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BDBM17340

E3L000238
Internal ID: BDB000238
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB000238/BDB000238.sdf
Basic Properties
Compound ID
E3L000238
Internal ID
BDB000238
Molecular formula
C17H26N4O5
Molecular weight
366.418000
Exact mass
366.190320
XLogP
0.9144
TPSA
138.7600
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
26 / 2
Activity summary
Kd unknown 300000.00000000 nM
1 activity record(s) imported
InChIKey
SUQGGVCQFAQUEH-URBCHYCLSA-N
SMILES
CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1coc([C@H](C)N)n1)C(=O)O
Aliases
BDBM17340 (preferred) (2S,3R)-2-{[(2S)-1-({2-[(1S)-1-aminoethyl]-1,3-oxazol-4-yl}carbonyl)pyrrolidin-2-yl]formamido}-3-methylpentanoic acid (source_name) BDBM17340 (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:BDBM17340 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM17340 Open - 10.1016/j.bmc.2007.02.010 PMID: 17336535
PubChem CID23647738 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]1CCCN1C(=O)c1coc([C@H](C)N)n1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000238/BDB000238.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000238/BDB000238.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000238/BDB000238.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000238/BDB000238.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000238/BDB000238.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM17340 Kd 300000 nM Low DOI: 10.1016/j.bmc.2007.02.010
PMID: 17336535 		1