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BDBM55106

E3L003003
Internal ID: BDB003003
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003003/BDB003003.sdf
Basic Properties
Compound ID
E3L003003
Internal ID
BDB003003
Molecular formula
C13H9ClF3N3O4
Molecular weight
363.679000
Exact mass
363.023368
XLogP
3.4454
TPSA
85.6200
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
ABCRYGIZLVABPS-UHFFFAOYSA-N
SMILES
Cc1cc(NC(=O)NC2(C(F)(F)F)Oc3ccc(Cl)cc3O2)no1
Aliases
BDBM55106 (preferred) 1-[5-Chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(5-methyl-1,2-oxazol-3-yl)urea (source_name) BDBM55106 (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:BDBM55106 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM55106 Open - 10.7270/Q2HD7T4S
PubChem CID3244573 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(NC(=O)NC2(C(F)(F)F)Oc3ccc(Cl)cc3O2)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003003/BDB003003.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003003/BDB003003.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003003/BDB003003.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003003/BDB003003.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003003/BDB003003.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM55106 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1