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BDBM13188

E3L000186
Internal ID: BDB000186
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB000186/BDB000186.sdf
Basic Properties
Compound ID
E3L000186
Internal ID
BDB000186
Molecular formula
C13H15N3OS
Molecular weight
261.350000
Exact mass
261.093583
XLogP
2.4042
TPSA
68.0100
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
18 / 2
Activity summary
Kd unknown 15000.00000000 nM
1 activity record(s) imported
InChIKey
DKYHCWLDOYLCBN-QMMMGPOBSA-N
SMILES
Cc1nc(NC(=O)[C@H](C)N)sc1-c1ccccc1
Aliases
BDBM13188 (preferred) (2S)-2-amino-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)propanamide (source_name) BDBM13188 (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:BDBM13188 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM13188 Open - 10.1016/j.bmcl.2004.11.010 PMID: 15664855
PubChem CID23646350 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(NC(=O)[C@H](C)N)sc1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000186/BDB000186.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000186/BDB000186.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000186/BDB000186.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000186/BDB000186.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000186/BDB000186.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM13188 Kd 15000 nM Low DOI: 10.1016/j.bmcl.2004.11.010
PMID: 15664855 		1