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3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoic Acid

E3L003170
Internal ID: BDB003170
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003170/BDB003170.sdf
Basic Properties
Compound ID
E3L003170
Internal ID
BDB003170
Molecular formula
C14H13NO5S
Molecular weight
307.327000
Exact mass
307.051444
XLogP
2.7158
TPSA
84.8600
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
21 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
QUZCEXGURFAJGD-UHFFFAOYSA-N
SMILES
COc1cc(C(=O)O)cc(NC(=O)c2cccs2)c1OC
Aliases
BDBM59471 (preferred) 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoic Acid (source_name) BDBM59471 (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:BDBM59471 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59471 Open - 10.7270/Q2HD7T4S
PubChem CID2432637 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)O)cc(NC(=O)c2cccs2)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003170/BDB003170.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003170/BDB003170.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003170/BDB003170.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003170/BDB003170.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003170/BDB003170.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59471 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1