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BDBM44330

E3L002374
Internal ID: BDB002374
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002374/BDB002374.sdf
Basic Properties
Compound ID
E3L002374
Internal ID
BDB002374
Molecular formula
C22H34N4O4
Molecular weight
418.538000
Exact mass
418.258006
XLogP
0.4060
TPSA
119.5600
HBA / HBD
5 / 5
Rotatable bonds
9
Heavy atoms / rings
30 / 2
Activity summary
IC50 unknown 5400.00000000 nM
2 activity record(s) imported
InChIKey
XIIRQXDXNSJBAV-WFRRGCOZSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NC1CCCc2ccccc21)C(C)C
Aliases
BDBM44330 (preferred) formic acid;(2S)-N-[(1S)-2-keto-1-methylol-2-(tetralin-1-ylamino)ethyl]-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butyramide (source_name) BDBM44330 (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:BDBM44330 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44330 Open - 10.7270/Q2FN14KV; 10.7270/Q29W0CWK
PubChem CID44182254 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](C(=O)N[C@@H](CO)C(=O)NC1CCCc2ccccc21)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002374/BDB002374.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002374/BDB002374.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002374/BDB002374.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002374/BDB002374.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002374/BDB002374.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44330 IC50 8700 nM Low DOI: 10.7270/Q2FN14KV 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44330 IC50 5400 nM Low DOI: 10.7270/Q29W0CWK 1