< Back to small molecule database

BDBM44279

E3L002323
Internal ID: BDB002323
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002323/BDB002323.sdf
Basic Properties
Compound ID
E3L002323
Internal ID
BDB002323
Molecular formula
C20H29N3O4
Molecular weight
375.469000
Exact mass
375.215806
XLogP
1.2088
TPSA
101.7300
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
27 / 2
Activity summary
IC50 unknown 1600.00000000 nM
2 activity record(s) imported
InChIKey
BZRZRUVRSNGCQS-BHYGNILZSA-N
SMILES
CC(C)[C@@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
Aliases
BDBM44279 (preferred) (phenylmethyl) (2S)-1-[(2R)-2-[[(2S)-2-azanylpropanoyl]amino]-3-methyl-butanoyl]pyrrolidine-2-carboxylate;2,2,2-tris(fluoranyl)ethanoic acid (source_name) BDBM44279 (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:BDBM44279 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44279 Open - 10.7270/Q2FN14KV; 10.7270/Q29W0CWK
PubChem CID25241684 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)OCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002323/BDB002323.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002323/BDB002323.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002323/BDB002323.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002323/BDB002323.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002323/BDB002323.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44279 IC50 1600 nM Low DOI: 10.7270/Q29W0CWK 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44279 IC50 23600 nM Low DOI: 10.7270/Q2FN14KV 1