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BDBM13209

E3L000206
Internal ID: BDB000206
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB000206/BDB000206.sdf
Basic Properties
Compound ID
E3L000206
Internal ID
BDB000206
Molecular formula
C25H30N4O3
Molecular weight
434.540000
Exact mass
434.231791
XLogP
1.8776
TPSA
104.5300
HBA / HBD
4 / 3
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
Ki unknown 2330.00000000 nM
2 activity record(s) imported
InChIKey
CDMWMGBMHRDILL-FIRPJDEBSA-N
SMILES
C[C@H](N)C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
Aliases
BDBM13209 (preferred) (3S,6S,8aS)-6-[(2S)-2-aminopropanamido]-N-(diphenylmethyl)-5-oxo-octahydroindolizine-3-carboxamide (source_name) BDBM13209 (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:BDBM13209 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM13209 Open - 10.1021/jm0499108; 10.1021/jm8006849 PMID: 15293984; 18954041
PubChem CID11166423 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)NC(c3ccccc3)c3ccccc3)N2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000206/BDB000206.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000206/BDB000206.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000206/BDB000206.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000206/BDB000206.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000206/BDB000206.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM13209 Ki 2330 nM Low DOI: 10.1021/jm8006849
PMID: 18954041 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM13209 Ki 2330 nM Low DOI: 10.1021/jm0499108
PMID: 15293984 		1