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Vtp-194204

E3L045764
Internal ID: BDB045764
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045764/BDB045764.sdf
Basic Properties
Compound ID
E3L045764
Internal ID
BDB045764
Molecular formula
C24H32O2
Molecular weight
352.518000
Exact mass
352.240230
XLogP
5.9003
TPSA
37.3000
HBA / HBD
1 / 1
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
EC50 unknown 8.60000000 nM
2 activity record(s) imported
InChIKey
BOOOLEGQBVUTKC-NVQSDHBMSA-N
SMILES
CC(/C=C/[C@@H]1C[C@]1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
Aliases
BDBM50101445 (preferred) Vtp-194204 (source_name) BDBM50101445 (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:BDBM50101445 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50101445 Open - 10.1016/j.bmcl.2003.08.048 PMID: 14592510
PubChem CID9863341 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(/C=C/[C@@H]1C[C@]1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045764/BDB045764.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045764/BDB045764.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045764/BDB045764.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045764/BDB045764.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045764/BDB045764.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50101445 EC50 8.6 nM Very high DOI: 10.1016/j.bmcl.2003.08.048
PMID: 14592510 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50101445 EC50 54 nM High DOI: 10.1016/j.bmcl.2003.08.048
PMID: 14592510 		1