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BDBM83881

E3L003619
Internal ID: BDB003619
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003619/BDB003619.sdf
Basic Properties
Compound ID
E3L003619
Internal ID
BDB003619
Molecular formula
C24H29N3O3S2
Molecular weight
471.648000
Exact mass
471.165034
XLogP
3.9870
TPSA
61.8800
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 10000.00000000 nM
2 activity record(s) imported
InChIKey
CSEFYVKZPKHWJA-UHFFFAOYSA-N
SMILES
COc1ccccc1N1CCN(C(c2cccs2)C(C)NS(=O)(=O)c2ccccc2)CC1
Aliases
BDBM83881 (preferred) N-[1-[4-(2-methoxyphenyl)-1-piperazinyl]-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide (source_name) BDBM83881 (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:BDBM83881 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83881 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID5310496 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1N1CCN(C(c2cccs2)C(C)NS(=O)(=O)c2ccccc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003619/BDB003619.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003619/BDB003619.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003619/BDB003619.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003619/BDB003619.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003619/BDB003619.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83881 IC50 10000 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83881 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1