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BDBM50118591

E3L046019
Internal ID: BDB046019
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB046019/BDB046019.sdf
Basic Properties
Compound ID
E3L046019
Internal ID
BDB046019
Molecular formula
C11H11NO4
Molecular weight
221.212000
Exact mass
221.068808
XLogP
1.2728
TPSA
68.1200
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
16 / 2
Activity summary
EC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
HSCXSJZYFWHROH-UHFFFAOYSA-N
SMILES
COc1ccc(C2=NOC(C(=O)O)C2)cc1
Aliases
BDBM50118591 (preferred) 3-(4-Methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid (source_name) BDBM50118591 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14727 APAF1;KIAA0413
Apoptotic protease-activating factor 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50118591 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50118591 Open - 10.7270/Q24F1PBG
PubChem CID2978440 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C2=NOC(C(=O)O)C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046019/BDB046019.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046019/BDB046019.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046019/BDB046019.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046019/BDB046019.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046019/BDB046019.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM50118591 EC50 >100000 nM Low DOI: 10.7270/Q24F1PBG 1