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BDBM80343

E3L003601
Internal ID: BDB003601
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003601/BDB003601.sdf
Basic Properties
Compound ID
E3L003601
Internal ID
BDB003601
Molecular formula
C5H3ClN4OS2
Molecular weight
234.693000
Exact mass
233.943680
XLogP
1.7818
TPSA
64.1700
HBA / HBD
7 / 0
Rotatable bonds
1
Heavy atoms / rings
13 / 2
Activity summary
IC50 unknown 16000.00000000 nM
2 activity record(s) imported
InChIKey
QXJVAZJQJDPXQL-UHFFFAOYSA-N
SMILES
Cc1nnc(N=c2ssnc2Cl)o1
Aliases
BDBM80343 (preferred) 4-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)-5-dithiazolimine (source_name) BDBM80343 (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:BDBM80343 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM80343 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID44143153 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nnc(N=c2ssnc2Cl)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003601/BDB003601.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003601/BDB003601.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003601/BDB003601.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003601/BDB003601.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003601/BDB003601.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM80343 IC50 16000 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM80343 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1