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Me-Ala-Leu-Pro-NHbenzhydryl

E3L002335
Internal ID: BDB002335
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002335/BDB002335.sdf
Basic Properties
Compound ID
E3L002335
Internal ID
BDB002335
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 350.00000000 nM
4 activity record(s) imported
InChIKey
SNCOENIEQCFFEY-OYDLWJJNSA-N
SMILES
CN[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1
Aliases
BDBM44291 (preferred) Me-Ala-Leu-Pro-NHbenzhydryl (source_name) BDBM44291 (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:BDBM44291 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44291 Open - 10.1016/j.bmcl.2011.05.049; 10.7270/Q2FN14KV; 10.7270/Q29W0CWK PMID: 21680182
PubChem CID44182153 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](CC(C)C)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/BDB002335/BDB002335.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002335/BDB002335.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002335/BDB002335.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002335/BDB002335.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002335/BDB002335.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44291 IC50 8500 nM Low DOI: 10.7270/Q2FN14KV 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44291 IC50 2200 nM Low DOI: 10.7270/Q29W0CWK 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44291 Ki 350 nM Moderate DOI: 10.1016/j.bmcl.2011.05.049
PMID: 21680182 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44291 Ki 1670 nM Low DOI: 10.1016/j.bmcl.2011.05.049
PMID: 21680182 		1