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BDBM59367

E3L003066
Internal ID: BDB003066
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003066/BDB003066.sdf
Basic Properties
Compound ID
E3L003066
Internal ID
BDB003066
Molecular formula
C16H16ClNO3
Molecular weight
305.761000
Exact mass
305.081871
XLogP
3.1582
TPSA
58.5600
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
21 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
ZHSHDYJFLJZQHK-UHFFFAOYSA-N
SMILES
Cc1cc(Cl)ccc1OCC(=O)Nc1ccccc1CO
Aliases
BDBM59367 (preferred) 2-(4-chloro-2-methylphenoxy)-N-[2-(hydroxymethyl)phenyl]acetamide (source_name) BDBM59367 (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:BDBM59367 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59367 Open - 10.7270/Q2HD7T4S
PubChem CID879655 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Cl)ccc1OCC(=O)Nc1ccccc1CO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003066/BDB003066.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003066/BDB003066.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003066/BDB003066.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003066/BDB003066.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003066/BDB003066.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59367 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1