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BDBM64786

E3L003257
Internal ID: BDB003257
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003257/BDB003257.sdf
Basic Properties
Compound ID
E3L003257
Internal ID
BDB003257
Molecular formula
C14H12N4OS2
Molecular weight
316.411000
Exact mass
316.045253
XLogP
3.5088
TPSA
59.0700
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 10800.00000000 nM
2 activity record(s) imported
InChIKey
FXZNHTKAOTUVHO-UHFFFAOYSA-N
SMILES
COc1ccc(NC(=S)Nc2ccc3nsnc3c2)cc1
Aliases
BDBM64786 (preferred) N-2,1,3-benzothiadiazol-5-yl-N'-(4-methoxyphenyl)thiourea (source_name) BDBM64786 (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:BDBM64786 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM64786 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID753169 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(NC(=S)Nc2ccc3nsnc3c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003257/BDB003257.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003257/BDB003257.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003257/BDB003257.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003257/BDB003257.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003257/BDB003257.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM64786 IC50 10800 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM64786 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1