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BDBM13208

E3L000205
Internal ID: BDB000205
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB000205/BDB000205.sdf
Basic Properties
Compound ID
E3L000205
Internal ID
BDB000205
Molecular formula
C20H28N4O3
Molecular weight
372.469000
Exact mass
372.216141
XLogP
0.3307
TPSA
104.5300
HBA / HBD
4 / 3
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
Ki unknown 22400.00000000 nM
1 activity record(s) imported
InChIKey
YTLXVGUAOHXKBQ-HJWJTTGWSA-N
SMILES
C[C@H](N)C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)NCCc3ccccc3)N2C1=O
Aliases
BDBM13208 (preferred) (3S,6S,8aS)-6-[(2S)-2-aminopropanamido]-5-oxo-N-(2-phenylethyl)-octahydroindolizine-3-carboxamide (source_name) BDBM13208 (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:BDBM13208 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM13208 Open - 10.1021/jm0499108 PMID: 15293984
PubChem CID11474224 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](N)C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)NCCc3ccccc3)N2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000205/BDB000205.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000205/BDB000205.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000205/BDB000205.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000205/BDB000205.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000205/BDB000205.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM13208 Ki 22400 nM Low DOI: 10.1021/jm0499108
PMID: 15293984 		1