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BDBM72507

E3L003426
Internal ID: BDB003426
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003426/BDB003426.sdf
Basic Properties
Compound ID
E3L003426
Internal ID
BDB003426
Molecular formula
C7H3Cl2N3S2
Molecular weight
264.162000
Exact mass
262.914544
XLogP
3.1388
TPSA
38.1400
HBA / HBD
5 / 0
Rotatable bonds
1
Heavy atoms / rings
14 / 2
Activity summary
IC50 unknown 14300.00000000 nM
2 activity record(s) imported
InChIKey
WMFVRSWPSFMZFZ-XFFZJAGNSA-N
SMILES
Clc1ccc(/N=c2\ssnc2Cl)nc1
Aliases
BDBM72507 (preferred) BDBM72507 (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:BDBM72507 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM72507 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1ccc(/N=c2\ssnc2Cl)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003426/BDB003426.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003426/BDB003426.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003426/BDB003426.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003426/BDB003426.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003426/BDB003426.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM72507 IC50 14300 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM72507 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1