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Chlorocyclinone B

E3L048962
Internal ID: BDB048962
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048962/BDB048962.sdf
Basic Properties
Compound ID
E3L048962
Internal ID
BDB048962
Molecular formula
C26H21ClO9
Molecular weight
512.898000
Exact mass
512.087410
XLogP
4.4075
TPSA
136.4300
HBA / HBD
9 / 2
Rotatable bonds
4
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 100.00000000 nM
2 activity record(s) imported
InChIKey
MFLXCCWOEBQIHW-UHFFFAOYSA-N
SMILES
COC(=O)c1cc2c(c(O)c1C(C)OC(C)=O)C(=O)c1c(O)cc3cc(C)c(Cl)c(OC)c3c1C2=O
Aliases
BDBM50228360 (preferred) Chlorocyclinone B (source_name) BDBM50228360 (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:BDBM50228360 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50228360 Open - 10.1021/np070498j PMID: 18044841
PubChem CID24762580 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1cc2c(c(O)c1C(C)OC(C)=O)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/BDB048962/BDB048962.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048962/BDB048962.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048962/BDB048962.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048962/BDB048962.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048962/BDB048962.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50228360 IC50 100 nM High DOI: 10.1021/np070498j
PMID: 18044841 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50228360 EC50 160 nM Moderate DOI: 10.1021/np070498j
PMID: 18044841 		1