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Me-Ala-Phe(4-MeSO3H)-Pro-Phe-NH2

E3L057289
Internal ID: BDB057289
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB057289/BDB057289.sdf
Basic Properties
Compound ID
E3L057289
Internal ID
BDB057289
Molecular formula
C28H37N5O7S
Molecular weight
587.699000
Exact mass
587.241370
XLogP
-0.0866
TPSA
188.0000
HBA / HBD
7 / 5
Rotatable bonds
13
Heavy atoms / rings
41 / 3
Activity summary
Kd unknown 346.00000000 nM
1 activity record(s) imported
InChIKey
CERPHNRCHWANSS-IMNFJDCFSA-N
SMILES
CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(CS(=O)(=O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Aliases
BDBM50465635 (preferred) Me-Ala-Phe(4-MeSO3H)-Pro-Phe-NH2 (source_name) BDBM50465635 (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:BDBM50465635 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50465635 Open - 10.1021/acs.jmedchem.8b00810 PMID: 29940121
PubChem CID145991547 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](Cc1ccc(CS(=O)(=O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057289/BDB057289.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057289/BDB057289.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057289/BDB057289.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057289/BDB057289.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057289/BDB057289.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50465635 Kd 346 nM Moderate DOI: 10.1021/acs.jmedchem.8b00810
PMID: 29940121 		1