< Back to small molecule database

BDBM26225

E3L000864
Internal ID: BDB000864
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB000864/BDB000864.sdf
Basic Properties
Compound ID
E3L000864
Internal ID
BDB000864
Molecular formula
C24H34N4O3
Molecular weight
426.561000
Exact mass
426.263091
XLogP
1.8164
TPSA
90.5400
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
Ki unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
NZBNCCVQVQBULF-VPOJOSCRSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCc4ccccc43)N2C1=O
Aliases
BDBM26225 (preferred) (3S,6S,10aS)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[(2S)-2-(methylamino)propanamido]-5-oxo-decahydropyrrolo[1,2-a]azocine-3-carboxamide (source_name) BDBM26225 (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:BDBM26225 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM26225 Open - 10.1021/jm8006849 PMID: 18954041
PubChem CID25138071 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCc4ccccc43)N2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000864/BDB000864.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000864/BDB000864.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000864/BDB000864.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000864/BDB000864.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000864/BDB000864.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM26225 Ki 15 nM High DOI: 10.1021/jm8006849
PMID: 18954041 		1