< Back to small molecule database

BDBM59432

E3L003131
Internal ID: BDB003131
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003131/BDB003131.sdf
Basic Properties
Compound ID
E3L003131
Internal ID
BDB003131
Molecular formula
C17H18N2O3
Molecular weight
298.342000
Exact mass
298.131742
XLogP
2.4098
TPSA
73.9100
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
22 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
ILYDWFYOPBSMEV-UHFFFAOYSA-N
SMILES
COc1ccc(C(N)=NOC(=O)Cc2ccc(C)cc2)cc1
Aliases
BDBM59432 (preferred) [[Amino-(4-methoxyphenyl)methylidene]amino] 2-(4-methylphenyl)acetate (source_name) BDBM59432 (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:BDBM59432 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59432 Open - 10.7270/Q2HD7T4S
PubChem CID2944377 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(N)=NOC(=O)Cc2ccc(C)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003131/BDB003131.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003131/BDB003131.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003131/BDB003131.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003131/BDB003131.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003131/BDB003131.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59432 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1