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BDBM41749

E3L002103
Internal ID: BDB002103
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002103/BDB002103.sdf
Basic Properties
Compound ID
E3L002103
Internal ID
BDB002103
Molecular formula
C17H16F3NO3S2
Molecular weight
403.447000
Exact mass
403.052370
XLogP
4.1503
TPSA
46.6100
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
IANULKJFHGLGOX-UHFFFAOYSA-N
SMILES
COc1ccccc1C1SCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
Aliases
BDBM41749 (preferred) 2-(2-Methoxy-phenyl)-3-(3-trifluoromethyl-benzenesulfonyl)-thiazolidine (source_name) BDBM41749 (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:BDBM41749 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM41749 Open - 10.7270/Q2HD7T4S
PubChem CID646735 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1C1SCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002103/BDB002103.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002103/BDB002103.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002103/BDB002103.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002103/BDB002103.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002103/BDB002103.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM41749 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1