< Back to small molecule database

BDBM44313

E3L002357
Internal ID: BDB002357
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002357/BDB002357.sdf
Basic Properties
Compound ID
E3L002357
Internal ID
BDB002357
Molecular formula
C21H32N4O3
Molecular weight
388.512000
Exact mass
388.247441
XLogP
0.6528
TPSA
113.3200
HBA / HBD
4 / 4
Rotatable bonds
7
Heavy atoms / rings
28 / 2
Activity summary
IC50 unknown 3300.00000000 nM
2 activity record(s) imported
InChIKey
LAADEPLURXEMDZ-KWDCGLPISA-N
SMILES
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)NC1CCc2ccccc2C1
Aliases
BDBM44313 (preferred) (2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-[(1S)-2-keto-1-methyl-2-(tetralin-2-ylamino)ethyl]-3-methyl-butyramide;formic acid (source_name) BDBM44313 (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:BDBM44313 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44313 Open - 10.7270/Q2FN14KV; 10.7270/Q29W0CWK
PubChem CID44182212 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)N[C@@H](C)C(=O)NC1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002357/BDB002357.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002357/BDB002357.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002357/BDB002357.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002357/BDB002357.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002357/BDB002357.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44313 IC50 6000 nM Low DOI: 10.7270/Q2FN14KV 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44313 IC50 3300 nM Low DOI: 10.7270/Q29W0CWK 1