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(S)-mandelic acid

E3L000232
Internal ID: BDB000232
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB000232/BDB000232.sdf
Basic Properties
Compound ID
E3L000232
Internal ID
BDB000232
Molecular formula
C8H8O3
Molecular weight
152.149000
Exact mass
152.047344
XLogP
0.8046
TPSA
57.5300
HBA / HBD
2 / 2
Rotatable bonds
2
Heavy atoms / rings
11 / 1
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
IWYDHOAUDWTVEP-ZETCQYMHSA-N
SMILES
O=C(O)[C@@H](O)c1ccccc1
Aliases
BDBM16420 (preferred) (S)-mandelic acid (source_name) BDBM16420 (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:BDBM16420 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM16420 Open - 10.7270/Q2HD7T4S
PubChem CID439616 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)[C@@H](O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000232/BDB000232.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000232/BDB000232.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000232/BDB000232.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000232/BDB000232.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000232/BDB000232.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM16420 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1