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BDBM42151

E3L002109
Internal ID: BDB002109
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002109/BDB002109.sdf
Basic Properties
Compound ID
E3L002109
Internal ID
BDB002109
Molecular formula
C15H14N2O3
Molecular weight
270.288000
Exact mass
270.100442
XLogP
2.4550
TPSA
63.4500
HBA / HBD
4 / 0
Rotatable bonds
0
Heavy atoms / rings
20 / 4
Activity summary
IC50 unknown 18100.00000000 nM
2 activity record(s) imported
InChIKey
CSPAZJUKGODKGZ-NEPJUHHUSA-N
SMILES
O=C1C2=C(c3ccccc31)[N+](=O)[C@@H]1CCCC[C@@H]1N2[O-]
Aliases
BDBM42151 (preferred) (5aR,9aS)-10-oxido-5-oxo-5a,6,7,8,9,9a-hexahydroindeno[1,2-b]quinoxalin-5-ium-11-one (source_name) BDBM42151 (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:BDBM42151 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM42151 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID1886595 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C2=C(c3ccccc31)[N+](=O)[C@@H]1CCCC[C@@H]1N2[O-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002109/BDB002109.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002109/BDB002109.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002109/BDB002109.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002109/BDB002109.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002109/BDB002109.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM42151 IC50 18100 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM42151 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1