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BDBM13173

E3L000173
Internal ID: BDB000173
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB000173/BDB000173.sdf
Basic Properties
Compound ID
E3L000173
Internal ID
BDB000173
Molecular formula
C23H36N4O3
Molecular weight
416.566000
Exact mass
416.278741
XLogP
1.4751
TPSA
90.5400
HBA / HBD
4 / 3
Rotatable bonds
8
Heavy atoms / rings
30 / 2
Activity summary
Kd unknown 167.00000000 nM
1 activity record(s) imported
InChIKey
JQLNZCZBMMUFJH-YTQUADARSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1)C(C)(C)C
Aliases
BDBM13173 (preferred) (2S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide (source_name) BDBM13173 (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:BDBM13173 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM13173 Open - 10.1021/jm040037k PMID: 15317454
PubChem CID11395933 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)N1CCC[C@H]1C(=O)NCCc1ccccc1)C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000173/BDB000173.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000173/BDB000173.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000173/BDB000173.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000173/BDB000173.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000173/BDB000173.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM13173 Kd 167 nM Moderate DOI: 10.1021/jm040037k
PMID: 15317454 		1