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BDBM46189

E3L002879
Internal ID: BDB002879
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002879/BDB002879.sdf
Basic Properties
Compound ID
E3L002879
Internal ID
BDB002879
Molecular formula
C20H18N4O4
Molecular weight
378.388000
Exact mass
378.132805
XLogP
3.9177
TPSA
102.4200
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 52000.00000000 nM
2 activity record(s) imported
InChIKey
KKWJOTGFSWWYJO-UHFFFAOYSA-N
SMILES
COCCNC(=O)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
Aliases
BDBM46189 (preferred) 1-[2,3-Bis(furan-2-yl)quinoxalin-6-yl]-3-(2-methoxyethyl)urea (source_name) BDBM46189 (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:BDBM46189 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM46189 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID3157647 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCNC(=O)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002879/BDB002879.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002879/BDB002879.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002879/BDB002879.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002879/BDB002879.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002879/BDB002879.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM46189 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM46189 IC50 52000 nM Low DOI: 10.7270/Q2JS9NZB 1