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BDBM50150872

E3L046815
Internal ID: BDB046815
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB046815/BDB046815.sdf
Basic Properties
Compound ID
E3L046815
Internal ID
BDB046815
Molecular formula
C22H26N2O3S
Molecular weight
398.528000
Exact mass
398.166414
XLogP
4.4441
TPSA
66.4800
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 2800.00000000 nM
1 activity record(s) imported
InChIKey
AEYGYCVONPAVFB-UHFFFAOYSA-N
SMILES
CN1C(=O)CCc2cc(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)ccc21
Aliases
BDBM50150872 (preferred) 4-cyclohexyl-N-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)benzenesulfonamide (source_name) BDBM50150872 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15164 TRIM24;RNF82;TIF1;TIF1A
Transcription intermediary factor 1-alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50150872 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50150872 Open - 10.1021/acs.jmedchem.5b00405 PMID: 26061247
PubChem CID127030853 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)CCc2cc(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046815/BDB046815.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046815/BDB046815.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046815/BDB046815.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046815/BDB046815.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046815/BDB046815.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50150872 IC50 2800 nM Low DOI: 10.1021/acs.jmedchem.5b00405
PMID: 26061247 		1