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Chlorocyclinone A

E3L048960
Internal ID: BDB048960
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048960/BDB048960.sdf
Basic Properties
Compound ID
E3L048960
Internal ID
BDB048960
Molecular formula
C24H19ClO7
Molecular weight
454.862000
Exact mass
454.081931
XLogP
4.3458
TPSA
110.1300
HBA / HBD
7 / 2
Rotatable bonds
3
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 160.00000000 nM
2 activity record(s) imported
InChIKey
NFJVYTZFJNVKBA-UHFFFAOYSA-N
SMILES
CCc1c(C(=O)OC)cc2c(c1O)C(=O)c1c(O)cc3cc(C)c(Cl)c(OC)c3c1C2=O
Aliases
BDBM50228358 (preferred) Chlorocyclinone A (source_name) BDBM50228358 (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:BDBM50228358 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50228358 Open - 10.1021/np070498j PMID: 18044841
PubChem CID24762579 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1c(C(=O)OC)cc2c(c1O)C(=O)c1c(O)cc3cc(C)c(Cl)c(OC)c3c1C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048960/BDB048960.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048960/BDB048960.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048960/BDB048960.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048960/BDB048960.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048960/BDB048960.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50228358 IC50 160 nM Moderate DOI: 10.1021/np070498j
PMID: 18044841 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50228358 EC50 180 nM Moderate DOI: 10.1021/np070498j
PMID: 18044841 		1