< Back to small molecule database

BDBM61728

E3L003244
Internal ID: BDB003244
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003244/BDB003244.sdf
Basic Properties
Compound ID
E3L003244
Internal ID
BDB003244
Molecular formula
C11H6N2O3S2
Molecular weight
278.314000
Exact mass
277.981984
XLogP
2.5633
TPSA
72.2000
HBA / HBD
6 / 1
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
EC50 unknown 22800.00000000 nM
2 activity record(s) imported
InChIKey
VFHPAWYPWGGPTF-UHFFFAOYSA-N
SMILES
O=C(Nc1nc2ccsc2c(=O)s1)c1ccco1
Aliases
BDBM61728 (preferred) N-(4-oxo-2-thieno[3,2-d][1,3]thiazinyl)-2-furancarboxamide (source_name) BDBM61728 (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:BDBM61728 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM61728 Open - 10.7270/Q29C6VXX; 10.7270/Q2SB447H
PubChem CID2810061 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1nc2ccsc2c(=O)s1)c1ccco1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003244/BDB003244.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003244/BDB003244.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003244/BDB003244.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003244/BDB003244.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003244/BDB003244.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM61728 EC50 22800 nM Low DOI: 10.7270/Q29C6VXX 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM61728 EC50 >100000 nM Low DOI: 10.7270/Q2SB447H 1