< Back to small molecule database

BDBM237651

E3L011533
Internal ID: BDB011533
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011533/BDB011533.sdf
Basic Properties
Compound ID
E3L011533
Internal ID
BDB011533
Molecular formula
C24H28N4O4
Molecular weight
436.512000
Exact mass
436.211055
XLogP
1.6139
TPSA
90.9800
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 1121.00000000 nM
2 activity record(s) imported
InChIKey
FJKGNKQMJJKBRW-YJBOKZPZSA-N
SMILES
CCN1C(=O)Cc2c(CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)COc4ccccc43)cccc21
Aliases
BDBM237651 (preferred) (S)-N-((S)-5-((1-Ethyl-2-oxoindolin-4-yl)methyl)-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]oxazepin-3-yl)-2-(methylamino)propanamide (source_name) BDBM237651 (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:BDBM237651 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM237651 Open - 10.7270/Q2X92968
PubChem CID73055432 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1C(=O)Cc2c(CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)COc4ccccc43)cccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011533/BDB011533.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011533/BDB011533.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011533/BDB011533.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011533/BDB011533.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011533/BDB011533.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237651 IC50 >54800 nM Low DOI: 10.7270/Q2X92968 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237651 IC50 1121 nM Low DOI: 10.7270/Q2X92968 1