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BDBM32329

E3L001556
Internal ID: BDB001556
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001556/BDB001556.sdf
Basic Properties
Compound ID
E3L001556
Internal ID
BDB001556
Molecular formula
C22H23N2S2+
Molecular weight
379.574000
Exact mass
379.129717
XLogP
6.0856
TPSA
7.1200
HBA / HBD
3 / 0
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 19400.00000000 nM
2 activity record(s) imported
InChIKey
DGBHUSPLAMIWPQ-UHFFFAOYSA-N
SMILES
CCN1/C(=C/C(C)=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21
Aliases
BDBM32329 (preferred) 3-Ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole (source_name) BDBM32329 (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:BDBM32329 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32329 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID18296 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1/C(=C/C(C)=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001556/BDB001556.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001556/BDB001556.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001556/BDB001556.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001556/BDB001556.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001556/BDB001556.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM32329 IC50 51200 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM32329 IC50 19400 nM Low DOI: 10.7270/Q2JS9NZB 1