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BDBM70693

E3L003362
Internal ID: BDB003362
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003362/BDB003362.sdf
Basic Properties
Compound ID
E3L003362
Internal ID
BDB003362
Molecular formula
C20H18N4O4
Molecular weight
378.388000
Exact mass
378.132805
XLogP
1.7641
TPSA
97.7100
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 8830.00000000 nM
2 activity record(s) imported
InChIKey
LKOXGENSQWFWJU-UHFFFAOYSA-N
SMILES
Cc1[nH]n(-c2ccccc2)c(=O)c1C=NNC(=O)C1COc2ccccc2O1
Aliases
BDBM70693 (preferred) N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (source_name) BDBM70693 (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:BDBM70693 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM70693 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID2837253 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1[nH]n(-c2ccccc2)c(=O)c1C=NNC(=O)C1COc2ccccc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003362/BDB003362.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003362/BDB003362.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003362/BDB003362.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003362/BDB003362.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003362/BDB003362.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM70693 IC50 8830 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM70693 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1