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BDBM59363

E3L003062
Internal ID: BDB003062
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003062/BDB003062.sdf
Basic Properties
Compound ID
E3L003062
Internal ID
BDB003062
Molecular formula
C14H12N4O3S
Molecular weight
316.342000
Exact mass
316.063011
XLogP
2.7624
TPSA
90.1400
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
HBAKYYPAFFDXGL-UHFFFAOYSA-N
SMILES
COc1ccc(-c2nnc(NC(=O)c3cc(C)on3)s2)cc1
Aliases
BDBM59363 (preferred) N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3-isoxazolecarboxamide (source_name) BDBM59363 (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:BDBM59363 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59363 Open - 10.7270/Q2HD7T4S
PubChem CID1246159 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2nnc(NC(=O)c3cc(C)on3)s2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003062/BDB003062.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003062/BDB003062.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003062/BDB003062.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003062/BDB003062.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003062/BDB003062.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59363 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1