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BDBM84006

E3L003743
Internal ID: BDB003743
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003743/BDB003743.sdf
Basic Properties
Compound ID
E3L003743
Internal ID
BDB003743
Molecular formula
C22H24ClN3O4S2
Molecular weight
494.038000
Exact mass
493.089676
XLogP
3.1428
TPSA
86.7900
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
EC50 unknown 7430.00000000 nM
2 activity record(s) imported
InChIKey
XCHAICDHTMMNAR-UHFFFAOYSA-N
SMILES
CC(CS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)N1CCN(c2cccc(Cl)c2)CC1
Aliases
BDBM84006 (preferred) 6-[3-[4-(3-chlorophenyl)piperazino]-3-keto-2-methyl-propyl]sulfonyl-4H-1,4-benzothiazin-3-one (source_name) BDBM84006 (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:BDBM84006 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM84006 Open - 10.7270/Q29C6VXX; 10.7270/Q2SB447H
PubChem CID20923271 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(CS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)N1CCN(c2cccc(Cl)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003743/BDB003743.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003743/BDB003743.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003743/BDB003743.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003743/BDB003743.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003743/BDB003743.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM84006 EC50 >100000 nM Low DOI: 10.7270/Q2SB447H 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM84006 EC50 7430 nM Low DOI: 10.7270/Q29C6VXX 1