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(+)-Alantolactone

E3L045682
Internal ID: BDB045682
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045682/BDB045682.sdf
Basic Properties
Compound ID
E3L045682
Internal ID
BDB045682
Molecular formula
C15H20O2
Molecular weight
232.323000
Exact mass
232.146330
XLogP
3.2406
TPSA
26.3000
HBA / HBD
2 / 0
Rotatable bonds
0
Heavy atoms / rings
17 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
PXOYOCNNSUAQNS-AGNJHWRGSA-N
SMILES
C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@H]12
Aliases
BDBM50096873 (preferred) (+)-Alantolactone (source_name) BDBM50096873 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50096873 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50096873 Open - 10.7270/Q2FJ2MSP PMID: 35785724
PubChem CID72724 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@H]12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045682/BDB045682.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045682/BDB045682.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045682/BDB045682.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045682/BDB045682.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045682/BDB045682.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50096873 IC50 >10000 nM Low DOI: 10.7270/Q2FJ2MSP
PMID: 35785724 		1