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Chlorocyclinone D

E3L048963
Internal ID: BDB048963
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048963/BDB048963.sdf
Basic Properties
Compound ID
E3L048963
Internal ID
BDB048963
Molecular formula
C23H15ClO7
Molecular weight
438.819000
Exact mass
438.050630
XLogP
4.2282
TPSA
110.1300
HBA / HBD
7 / 2
Rotatable bonds
1
Heavy atoms / rings
31 / 5
Activity summary
EC50 unknown 260.00000000 nM
2 activity record(s) imported
InChIKey
RSSUHOCYQSARQQ-UHFFFAOYSA-N
SMILES
COc1c(Cl)c(C)cc2cc(O)c3c(c12)C(=O)c1cc2c(c(O)c1C3=O)C(C)OC2=O
Aliases
BDBM50228361 (preferred) Chlorocyclinone D (source_name) BDBM50228361 (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:BDBM50228361 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50228361 Open - 10.1021/np070498j PMID: 18044841
PubChem CID24762578 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1c(Cl)c(C)cc2cc(O)c3c(c12)C(=O)c1cc2c(c(O)c1C3=O)C(C)OC2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048963/BDB048963.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048963/BDB048963.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048963/BDB048963.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048963/BDB048963.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048963/BDB048963.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50228361 IC50 320 nM Moderate DOI: 10.1021/np070498j
PMID: 18044841 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50228361 EC50 260 nM Moderate DOI: 10.1021/np070498j
PMID: 18044841 		1