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BDBM49246

E3L002923
Internal ID: BDB002923
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002923/BDB002923.sdf
Basic Properties
Compound ID
E3L002923
Internal ID
BDB002923
Molecular formula
C17H17NO3
Molecular weight
283.327000
Exact mass
283.120843
XLogP
3.6845
TPSA
58.8900
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
21 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
UIJGBRZBYPHSNM-UHFFFAOYSA-N
SMILES
COc1cccc(C(=O)CC=Nc2cc(C)ccc2O)c1
Aliases
BDBM49246 (preferred) (E)-3-(2-hydroxy-5-methylanilino)-1-(3-methoxyphenyl)-2-propen-1-one (source_name) BDBM49246 (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:BDBM49246 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM49246 Open - 10.7270/Q2HD7T4S
PubChem CID91896793 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(C(=O)CC=Nc2cc(C)ccc2O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002923/BDB002923.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002923/BDB002923.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002923/BDB002923.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002923/BDB002923.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002923/BDB002923.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM49246 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1