< Back to small molecule database

BDBM13190

E3L000188
Internal ID: BDB000188
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB000188/BDB000188.sdf
Basic Properties
Compound ID
E3L000188
Internal ID
BDB000188
Molecular formula
C18H16BrN3OS
Molecular weight
402.317000
Exact mass
401.019745
XLogP
4.5253
TPSA
68.0100
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
Kd unknown 740.00000000 nM
2 activity record(s) imported
InChIKey
LETBSEIOGAQYDW-NSHDSACASA-N
SMILES
C[C@H](N)C(=O)Nc1nc(-c2ccc(Br)cc2)c(-c2ccccc2)s1
Aliases
BDBM13190 (preferred) (2S)-2-amino-N-[4-(4-bromophenyl)-5-phenyl-1,3-thiazol-2-yl]propanamide (source_name) BDBM13190 (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:BDBM13190 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM13190 Open - 10.1016/j.bmcl.2004.11.010; 10.1021/jm101341m PMID: 15664855; 21241056
PubChem CID11429547 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(-c2ccc(Br)cc2)c(-c2ccccc2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000188/BDB000188.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000188/BDB000188.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000188/BDB000188.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000188/BDB000188.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000188/BDB000188.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM13190 Kd 740 nM Moderate DOI: 10.1016/j.bmcl.2004.11.010
PMID: 15664855 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM13190 Kd 750 nM Moderate DOI: 10.1021/jm101341m
PMID: 21241056 		1