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10-(4-Chlorophenyl)[1,3]thiazolo[3,2-a]perimidine

E3L002111
Internal ID: BDB002111
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002111/BDB002111.sdf
Basic Properties
Compound ID
E3L002111
Internal ID
BDB002111
Molecular formula
C19H11ClN2S
Molecular weight
334.831000
Exact mass
334.033147
XLogP
6.0461
TPSA
15.6000
HBA / HBD
3 / 0
Rotatable bonds
1
Heavy atoms / rings
23 / 5
Activity summary
IC50 unknown 17900.00000000 nM
2 activity record(s) imported
InChIKey
QRFUTURFHZKKPS-UHFFFAOYSA-N
SMILES
Clc1ccc(C2=CSC3=Nc4cccc5cccc(c45)N23)cc1
Aliases
BDBM42197 (preferred) 10-(4-Chlorophenyl)[1,3]thiazolo[3,2-a]perimidine (source_name) BDBM42197 (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:BDBM42197 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM42197 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID1818715 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1ccc(C2=CSC3=Nc4cccc5cccc(c45)N23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002111/BDB002111.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002111/BDB002111.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002111/BDB002111.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002111/BDB002111.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002111/BDB002111.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM42197 IC50 17900 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM42197 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1