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Bestatin Methyl Ester

E3L049892
Internal ID: BDB049892
Activity data available Local docking-ready structure
Dock with Q13489 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB049892/BDB049892.sdf
Basic Properties
Compound ID
E3L049892
Internal ID
BDB049892
Molecular formula
C17H26N2O4
Molecular weight
322.405000
Exact mass
322.189257
XLogP
0.6212
TPSA
101.6500
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
23 / 1
Activity summary
IC50 unknown 690.00000000 nM
2 activity record(s) imported
InChIKey
WGNKTWBIPBOGLO-ILXRZTDVSA-N
SMILES
COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1
Aliases
BDBM50251279 (preferred) Bestatin Methyl Ester (source_name) BDBM50251279 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13489 BIRC3;API2;MIHC;RNF49
Baculoviral IAP repeat-containing protein 3		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50251279 medium
; target=Baculoviral IAP repeat-containing protein 3
Q13490 BIRC2;API1;MIHB;RNF48
Baculoviral IAP repeat-containing protein 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50251279 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50251279 Open - 10.1016/j.bmcl.2008.04.031; 10.1016/j.bmc.2008.02.024 PMID: 18448338; 18313309
PubChem CID9927170 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049892/BDB049892.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049892/BDB049892.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049892/BDB049892.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049892/BDB049892.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049892/BDB049892.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50251279 IC50 690 nM Moderate DOI: 10.1016/j.bmc.2008.02.024
PMID: 18313309 		1
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM50251279 IC50 690 nM Moderate DOI: 10.1016/j.bmcl.2008.04.031
PMID: 18448338 		1