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Ala-Val-Pro-Phe-Tyr-NH2

E3L056204
Internal ID: BDB056204
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB056204/BDB056204.sdf
Basic Properties
Compound ID
E3L056204
Internal ID
BDB056204
Molecular formula
C31H42N6O6
Molecular weight
594.713000
Exact mass
594.316583
XLogP
0.1113
TPSA
196.9500
HBA / HBD
7 / 6
Rotatable bonds
13
Heavy atoms / rings
43 / 3
Activity summary
Kd unknown 60.00000000 nM
1 activity record(s) imported
InChIKey
GYRSNJHDXDSICK-YPOOPGCJSA-N
SMILES
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Aliases
BDBM50438757 (preferred) Ala-Val-Pro-Phe-Tyr-NH2 (source_name) BDBM50438757 (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:BDBM50438757 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50438757 Open - 10.1016/j.bmc.2013.06.055 PMID: 23886811
PubChem CID73346078 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056204/BDB056204.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056204/BDB056204.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056204/BDB056204.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056204/BDB056204.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056204/BDB056204.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50438757 Kd 60 nM High DOI: 10.1016/j.bmc.2013.06.055
PMID: 23886811 		1