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BDBM51840

E3L002958
Internal ID: BDB002958
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002958/BDB002958.sdf
Basic Properties
Compound ID
E3L002958
Internal ID
BDB002958
Molecular formula
C24H27N2S+
Molecular weight
375.561000
Exact mass
375.188946
XLogP
6.0031
TPSA
7.1200
HBA / HBD
2 / 0
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 23900.00000000 nM
2 activity record(s) imported
InChIKey
LHQFSVNOINPHTO-UHFFFAOYSA-N
SMILES
CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2CC)Sc2cc(C)c(C)cc21
Aliases
BDBM51840 (preferred) 3-Ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5,6-dimethyl-1,3-benzothiazole (source_name) BDBM51840 (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:BDBM51840 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM51840 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID3146449 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)Sc2cc(C)c(C)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002958/BDB002958.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002958/BDB002958.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002958/BDB002958.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002958/BDB002958.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002958/BDB002958.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM51840 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM51840 IC50 23900 nM Low DOI: 10.7270/Q2JS9NZB 1