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BDBM65465

E3L003268
Internal ID: BDB003268
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003268/BDB003268.sdf
Basic Properties
Compound ID
E3L003268
Internal ID
BDB003268
Molecular formula
C24H30N4S2
Molecular weight
438.666000
Exact mass
438.191189
XLogP
5.8673
TPSA
48.9800
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 43600.00000000 nM
2 activity record(s) imported
InChIKey
ZMECXCUFCNSLRG-UHFFFAOYSA-N
SMILES
Cc1ccc2nc(-c3ccc(NC(=S)NC4CC(C)(C)NC(C)(C)C4)cc3)sc2c1
Aliases
BDBM65465 (preferred) 1-[4-(6-Methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (source_name) BDBM65465 (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:BDBM65465 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM65465 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID2483623 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2nc(-c3ccc(NC(=S)NC4CC(C)(C)NC(C)(C)C4)cc3)sc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003268/BDB003268.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003268/BDB003268.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003268/BDB003268.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003268/BDB003268.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003268/BDB003268.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM65465 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM65465 IC50 43600 nM Low DOI: 10.7270/Q2JS9NZB 1