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BDBM57870

E3L003022
Internal ID: BDB003022
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003022/BDB003022.sdf
Basic Properties
Compound ID
E3L003022
Internal ID
BDB003022
Molecular formula
C24H23N2S2+
Molecular weight
403.596000
Exact mass
403.129717
XLogP
6.6009
TPSA
7.1200
HBA / HBD
3 / 0
Rotatable bonds
3
Heavy atoms / rings
28 / 5
Activity summary
IC50 > 100000.00000000 nM
2 activity record(s) imported
InChIKey
HYTRMIPQAWZIIM-UHFFFAOYSA-N
SMILES
CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2CC)Sc2ccc3sccc3c21
Aliases
BDBM57870 (preferred) 1-Ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]thieno[3,2-e][1,3]benzothiazole (source_name) BDBM57870 (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:BDBM57870 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM57870 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID4264364 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2CC)Sc2ccc3sccc3c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003022/BDB003022.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003022/BDB003022.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003022/BDB003022.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003022/BDB003022.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003022/BDB003022.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM57870 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM57870 IC50 >100000 nM Low DOI: 10.7270/Q2JS9NZB 1