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BDBM89492

E3L003995
Internal ID: BDB003995
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003995/BDB003995.sdf
Basic Properties
Compound ID
E3L003995
Internal ID
BDB003995
Molecular formula
C12H12ClNO5
Molecular weight
285.683000
Exact mass
285.040400
XLogP
1.9348
TPSA
77.3500
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
19 / 2
Activity summary
EC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
IDRVXUULWFWTEI-UHFFFAOYSA-N
SMILES
COc1cc(OC)c(C2=NOC(C(=O)O)C2)cc1Cl
Aliases
BDBM89492 (preferred) 3-(5-Chloro-2,4-dimethoxyphenyl)-4,5-dihydroisoxazole-5-carboxylic acid (source_name) BDBM89492 (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:BDBM89492 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM89492 Open - 10.7270/Q24F1PBG
PubChem CID2974597 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(OC)c(C2=NOC(C(=O)O)C2)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003995/BDB003995.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003995/BDB003995.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003995/BDB003995.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003995/BDB003995.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003995/BDB003995.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM89492 EC50 >100000 nM Low DOI: 10.7270/Q24F1PBG 1