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BDBM13206

E3L000203
Internal ID: BDB000203
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB000203/BDB000203.sdf
Basic Properties
Compound ID
E3L000203
Internal ID
BDB000203
Molecular formula
C21H30N4O3
Molecular weight
386.496000
Exact mass
386.231791
XLogP
0.9243
TPSA
104.5300
HBA / HBD
4 / 3
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
Ki unknown 43110.00000000 nM
2 activity record(s) imported
InChIKey
QWLIXQAEMNLCQR-XSLAGTTESA-N
SMILES
CC(C)[C@H](N)C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)NCc3ccccc3)N2C1=O
Aliases
BDBM13206 (preferred) (3S,6S,8aS)-6-[(2S)-2-amino-3-methylbutanamido]-N-benzyl-5-oxo-octahydroindolizine-3-carboxamide (source_name) BDBM13206 (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:BDBM13206 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM13206 Open - 10.1021/jm0499108; 10.1021/jm8006849 PMID: 15293984; 18954041
PubChem CID11474659 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@H](N)C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)NCc3ccccc3)N2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000203/BDB000203.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000203/BDB000203.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000203/BDB000203.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000203/BDB000203.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000203/BDB000203.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM13206 Ki 43110 nM Low DOI: 10.1021/jm8006849
PMID: 18954041 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM13206 Ki 43110 nM Low DOI: 10.1021/jm0499108
PMID: 15293984 		1