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BDBM65576

E3L003272
Internal ID: BDB003272
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003272/BDB003272.sdf
Basic Properties
Compound ID
E3L003272
Internal ID
BDB003272
Molecular formula
C17H12N2O3
Molecular weight
292.294000
Exact mass
292.084792
XLogP
3.4578
TPSA
72.5700
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 56600.00000000 nM
2 activity record(s) imported
InChIKey
VJSJUYNSLDYXSM-WOJGMQOQSA-N
SMILES
O=C1C([N+](=O)[O-])=CC=CC1/C=N/c1cccc2ccccc12
Aliases
BDBM65576 (preferred) BDBM65576 (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:BDBM65576 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM65576 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C([N+](=O)[O-])=CC=CC1/C=N/c1cccc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003272/BDB003272.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003272/BDB003272.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003272/BDB003272.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003272/BDB003272.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003272/BDB003272.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM65576 IC50 56600 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM65576 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1