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BDBM44294

E3L002338
Internal ID: BDB002338
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002338/BDB002338.sdf
Basic Properties
Compound ID
E3L002338
Internal ID
BDB002338
Molecular formula
C24H34N4O5
Molecular weight
458.559000
Exact mass
458.252920
XLogP
0.8270
TPSA
116.8400
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 1800.00000000 nM
2 activity record(s) imported
InChIKey
CUIUOWXBMOEDGZ-RZTOKTMZSA-N
SMILES
CN[C@@H](C)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCC[C@H]1C(=O)NC1CCCc2ccccc21
Aliases
BDBM44294 (preferred) formic acid;(3S)-4-keto-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-[(2S)-2-(tetralin-1-ylcarbamoyl)pyrrolidino]butyric acid methyl ester (source_name) BDBM44294 (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:BDBM44294 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44294 Open - 10.7270/Q2FN14KV; 10.7270/Q29W0CWK
PubChem CID44182159 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](CC(=O)OC)C(=O)N1CCC[C@H]1C(=O)NC1CCCc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002338/BDB002338.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002338/BDB002338.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002338/BDB002338.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002338/BDB002338.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002338/BDB002338.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44294 IC50 1800 nM Low DOI: 10.7270/Q29W0CWK 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44294 IC50 14500 nM Low DOI: 10.7270/Q2FN14KV 1