< Back to small molecule database

BDBM59384

E3L003083
Internal ID: BDB003083
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003083/BDB003083.sdf
Basic Properties
Compound ID
E3L003083
Internal ID
BDB003083
Molecular formula
C14H16N2O6S
Molecular weight
340.357000
Exact mass
340.072907
XLogP
0.2811
TPSA
104.2200
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
QKSBXUWSAFJICW-UHFFFAOYSA-N
SMILES
O=C(O)CN1C(=O)COc2cc(S(=O)(=O)N3CCCC3)ccc21
Aliases
BDBM59384 (preferred) 2-(3-Oxo-7-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetic acid (source_name) BDBM59384 (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:BDBM59384 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59384 Open - 10.7270/Q2HD7T4S
PubChem CID4413991 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CN1C(=O)COc2cc(S(=O)(=O)N3CCCC3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003083/BDB003083.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003083/BDB003083.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003083/BDB003083.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003083/BDB003083.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003083/BDB003083.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59384 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1