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BDBM147253

E3L006364

Internal ID: BDB006364

Activity data available Local docking-ready structure

Dock with P37231

Structure

/e3_file/ligand_db/generated/BDB006364/BDB006364.sdf

Basic Properties

Compound ID

E3L006364

Internal ID

BDB006364

Molecular formula

C33H29N3O5

Molecular weight

547.611000

Exact mass

547.210721

XLogP

7.0708

TPSA

114.4700

HBA / HBD

4 / 2

Rotatable bonds

Heavy atoms / rings

41 / 5

Activity summary

IC50 unknown 80.00000000 nM
5 activity record(s) imported

InChIKey

IIJDFXNUWZTHIM-NRFANRHFSA-N

SMILES

Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)cc12

Aliases

BDBM147253 (preferred) 4'-[(2,3-Dimethyl-5-{[(1s)-1-(4-Nitrophenyl)ethyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid (source_name) BDBM147253 (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:BDBM147253	medium ; target=Peroxisome proliferator-activated receptor gamma

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM147253	Open	-	10.7270/Q2X63KNR; 10.1021/acsmedchemlett.5b00218; 10.1021/acsmedchemlett.1c00715 PMID: 26396687; 35450368
PubChem	CID53239854	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)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)cc12	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB006364/BDB006364.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB006364/BDB006364.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB006364/BDB006364.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB006364/BDB006364.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB006364/BDB006364.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM147253	IC50	580 nM	Moderate	DOI: 10.1021/acsmedchemlett.1c00715 PMID: 35450368	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM147253	IC50	80 nM	High	DOI: 10.7270/Q2X63KNR	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM147253	IC50	154 nM	Moderate	DOI: 10.1021/acsmedchemlett.1c00715 PMID: 35450368	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM147253	IC50	80 nM	High	DOI: 10.1021/acsmedchemlett.5b00218 PMID: 26396687	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM147253	EC50	4288 nM	Low	DOI: 10.1021/acsmedchemlett.5b00218 PMID: 26396687	1