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BDBM50302895

E3L051498
Internal ID: BDB051498
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB051498/BDB051498.sdf
Basic Properties
Compound ID
E3L051498
Internal ID
BDB051498
Molecular formula
C21H26N4O2S
Molecular weight
398.532000
Exact mass
398.177647
XLogP
2.9131
TPSA
83.1200
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
Ki unknown 37000.00000000 nM
1 activity record(s) imported
InChIKey
IDROMEXQJBMJKF-JQRITLKVSA-N
SMILES
CN[C@@H](C)C(=O)Nc1nc2c(s1)CCC2C(=O)NC1CCCc2ccccc21
Aliases
BDBM50302895 (preferred) 2-((S)-2-(methylamino)propanamido)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-5,6-dihydro-4H-cyclopenta[d]thiazole-4-carboxamide (source_name) BDBM50302895 (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:BDBM50302895 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50302895 Open - 10.1016/j.bmcl.2009.09.058 PMID: 19819692
PubChem CID45487863 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@@H](C)C(=O)Nc1nc2c(s1)CCC2C(=O)NC1CCCc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051498/BDB051498.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051498/BDB051498.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051498/BDB051498.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051498/BDB051498.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051498/BDB051498.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50302895 Ki 37000 nM Low DOI: 10.1016/j.bmcl.2009.09.058
PMID: 19819692 		1