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BDBM26221

E3L000860
Internal ID: BDB000860
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB000860/BDB000860.sdf
Basic Properties
Compound ID
E3L000860
Internal ID
BDB000860
Molecular formula
C32H42N4O4
Molecular weight
546.712000
Exact mass
546.320606
XLogP
3.4214
TPSA
90.9800
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
Ki unknown 32870.00000000 nM
1 activity record(s) imported
InChIKey
OYMUMWGTIVZDEF-LJWNLINESA-N
SMILES
CC[C@@H](C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O)N1CCOCC1
Aliases
BDBM26221 (preferred) (3S,6S,10aS)-N-(diphenylmethyl)-6-[(2S)-2-(morpholin-4-yl)butanamido]-5-oxo-decahydropyrrolo[1,2-a]azocine-3-carboxamide (source_name) BDBM26221 (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:BDBM26221 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM26221 Open - 10.1021/jm8006849 PMID: 18954041
PubChem CID25138067 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O)N1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000860/BDB000860.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000860/BDB000860.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000860/BDB000860.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000860/BDB000860.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000860/BDB000860.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM26221 Ki 32870 nM Low DOI: 10.1021/jm8006849
PMID: 18954041 		1