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Me-Ala-Ile-Pro-NHbenzhydryl

E3L002311
Internal ID: BDB002311
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002311/BDB002311.sdf
Basic Properties
Compound ID
E3L002311
Internal ID
BDB002311
Molecular formula
C28H38N4O3
Molecular weight
478.637000
Exact mass
478.294391
XLogP
3.0220
TPSA
90.5400
HBA / HBD
4 / 3
Rotatable bonds
10
Heavy atoms / rings
35 / 3
Activity summary
Ki unknown 800.00000000 nM
4 activity record(s) imported
InChIKey
ZPPBGECPYXNRPK-TZYAJKAJSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1
Aliases
BDBM44266 (preferred) Me-Ala-Ile-Pro-NHbenzhydryl (source_name) BDBM44266 (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:BDBM44266 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44266 Open - 10.1016/j.bmcl.2011.05.049; 10.7270/Q2FN14KV; 10.7270/Q29W0CWK PMID: 21680182
PubChem CID25241656 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002311/BDB002311.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002311/BDB002311.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002311/BDB002311.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002311/BDB002311.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002311/BDB002311.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44266 IC50 3600 nM Low DOI: 10.7270/Q2FN14KV 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44266 IC50 1030 nM Low DOI: 10.7270/Q29W0CWK 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44266 Ki 4410 nM Low DOI: 10.1016/j.bmcl.2011.05.049
PMID: 21680182 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44266 Ki 800 nM Moderate DOI: 10.1016/j.bmcl.2011.05.049
PMID: 21680182 		1