcl.2009.12.107 PMID: 20079636	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50306516	EC50	4960 nM	Low	DOI: 10.1016/j.bmcl.2009.12.107 PMID: 20079636	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50306516	IC50	18 nM	High	DOI: 10.1016/j.bmcl.2009.12.107 PMID: 20079636	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50306516	IC50	2 nM	Very high	DOI: 10.7270/Q2X63KNR	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50306516	EC50	17 nM	High	DOI: 10.1016/j.bmcl.2009.12.107 PMID: 20079636	1