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BDBM26216

E3L000855
Internal ID: BDB000855
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB000855/BDB000855.sdf
Basic Properties
Compound ID
E3L000855
Internal ID
BDB000855
Molecular formula
C32H38N4O3
Molecular weight
526.681000
Exact mass
526.294391
XLogP
4.2011
TPSA
104.5300
HBA / HBD
4 / 3
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
Ki unknown 759.00000000 nM
1 activity record(s) imported
InChIKey
MKYCFUQCPNJXDQ-MYHRABSESA-N
SMILES
CC[C@H](N)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@H](c3ccccc3)c3ccc4ccccc4c3)N2C1=O
Aliases
BDBM26216 (preferred) (3S,6S,10aS)-6-[(2S)-2-aminobutanamido]-N-[(R)-naphthalen-2-yl(phenyl)methyl]-5-oxo-decahydropyrrolo[1,2-a]azocine-3-carboxamide (source_name) BDBM26216 (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:BDBM26216 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM26216 Open - 10.1021/jm8006849 PMID: 18954041
PubChem CID25138063 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](N)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@H](c3ccccc3)c3ccc4ccccc4c3)N2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000855/BDB000855.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000855/BDB000855.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000855/BDB000855.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000855/BDB000855.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000855/BDB000855.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM26216 Ki 759 nM Moderate DOI: 10.1021/jm8006849
PMID: 18954041 		1