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BDBM13193

E3L000191
Internal ID: BDB000191
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB000191/BDB000191.sdf
Basic Properties
Compound ID
E3L000191
Internal ID
BDB000191
Molecular formula
C20H21N3O2S
Molecular weight
367.474000
Exact mass
367.135448
XLogP
3.5986
TPSA
77.2400
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
26 / 3
Activity summary
Kd unknown 4100.00000000 nM
1 activity record(s) imported
InChIKey
SNMREYXKHOXAHO-AWEZNQCLSA-N
SMILES
C[C@H](N)C(=O)Nc1nc(COc2ccccc2)c(Cc2ccccc2)s1
Aliases
BDBM13193 (preferred) (2S)-2-amino-N-[5-benzyl-4-(phenoxymethyl)-1,3-thiazol-2-yl]propanamide (source_name) BDBM13193 (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:BDBM13193 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM13193 Open - 10.1016/j.bmcl.2004.11.010 PMID: 15664855
PubChem CID23646354 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](N)C(=O)Nc1nc(COc2ccccc2)c(Cc2ccccc2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000191/BDB000191.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000191/BDB000191.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000191/BDB000191.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000191/BDB000191.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000191/BDB000191.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM13193 Kd 4100 nM Low DOI: 10.1016/j.bmcl.2004.11.010
PMID: 15664855 		1