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H-Ala-Val-Pro-Phg-Tyr-NH(2)

E3L056202
Internal ID: BDB056202
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB056202/BDB056202.sdf
Basic Properties
Compound ID
E3L056202
Internal ID
BDB056202
Molecular formula
C30H40N6O6
Molecular weight
580.686000
Exact mass
580.300933
XLogP
0.2413
TPSA
196.9500
HBA / HBD
7 / 6
Rotatable bonds
12
Heavy atoms / rings
42 / 3
Activity summary
Kd unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
AHRUXJSHORHSLD-WCJQXVFBSA-N
SMILES
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)c1ccccc1
Aliases
BDBM50438755 (preferred) H-Ala-Val-Pro-Phg-Tyr-NH(2) (source_name) BDBM50438755 (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:BDBM50438755 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50438755 Open - 10.1016/j.bmc.2013.06.055 PMID: 23886811
PubChem CID73346661 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](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056202/BDB056202.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056202/BDB056202.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056202/BDB056202.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056202/BDB056202.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056202/BDB056202.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50438755 Kd 30 nM High DOI: 10.1016/j.bmc.2013.06.055
PMID: 23886811 		1