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BDBM50251295

E3L049901
Internal ID: BDB049901
Activity data available Local docking-ready structure
Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB049901/BDB049901.sdf
Basic Properties
Compound ID
E3L049901
Internal ID
BDB049901
Molecular formula
C16H30N2O5
Molecular weight
330.425000
Exact mass
330.215472
XLogP
1.7823
TPSA
104.7300
HBA / HBD
5 / 3
Rotatable bonds
9
Heavy atoms / rings
23 / 0
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
SSLGWMMLEYMVQE-DGCLKSJQSA-N
SMILES
CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)OC)C(C)(C)C
Aliases
BDBM50251295 (preferred) N-[(R)-3-Hydroxycarbamoyl-2-pentylpropanoyl]-L-tert-leucine methyl ester (source_name) BDBM50251295 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13490 BIRC2;API1;MIHB;RNF48
Baculoviral IAP repeat-containing protein 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50251295 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50251295 Open - 10.1016/j.bmc.2008.02.024 PMID: 18313309
PubChem CID44567568 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)OC)C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049901/BDB049901.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049901/BDB049901.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049901/BDB049901.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049901/BDB049901.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049901/BDB049901.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50251295 IC50 >20000 nM Low DOI: 10.1016/j.bmc.2008.02.024
PMID: 18313309 		1