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4-(4-Hydroxybenzoyl)phthalic acid

E3L003070
Internal ID: BDB003070
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003070/BDB003070.sdf
Basic Properties
Compound ID
E3L003070
Internal ID
BDB003070
Molecular formula
C15H10O6
Molecular weight
286.239000
Exact mass
286.047738
XLogP
2.0196
TPSA
111.9000
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
21 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
QBNQZYSYEDBAIE-UHFFFAOYSA-N
SMILES
O=C(c1ccc(O)cc1)c1ccc(C(=O)O)c(C(=O)O)c1
Aliases
BDBM59371 (preferred) 4-(4-Hydroxybenzoyl)phthalic acid (source_name) BDBM59371 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P98170 XIAP;API3;BIRC4;IAP3
E3 ubiquitin-protein ligase XIAP		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM59371 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59371 Open - 10.7270/Q2HD7T4S
PubChem CID786803 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(O)cc1)c1ccc(C(=O)O)c(C(=O)O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003070/BDB003070.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003070/BDB003070.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003070/BDB003070.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003070/BDB003070.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003070/BDB003070.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59371 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1