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BDBM13157

E3L000158
Internal ID: BDB000158
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB000158/BDB000158.sdf
Basic Properties
Compound ID
E3L000158
Internal ID
BDB000158
Molecular formula
C22H34N4O3
Molecular weight
402.539000
Exact mass
402.263091
XLogP
1.5620
TPSA
104.5300
HBA / HBD
4 / 3
Rotatable bonds
9
Heavy atoms / rings
29 / 2
Activity summary
Ki unknown 54000.00000000 nM
1 activity record(s) imported
InChIKey
WYJGQILOOWFNSE-FHWLQOOXSA-N
SMILES
CCC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)C(C)C
Aliases
BDBM13157 (preferred) (2S)-1-[(2S)-2-[(2S)-2-aminopentanamido]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide (source_name) BDBM13157 (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:BDBM13157 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM13157 Open - 10.1016/j.bmcl.2004.11.008 PMID: 15664859
PubChem CID23646339 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000158/BDB000158.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000158/BDB000158.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000158/BDB000158.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000158/BDB000158.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000158/BDB000158.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM13157 Ki 54000 nM Low DOI: 10.1016/j.bmcl.2004.11.008
PMID: 15664859 		1