< Back to small molecule database

BDBM59356

E3L003055
Internal ID: BDB003055
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003055/BDB003055.sdf
Basic Properties
Compound ID
E3L003055
Internal ID
BDB003055
Molecular formula
C14H16N2O2S
Molecular weight
276.361000
Exact mass
276.093249
XLogP
2.9350
TPSA
55.1300
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
BVOYFVULVOPFPG-UHFFFAOYSA-N
SMILES
O=C(NCc1cccs1)c1noc2c1CCCCC2
Aliases
BDBM59356 (preferred) N-(thien-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]isoxazole-3-carboxamide (source_name) BDBM59356 (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:BDBM59356 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59356 Open - 10.7270/Q2HD7T4S
PubChem CID3241355 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1cccs1)c1noc2c1CCCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003055/BDB003055.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003055/BDB003055.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003055/BDB003055.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003055/BDB003055.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003055/BDB003055.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59356 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1