< Back to small molecule database

BDBM59355

E3L003054
Internal ID: BDB003054
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003054/BDB003054.sdf
Basic Properties
Compound ID
E3L003054
Internal ID
BDB003054
Molecular formula
C22H24FN3O3
Molecular weight
397.450000
Exact mass
397.180170
XLogP
1.6715
TPSA
60.9300
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
QXCUWXQIHUUNJS-UHFFFAOYSA-N
SMILES
O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCN(c2ccccc2F)CC1
Aliases
BDBM59355 (preferred) 2-{3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl}-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3-dione (source_name) BDBM59355 (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:BDBM59355 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59355 Open - 10.7270/Q2HD7T4S
PubChem CID3240868 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCN(c2ccccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003054/BDB003054.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003054/BDB003054.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003054/BDB003054.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003054/BDB003054.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003054/BDB003054.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59355 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1