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BDBM89494

E3L003997
Internal ID: BDB003997
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003997/BDB003997.sdf
Basic Properties
Compound ID
E3L003997
Internal ID
BDB003997
Molecular formula
C10H8ClNO3
Molecular weight
225.631000
Exact mass
225.019271
XLogP
1.9176
TPSA
58.8900
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
15 / 2
Activity summary
EC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
XBABASIBBODKAE-UHFFFAOYSA-N
SMILES
O=C(O)C1CC(c2ccccc2Cl)=NO1
Aliases
BDBM89494 (preferred) 3-(2-Chlorophenyl)-4,5-dihydroisoxazole-5-carboxylic acid (source_name) BDBM89494 (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:BDBM89494 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM89494 Open - 10.7270/Q24F1PBG
PubChem CID2962259 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C1CC(c2ccccc2Cl)=NO1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003997/BDB003997.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003997/BDB003997.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003997/BDB003997.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003997/BDB003997.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003997/BDB003997.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM89494 EC50 >100000 nM Low DOI: 10.7270/Q24F1PBG 1