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BDBM83960

E3L003697
Internal ID: BDB003697
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003697/BDB003697.sdf
Basic Properties
Compound ID
E3L003697
Internal ID
BDB003697
Molecular formula
C17H22N2O3S2
Molecular weight
366.508000
Exact mass
366.107185
XLogP
2.4905
TPSA
57.6900
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 3640.00000000 nM
2 activity record(s) imported
InChIKey
LEIPWHUFAAIVQM-UHFFFAOYSA-N
SMILES
CC1CCN(S(=O)(=O)c2ccc3c4c2CC(=O)N4CC(C)S3)CC1
Aliases
BDBM83960 (preferred) 2-methyl-7-[(4-methylpiperidin-1-yl)sulfonyl]-2,3-dihydro[1,4]thiazino[2,3,4-hi]indol-5(6H)-one (source_name) BDBM83960 (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:BDBM83960 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83960 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID20903435 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CCN(S(=O)(=O)c2ccc3c4c2CC(=O)N4CC(C)S3)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003697/BDB003697.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003697/BDB003697.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003697/BDB003697.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003697/BDB003697.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003697/BDB003697.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83960 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83960 IC50 3640 nM Low DOI: 10.7270/Q2JS9NZB 1