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BDBM80137

E3L003597
Internal ID: BDB003597
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003597/BDB003597.sdf
Basic Properties
Compound ID
E3L003597
Internal ID
BDB003597
Molecular formula
C10H8FNO3
Molecular weight
209.176000
Exact mass
209.048821
XLogP
1.4033
TPSA
58.8900
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
15 / 2
Activity summary
EC50 unknown 1450.00000000 nM
5 activity record(s) imported
InChIKey
PBZBMHSUDXPYCP-UHFFFAOYSA-N
SMILES
O=C(O)C1CC(c2ccc(F)cc2)=NO1
Aliases
BDBM80137 (preferred) 3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid (source_name) BDBM80137 (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:BDBM80137 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM80137 Open - 10.7270/Q29C6VXX; 10.7270/Q2SB447H; 10.7270/Q24F1PBG
PubChem CID2981857 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C1CC(c2ccc(F)cc2)=NO1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003597/BDB003597.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003597/BDB003597.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003597/BDB003597.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003597/BDB003597.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003597/BDB003597.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM80137 EC50 6390 nM Low DOI: 10.7270/Q24F1PBG 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM80137 EC50 1450 nM Low DOI: 10.7270/Q29C6VXX 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM80137 EC50 >99000 nM Low DOI: 10.7270/Q24F1PBG 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM80137 EC50 3860 nM Low DOI: 10.7270/Q24F1PBG 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM80137 EC50 >100000 nM Low DOI: 10.7270/Q2SB447H 1