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BDBM64790

E3L003259
Internal ID: BDB003259
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003259/BDB003259.sdf
Basic Properties
Compound ID
E3L003259
Internal ID
BDB003259
Molecular formula
C15H14O6
Molecular weight
290.271000
Exact mass
290.079038
XLogP
0.6264
TPSA
93.0600
HBA / HBD
6 / 2
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 2550.00000000 nM
2 activity record(s) imported
InChIKey
UGGKRXKFQMVAEG-UHFFFAOYSA-N
SMILES
CCOC(=O)C1=C(C)OC2(O)c3ccccc3C(=O)C12O
Aliases
BDBM64790 (preferred) ethyl 3a,8b-dihydroxy-2-methyl-4-oxo-4,8b-dihydro-3aH-indeno[1,2-b]furan-3-carboxylate (source_name) BDBM64790 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14727 APAF1;KIAA0413
Apoptotic protease-activating factor 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM64790 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM64790 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID2828330 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C1=C(C)OC2(O)c3ccccc3C(=O)C12O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003259/BDB003259.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003259/BDB003259.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003259/BDB003259.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003259/BDB003259.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003259/BDB003259.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM64790 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM64790 IC50 2550 nM Low DOI: 10.7270/Q2JS9NZB 1