E3Docker 2.0

BDBM50306515

E3L051688

Internal ID: BDB051688

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB051688/BDB051688.sdf

Basic Properties

Compound ID

E3L051688

Internal ID

BDB051688

Molecular formula

C32H28N2O3

Molecular weight

488.587000

Exact mass

488.209993

XLogP

6.6016

TPSA

71.3300

HBA / HBD

2 / 2

Rotatable bonds

Heavy atoms / rings

37 / 5

Activity summary

IC50 unknown 1.00000000 nM
7 activity record(s) imported

InChIKey

HOWMTYZTQKZIEQ-UHFFFAOYSA-N

SMILES

Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccccc3)cc12

Aliases

BDBM50306515 (preferred) 4'-((5-(benzylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid (source_name) BDBM50306515 (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:BDBM50306515	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50306515	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50306515	Open	-	10.7270/Q2X63KNR; 10.1016/j.bmcl.2009.12.107; 10.1021/acsmedchemlett.5b00218 PMID: 20079636; 26396687
PubChem	CID46233003	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccccc3)cc12	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051688/BDB051688.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051688/BDB051688.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051688/BDB051688.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051688/BDB051688.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051688/BDB051688.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50306515	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:BDBM50306515	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:BDBM50306515	IC50	1 nM	Very high	DOI: 10.1021/acsmedchemlett.5b00218 PMID: 26396687	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50306515	IC50	1 nM	Very high	DOI: 10.7270/Q2X63KNR	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50306515	IC50	41 nM	High	DOI: 10.1016/j.bmcl.2009.12.107 PMID: 20079636	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50306515	EC50	47 nM	High	DOI: 10.1016/j.bmcl.2009.12.107 PMID: 20079636	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50306515	EC50	300 nM	Moderate	DOI: 10.1021/acsmedchemlett.5b00218 PMID: 26396687	1