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BDBM83880

E3L003618
Internal ID: BDB003618
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003618/BDB003618.sdf
Basic Properties
Compound ID
E3L003618
Internal ID
BDB003618
Molecular formula
C15H10ClN5OS
Molecular weight
343.799000
Exact mass
343.029459
XLogP
3.4802
TPSA
65.2000
HBA / HBD
6 / 0
Rotatable bonds
4
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 8400.00000000 nM
2 activity record(s) imported
InChIKey
DXNMUBNAFDVBEY-UHFFFAOYSA-N
SMILES
Clc1ccccc1OCc1nn2c(-c3ccncc3)nnc2s1
Aliases
BDBM83880 (preferred) 6-[(2-Chlorophenoxy)methyl]-3-(4-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (source_name) BDBM83880 (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:BDBM83880 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83880 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID1234091 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1ccccc1OCc1nn2c(-c3ccncc3)nnc2s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003618/BDB003618.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003618/BDB003618.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003618/BDB003618.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003618/BDB003618.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003618/BDB003618.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83880 IC50 8400 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83880 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1