< Back to small molecule database

BDBM59375

E3L003074
Internal ID: BDB003074
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003074/BDB003074.sdf
Basic Properties
Compound ID
E3L003074
Internal ID
BDB003074
Molecular formula
C15H14N2O3S
Molecular weight
302.355000
Exact mass
302.072513
XLogP
2.2631
TPSA
70.9200
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
XYGZIXVKBZIKIR-UHFFFAOYSA-N
SMILES
O=C(NCc1cccs1)C1CC(c2ccccc2O)=NO1
Aliases
BDBM59375 (preferred) 3-(2-hydroxyphenyl)-N-(2-thienylmethyl)-4,5-dihydro-5-isoxazolecarboxamide (source_name) BDBM59375 (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:BDBM59375 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59375 Open - 10.7270/Q2HD7T4S
PubChem CID2962272 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1cccs1)C1CC(c2ccccc2O)=NO1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003074/BDB003074.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003074/BDB003074.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003074/BDB003074.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003074/BDB003074.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003074/BDB003074.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59375 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1