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2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetic acid

E3L003076
Internal ID: BDB003076
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003076/BDB003076.sdf
Basic Properties
Compound ID
E3L003076
Internal ID
BDB003076
Molecular formula
C11H11NO4
Molecular weight
221.212000
Exact mass
221.068808
XLogP
1.1692
TPSA
75.6300
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
16 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
RXCSQRXSUWWVCV-UHFFFAOYSA-N
SMILES
Cc1ccc2c(c1)NC(=O)C(CC(=O)O)O2
Aliases
BDBM59377 (preferred) 2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetic acid (source_name) BDBM59377 (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:BDBM59377 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59377 Open - 10.7270/Q2HD7T4S
PubChem CID5307534 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2c(c1)NC(=O)C(CC(=O)O)O2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003076/BDB003076.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003076/BDB003076.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003076/BDB003076.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003076/BDB003076.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003076/BDB003076.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59377 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1