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BDBM50468639

E3L057428
Internal ID: BDB057428
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB057428/BDB057428.sdf
Basic Properties
Compound ID
E3L057428
Internal ID
BDB057428
Molecular formula
C14H13ClN2O
Molecular weight
260.724000
Exact mass
260.071641
XLogP
3.5069
TPSA
34.8900
HBA / HBD
2 / 0
Rotatable bonds
2
Heavy atoms / rings
18 / 2
Activity summary
IC50 unknown 22300.00000000 nM
1 activity record(s) imported
InChIKey
ZQFLVBLKQSPDOE-CMDGGOBGSA-N
SMILES
Cc1nn(C(=O)/C=C/c2ccccc2)c(C)c1Cl
Aliases
BDBM50468639 (preferred) (E)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-phenylprop-2-en-1-one (source_name) BDBM50468639 (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:BDBM50468639 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50468639 Open - 10.1016/j.ejmech.2018.07.002 PMID: 30015078
PubChem CID132584225 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C(=O)/C=C/c2ccccc2)c(C)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057428/BDB057428.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057428/BDB057428.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057428/BDB057428.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057428/BDB057428.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057428/BDB057428.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50468639 IC50 22300 nM Low DOI: 10.1016/j.ejmech.2018.07.002
PMID: 30015078 		1