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BDBM59357

E3L003056
Internal ID: BDB003056
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003056/BDB003056.sdf
Basic Properties
Compound ID
E3L003056
Internal ID
BDB003056
Molecular formula
C15H15NO5
Molecular weight
289.287000
Exact mass
289.095023
XLogP
2.2131
TPSA
96.6100
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
21 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
CILFZGCNSJVUNB-UHFFFAOYSA-N
SMILES
Cc1cc2oc(=O)cc(C)c2cc1NC(=O)CCC(=O)O
Aliases
BDBM59357 (preferred) 4-[(4,7-dimethyl-2-oxo-2H-chromen-6-yl)amino]-4-oxobutanoic acid (source_name) BDBM59357 (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:BDBM59357 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59357 Open - 10.7270/Q2HD7T4S
PubChem CID875166 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2oc(=O)cc(C)c2cc1NC(=O)CCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003056/BDB003056.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003056/BDB003056.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003056/BDB003056.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003056/BDB003056.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003056/BDB003056.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59357 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1