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3,6-Bis(furan-2-yl)-1,2,4,5-tetrazine

E3L002987
Internal ID: BDB002987
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002987/BDB002987.sdf
Basic Properties
Compound ID
E3L002987
Internal ID
BDB002987
Molecular formula
C10H6N4O2
Molecular weight
214.184000
Exact mass
214.049075
XLogP
1.7866
TPSA
77.8400
HBA / HBD
6 / 0
Rotatable bonds
2
Heavy atoms / rings
16 / 3
Activity summary
IC50 unknown 15800.00000000 nM
2 activity record(s) imported
InChIKey
WBVSZPHBBYURDY-UHFFFAOYSA-N
SMILES
c1coc(-c2nnc(-c3ccco3)nn2)c1
Aliases
BDBM53174 (preferred) 3,6-Bis(furan-2-yl)-1,2,4,5-tetrazine (source_name) BDBM53174 (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:BDBM53174 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM53174 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID2554659 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1coc(-c2nnc(-c3ccco3)nn2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002987/BDB002987.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002987/BDB002987.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002987/BDB002987.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002987/BDB002987.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002987/BDB002987.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM53174 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM53174 IC50 15800 nM Low DOI: 10.7270/Q2JS9NZB 1