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BDBM39886

E3L001983
Internal ID: BDB001983
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001983/BDB001983.sdf
Basic Properties
Compound ID
E3L001983
Internal ID
BDB001983
Molecular formula
C15H12O5
Molecular weight
272.256000
Exact mass
272.068473
XLogP
0.7964
TPSA
83.8300
HBA / HBD
5 / 2
Rotatable bonds
0
Heavy atoms / rings
20 / 4
Activity summary
IC50 unknown 13100.00000000 nM
2 activity record(s) imported
InChIKey
RQRSZYHVVUHFRF-UHFFFAOYSA-N
SMILES
O=C1CCCC2=C1C1(O)C(=O)c3ccccc3C1(O)O2
Aliases
BDBM39886 (preferred) 4b,9b-dihydroxy-7,8-dihydro-6H-indeno[1,2-b]benzofuran-9,10-dione (source_name) BDBM39886 (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:BDBM39886 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM39886 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID2834991 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCCC2=C1C1(O)C(=O)c3ccccc3C1(O)O2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001983/BDB001983.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001983/BDB001983.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001983/BDB001983.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001983/BDB001983.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001983/BDB001983.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM39886 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM39886 IC50 13100 nM Low DOI: 10.7270/Q2JS9NZB 1