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BDBM44367

E3L002411
Internal ID: BDB002411
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002411/BDB002411.sdf
Basic Properties
Compound ID
E3L002411
Internal ID
BDB002411
Molecular formula
C22H32N4O3
Molecular weight
400.523000
Exact mass
400.247441
XLogP
1.2854
TPSA
90.5400
HBA / HBD
4 / 3
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 6900.00000000 nM
1 activity record(s) imported
InChIKey
NNNNMNLCCNVBBD-GZMMRYBBSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CCCCN(CC(=O)NC2CCCc3ccccc32)C1=O
Aliases
BDBM44367 (preferred) formic acid;(2S)-N-[(3S)-2-keto-1-[2-keto-2-(tetralin-1-ylamino)ethyl]azepan-3-yl]-2-(methylamino)propionamide (source_name) BDBM44367 (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:BDBM44367 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44367 Open - 10.7270/Q29W0CWK
PubChem CID44182172 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]1CCCCN(CC(=O)NC2CCCc3ccccc32)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002411/BDB002411.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002411/BDB002411.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002411/BDB002411.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002411/BDB002411.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002411/BDB002411.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44367 IC50 6900 nM Low DOI: 10.7270/Q29W0CWK 1