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BDBM518285

E3L021667
Internal ID: BDB021667
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB021667/BDB021667.sdf
Basic Properties
Compound ID
E3L021667
Internal ID
BDB021667
Molecular formula
C21H26N4O4
Molecular weight
398.463000
Exact mass
398.195405
XLogP
1.1116
TPSA
92.6700
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
Ki unknown 37500.00000000 nM
2 activity record(s) imported
InChIKey
MVTULAMVOISCBR-FIXJOCNVSA-N
SMILES
CN[C@@H](C)C(=O)NC1CCO[C@H]2CC[C@@H](C(=O)n3ccc4ccccc43)N2C1=O
Aliases
BDBM518285 (preferred) (2S)-N-[(7S,9aS)-7-(indole-1-carbonyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]-2-(methylamino)propanamide (source_name) BDBM518285 (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:BDBM518285 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518285 Open - 10.7270/Q2S185NQ
PubChem CID126712495 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@@H](C)C(=O)NC1CCO[C@H]2CC[C@@H](C(=O)n3ccc4ccccc43)N2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021667/BDB021667.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021667/BDB021667.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021667/BDB021667.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021667/BDB021667.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021667/BDB021667.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM518285 Ki >50000 nM Low DOI: 10.7270/Q2S185NQ 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM518285 Ki 37500 nM Low DOI: 10.7270/Q2S185NQ 1