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BDBM13196

E3L000194
Internal ID: BDB000194
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB000194/BDB000194.sdf
Basic Properties
Compound ID
E3L000194
Internal ID
BDB000194
Molecular formula
C24H23N3O2S
Molecular weight
417.534000
Exact mass
417.151098
XLogP
4.7518
TPSA
77.2400
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
Kd unknown 14000.00000000 nM
1 activity record(s) imported
InChIKey
MHHSJWQWIXSVDO-INIZCTEOSA-N
SMILES
C[C@H](N)C(=O)Nc1nc(COc2ccc3ccccc3c2)c(Cc2ccccc2)s1
Aliases
BDBM13196 (preferred) (2S)-2-amino-N-{5-benzyl-4-[(naphthalen-2-yloxy)methyl]-1,3-thiazol-2-yl}propanamide (source_name) BDBM13196 (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:BDBM13196 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM13196 Open - 10.1016/j.bmcl.2004.11.010 PMID: 15664855
PubChem CID23646357 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(COc2ccc3ccccc3c2)c(Cc2ccccc2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000194/BDB000194.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000194/BDB000194.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000194/BDB000194.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000194/BDB000194.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000194/BDB000194.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM13196 Kd 14000 nM Low DOI: 10.1016/j.bmcl.2004.11.010
PMID: 15664855 		1