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BDBM89496

E3L003999
Internal ID: BDB003999
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003999/BDB003999.sdf
Basic Properties
Compound ID
E3L003999
Internal ID
BDB003999
Molecular formula
C10H7ClFNO3
Molecular weight
243.621000
Exact mass
243.009849
XLogP
2.0567
TPSA
58.8900
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
16 / 2
Activity summary
EC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
KIWWDOKNJZYHSY-UHFFFAOYSA-N
SMILES
O=C(O)C1CC(c2c(F)cccc2Cl)=NO1
Aliases
BDBM89496 (preferred) 3-(2-Chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid (source_name) BDBM89496 (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:BDBM89496 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM89496 Open - 10.7270/Q24F1PBG
PubChem CID2962193 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C1CC(c2c(F)cccc2Cl)=NO1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003999/BDB003999.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003999/BDB003999.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003999/BDB003999.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003999/BDB003999.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003999/BDB003999.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM89496 EC50 >100000 nM Low DOI: 10.7270/Q24F1PBG 1