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BDBM84004

E3L003741
Internal ID: BDB003741
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003741/BDB003741.sdf
Basic Properties
Compound ID
E3L003741
Internal ID
BDB003741
Molecular formula
C24H26O7
Molecular weight
426.465000
Exact mass
426.167853
XLogP
3.6146
TPSA
94.4500
HBA / HBD
7 / 2
Rotatable bonds
2
Heavy atoms / rings
31 / 5
Activity summary
EC50 unknown 9200.00000000 nM
2 activity record(s) imported
InChIKey
NLGLVEBOSFSJHD-UHFFFAOYSA-N
SMILES
O=C1C2(CCCC13COC(c1ccc(O)cc1)OC3)COC(c1ccc(O)cc1)OC2
Aliases
BDBM84004 (preferred) 3,11-Bis(4-hydroxyphenyl)-2,4,10,12-tetraoxadispiro[5.1.58.36]hexadecan-7-one (source_name) BDBM84004 (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:BDBM84004 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM84004 Open - 10.7270/Q29C6VXX; 10.7270/Q2SB447H
PubChem CID2308333 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C2(CCCC13COC(c1ccc(O)cc1)OC3)COC(c1ccc(O)cc1)OC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003741/BDB003741.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003741/BDB003741.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003741/BDB003741.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003741/BDB003741.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003741/BDB003741.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM84004 EC50 9200 nM Low DOI: 10.7270/Q29C6VXX 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM84004 EC50 >100000 nM Low DOI: 10.7270/Q2SB447H 1