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BDBM59391

E3L003090
Internal ID: BDB003090
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003090/BDB003090.sdf
Basic Properties
Compound ID
E3L003090
Internal ID
BDB003090
Molecular formula
C19H17FN2O2
Molecular weight
324.355000
Exact mass
324.127406
XLogP
2.9036
TPSA
41.9000
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
JHUODAGHIWWATE-UHFFFAOYSA-N
SMILES
O=C(C1CC(c2ccc(F)cc2)=NO1)N1CCc2ccccc2C1
Aliases
BDBM59391 (preferred) 3,4-dihydro-1H-isoquinolin-2-yl-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone (source_name) BDBM59391 (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:BDBM59391 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59391 Open - 10.7270/Q2HD7T4S
PubChem CID5309929 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(C1CC(c2ccc(F)cc2)=NO1)N1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003090/BDB003090.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003090/BDB003090.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003090/BDB003090.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003090/BDB003090.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003090/BDB003090.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59391 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1