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BDBM83893

E3L003631
Internal ID: BDB003631
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003631/BDB003631.sdf
Basic Properties
Compound ID
E3L003631
Internal ID
BDB003631
Molecular formula
C13H13N3O2
Molecular weight
243.266000
Exact mass
243.100777
XLogP
2.1147
TPSA
53.0800
HBA / HBD
4 / 0
Rotatable bonds
1
Heavy atoms / rings
18 / 4
Activity summary
IC50 unknown 22400.00000000 nM
2 activity record(s) imported
InChIKey
XUEPYELDAHBGCR-UHFFFAOYSA-N
SMILES
COn1c2c(c3c4nonc4ccc31)CCCC2
Aliases
BDBM83893 (preferred) 6-methoxy-7,8,9,10-tetrahydro-6H-[1,2,5]oxadiazolo[3,4-c]carbazole (source_name) BDBM83893 (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:BDBM83893 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83893 Open - 10.7270/Q2JS9NZB; 10.7270/Q2SB447H
PubChem CID726977 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COn1c2c(c3c4nonc4ccc31)CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003631/BDB003631.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003631/BDB003631.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003631/BDB003631.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003631/BDB003631.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003631/BDB003631.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83893 IC50 22400 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83893 EC50 >100000 nM Low DOI: 10.7270/Q2SB447H 1