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(E)-3-(4-anilinoanilino)-1-(2-thienyl)prop-2-en-1-one

E3L003188
Internal ID: BDB003188
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003188/BDB003188.sdf
Basic Properties
Compound ID
E3L003188
Internal ID
BDB003188
Molecular formula
C19H16N2OS
Molecular weight
320.417000
Exact mass
320.098334
XLogP
5.4670
TPSA
41.4600
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
XFSHFBVVDKKKFX-UHFFFAOYSA-N
SMILES
O=C(CC=Nc1ccc(Nc2ccccc2)cc1)c1cccs1
Aliases
BDBM59489 (preferred) (E)-3-(4-anilinoanilino)-1-(2-thienyl)prop-2-en-1-one (source_name) BDBM59489 (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:BDBM59489 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59489 Open - 10.7270/Q2HD7T4S
PubChem CID91897402 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CC=Nc1ccc(Nc2ccccc2)cc1)c1cccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003188/BDB003188.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003188/BDB003188.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003188/BDB003188.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003188/BDB003188.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003188/BDB003188.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59489 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1