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BDBM50031332

E3L044676

Internal ID: BDB044676

Activity data available Local docking-ready structure

Dock with P37231

Structure

/e3_file/ligand_db/generated/BDB044676/BDB044676.sdf

Basic Properties

Compound ID

E3L044676

Internal ID

BDB044676

Molecular formula

C32H50O3

Molecular weight

482.749000

Exact mass

482.375995

XLogP

6.9781

TPSA

49.6900

HBA / HBD

3 / 2

Rotatable bonds

Heavy atoms / rings

35 / 2

Activity summary

EC50 unknown 1900.00000000 nM
1 activity record(s) imported

InChIKey

LEAHHMLIRIMDNS-PMKWWRLWSA-N

SMILES

C=C[C@H](C#CC#C[C@@H](O)/C=C\CCCCCCC)O[C@]1(C)CCC[C@]2(C)CC[C@@H](C(C)(C)O)C[C@H]21

Aliases

BDBM50031332 (preferred) (3R,8S,9Z)-3-[[(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]heptadeca-1,9-dien-4,6-diyn-8-ol (source_name) BDBM50031332 (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:BDBM50031332	medium ; target=Peroxisome proliferator-activated receptor gamma

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50031332	Open	-	10.1021/np500605v PMID: 25333853
PubChem	CID101889826	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C=C[C@H](C#CC#C[C@@H](O)/C=C\CCCCCCC)O[C@]1(C)CCC[C@]2(C)CC[C@@H](C(C)(C)O)C[C@H]21	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044676/BDB044676.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044676/BDB044676.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044676/BDB044676.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044676/BDB044676.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044676/BDB044676.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50031332	EC50	1900 nM	Low	DOI: 10.1021/np500605v PMID: 25333853	1