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BDBM50465642

E3L057296
Internal ID: BDB057296
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB057296/BDB057296.sdf
Basic Properties
Compound ID
E3L057296
Internal ID
BDB057296
Molecular formula
C20H28N6O3
Molecular weight
400.483000
Exact mass
400.222289
XLogP
1.5438
TPSA
113.2500
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
29 / 3
Activity summary
Kd unknown 1000.00000000 nM
1 activity record(s) imported
InChIKey
ACHPYIQTTPANDJ-BPUTZDHNSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccccn2)no1)C(C)C
Aliases
BDBM50465642 (preferred) (2S)-2-(methylamino)-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-2-yl]propanamide (source_name) BDBM50465642 (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:BDBM50465642 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50465642 Open - 10.1021/acs.jmedchem.8b00810 PMID: 29940121
PubChem CID145987993 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]1c1nc(-c2ccccn2)no1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057296/BDB057296.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057296/BDB057296.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057296/BDB057296.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057296/BDB057296.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057296/BDB057296.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50465642 Kd 1000 nM Moderate DOI: 10.1021/acs.jmedchem.8b00810
PMID: 29940121 		1