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BDBM50150873

E3L046816
Internal ID: BDB046816
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB046816/BDB046816.sdf
Basic Properties
Compound ID
E3L046816
Internal ID
BDB046816
Molecular formula
C20H24N2O4S
Molecular weight
388.489000
Exact mass
388.145678
XLogP
3.4312
TPSA
75.7100
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 3700.00000000 nM
1 activity record(s) imported
InChIKey
DJFZVKYPNQDUKL-UHFFFAOYSA-N
SMILES
CC(C)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3C)cc1
Aliases
BDBM50150873 (preferred) 4-isobutoxy-N-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)benzenesulfonamide (source_name) BDBM50150873 (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:BDBM50150873 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50150873 Open - 10.1021/acs.jmedchem.5b00405 PMID: 26061247
PubChem CID40889564 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046816/BDB046816.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046816/BDB046816.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046816/BDB046816.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046816/BDB046816.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046816/BDB046816.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50150873 IC50 3700 nM Low DOI: 10.1021/acs.jmedchem.5b00405
PMID: 26061247 		1