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Me-Ala-Val-D-Pro-NHbenzhydryl

E3L053456
Internal ID: BDB053456
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB053456/BDB053456.sdf
Basic Properties
Compound ID
E3L053456
Internal ID
BDB053456
Molecular formula
C27H36N4O3
Molecular weight
464.610000
Exact mass
464.278741
XLogP
2.6319
TPSA
90.5400
HBA / HBD
4 / 3
Rotatable bonds
9
Heavy atoms / rings
34 / 3
Activity summary
Ki > 39000.00000000 nM
2 activity record(s) imported
InChIKey
SOWOWEPRDWOROA-PMOQBDJRSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(C)C
Aliases
BDBM50348196 (preferred) Me-Ala-Val-D-Pro-NHbenzhydryl (source_name) BDBM50348196 (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:BDBM50348196 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50348196 Open - 10.1016/j.bmcl.2011.05.049 PMID: 21680182
PubChem CID25241676 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)NC(c1ccccc1)c1ccccc1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053456/BDB053456.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053456/BDB053456.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053456/BDB053456.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053456/BDB053456.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053456/BDB053456.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50348196 Ki >56000 nM Low DOI: 10.1016/j.bmcl.2011.05.049
PMID: 21680182 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50348196 Ki >39000 nM Low DOI: 10.1016/j.bmcl.2011.05.049
PMID: 21680182 		1