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BDBM59488

E3L003187
Internal ID: BDB003187
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003187/BDB003187.sdf
Basic Properties
Compound ID
E3L003187
Internal ID
BDB003187
Molecular formula
C19H22FN3O
Molecular weight
327.403000
Exact mass
327.174691
XLogP
3.7422
TPSA
35.5800
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
XVPAXABLDFKCJC-UHFFFAOYSA-N
SMILES
CCc1ccc(NC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
Aliases
BDBM59488 (preferred) N-(4-ethylphenyl)-4-(4-fluorophenyl)piperazine-1-carboxamide (source_name) BDBM59488 (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:BDBM59488 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59488 Open - 10.7270/Q2HD7T4S
PubChem CID6467355 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(NC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003187/BDB003187.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003187/BDB003187.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003187/BDB003187.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003187/BDB003187.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003187/BDB003187.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59488 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1