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Me-Ala-Val-Pro-Phe-Tyr-NH2

E3L056203
Internal ID: BDB056203
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB056203/BDB056203.sdf
Basic Properties
Compound ID
E3L056203
Internal ID
BDB056203
Molecular formula
C32H44N6O6
Molecular weight
608.740000
Exact mass
608.332233
XLogP
0.3720
TPSA
182.9600
HBA / HBD
7 / 6
Rotatable bonds
14
Heavy atoms / rings
44 / 3
Activity summary
Kd unknown 40.00000000 nM
1 activity record(s) imported
InChIKey
MRZHVEOOXLFXGL-KKASSDGMSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(C)C
Aliases
BDBM50438756 (preferred) Me-Ala-Val-Pro-Phe-Tyr-NH2 (source_name) BDBM50438756 (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:BDBM50438756 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50438756 Open - 10.1016/j.bmc.2013.06.055 PMID: 23886811
PubChem CID73352205 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)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056203/BDB056203.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056203/BDB056203.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056203/BDB056203.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056203/BDB056203.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056203/BDB056203.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50438756 Kd 40 nM High DOI: 10.1016/j.bmc.2013.06.055
PMID: 23886811 		1