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BDBM50150760

E3L046788
Internal ID: BDB046788
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB046788/BDB046788.sdf
Basic Properties
Compound ID
E3L046788
Internal ID
BDB046788
Molecular formula
C29H36N4O7S
Molecular weight
584.695000
Exact mass
584.230470
XLogP
4.2079
TPSA
113.2600
HBA / HBD
8 / 1
Rotatable bonds
13
Heavy atoms / rings
41 / 4
Activity summary
IC50 unknown 270.00000000 nM
2 activity record(s) imported
InChIKey
NREMUMNAOQJJAL-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCCCCN(C)C)c2)n(C)c(=O)n3C)cc1OC
Aliases
BDBM50150760 (preferred) N-[6-[3-[4-(dimethylamino)butoxy]phenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide (source_name) BDBM50150760 (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:BDBM50150760 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50150760 Open - 10.1021/acs.jmedchem.5b00405 PMID: 26061247
PubChem CID127030561 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCCCCN(C)C)c2)n(C)c(=O)n3C)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046788/BDB046788.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046788/BDB046788.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046788/BDB046788.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046788/BDB046788.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046788/BDB046788.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50150760 IC50 270 nM Moderate DOI: 10.1021/acs.jmedchem.5b00405
PMID: 26061247 		1
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50150760 EC50 3200 nM Low DOI: 10.1021/acs.jmedchem.5b00405
PMID: 26061247 		1