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Ajugacumbin A Chlorohydrin

E3L065122
Internal ID: BDB065122
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB065122/BDB065122.sdf
Basic Properties
Compound ID
E3L065122
Internal ID
BDB065122
Molecular formula
C27H39ClO7
Molecular weight
511.055000
Exact mass
510.238431
XLogP
4.4934
TPSA
99.1300
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
35 / 3
Activity summary
IC50 unknown 10200.00000000 nM
1 activity record(s) imported
InChIKey
PUHCBNQOZVVESC-PIJHPVSDSA-N
SMILES
C/C=C(\C)C(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]2(O)CCl
Aliases
BDBM50646884 (preferred) Ajugacumbin A Chlorohydrin (source_name) BDBM50646884 (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:BDBM50646884 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646884 Open - 10.7270/Q2Z60TR5 PMID: 39185622
PubChem CID56671987 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C=C(\C)C(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]2(O)CCl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065122/BDB065122.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065122/BDB065122.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065122/BDB065122.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065122/BDB065122.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065122/BDB065122.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50646884 IC50 10200 nM Low DOI: 10.7270/Q2Z60TR5
PMID: 39185622 		1