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BDBM39715

E3L001982
Internal ID: BDB001982
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB001982/BDB001982.sdf
Basic Properties
Compound ID
E3L001982
Internal ID
BDB001982
Molecular formula
C22H19FN2O2
Molecular weight
362.404000
Exact mass
362.143056
XLogP
4.3245
TPSA
41.9000
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
DCNVMDHMCDHTGU-RRHLHDAOSA-N
SMILES
CN1/C(=C\C=C2\N=C(c3ccc(F)cc3)OC2=O)C(C)(C)c2ccccc21
Aliases
BDBM39715 (preferred) (4E)-2-(4-fluorophenyl)-4-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-oxazol-5-one (source_name) BDBM39715 (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:BDBM39715 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM39715 Open - 10.7270/Q2HD7T4S
PubChem CID2557934 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1/C(=C\C=C2\N=C(c3ccc(F)cc3)OC2=O)C(C)(C)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001982/BDB001982.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001982/BDB001982.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001982/BDB001982.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001982/BDB001982.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001982/BDB001982.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM39715 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1