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BDBM44366

E3L002410
Internal ID: BDB002410
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002410/BDB002410.sdf
Basic Properties
Compound ID
E3L002410
Internal ID
BDB002410
Molecular formula
C23H34N4O3
Molecular weight
414.550000
Exact mass
414.263091
XLogP
1.6592
TPSA
104.5300
HBA / HBD
4 / 3
Rotatable bonds
6
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 27300.00000000 nM
1 activity record(s) imported
InChIKey
SFRVYPIUUWBYMW-BOOBWOIWSA-N
SMILES
CC(C)[C@H](NC(=O)[C@@H](C)N)C(=O)N1CCC[C@H]1C(=O)NC1CCCc2ccccc21
Aliases
BDBM44366 (preferred) (2S)-1-[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-methyl-butanoyl]-N-tetralin-1-yl-pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (source_name) BDBM44366 (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:BDBM44366 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44366 Open - 10.7270/Q29W0CWK
PubChem CID25241699 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@H](NC(=O)[C@@H](C)N)C(=O)N1CCC[C@H]1C(=O)NC1CCCc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002410/BDB002410.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002410/BDB002410.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002410/BDB002410.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002410/BDB002410.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002410/BDB002410.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44366 IC50 27300 nM Low DOI: 10.7270/Q29W0CWK 1