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BDBM13182

E3L000180
Internal ID: BDB000180
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB000180/BDB000180.sdf
Basic Properties
Compound ID
E3L000180
Internal ID
BDB000180
Molecular formula
C15H20N4O2S
Molecular weight
320.418000
Exact mass
320.130697
XLogP
2.6697
TPSA
90.1300
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
22 / 2
Activity summary
Kd unknown 25000.00000000 nM
1 activity record(s) imported
InChIKey
CRVHHAASFSZKST-JTQLQIEISA-N
SMILES
CCCCOc1ccc(-c2nnc(NC(=O)[C@H](C)N)s2)cc1
Aliases
BDBM13182 (preferred) (2S)-2-amino-N-[5-(4-butoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide (source_name) BDBM13182 (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:BDBM13182 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM13182 Open - 10.1016/j.bmcl.2004.11.010 PMID: 15664855
PubChem CID23646345 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCOc1ccc(-c2nnc(NC(=O)[C@H](C)N)s2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000180/BDB000180.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000180/BDB000180.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000180/BDB000180.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000180/BDB000180.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000180/BDB000180.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM13182 Kd 25000 nM Low DOI: 10.1016/j.bmcl.2004.11.010
PMID: 15664855 		1