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BDBM50150761

E3L046789
Internal ID: BDB046789
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB046789/BDB046789.sdf
Basic Properties
Compound ID
E3L046789
Internal ID
BDB046789
Molecular formula
C24H27N5O6S
Molecular weight
513.576000
Exact mass
513.168205
XLogP
2.6189
TPSA
118.6100
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 100.00000000 nM
2 activity record(s) imported
InChIKey
XUYARXQUNNANMN-UHFFFAOYSA-N
SMILES
Cn1cnc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCC4CCOC4)c2)n(C)c(=O)n3C)c1
Aliases
BDBM50150761 (preferred) N-[1,3-dimethyl-2-oxo-6-[3-(oxolan-3-ylmethoxy)phenoxy]benzimidazol-5-yl]-1-methylimidazole-4-sulfonamide (source_name) BDBM50150761 (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:BDBM50150761 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50150761 Open - 10.1021/acs.jmedchem.5b00405 PMID: 26061247
PubChem CID118896487 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCC4CCOC4)c2)n(C)c(=O)n3C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046789/BDB046789.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046789/BDB046789.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046789/BDB046789.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046789/BDB046789.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046789/BDB046789.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50150761 IC50 100 nM High DOI: 10.1021/acs.jmedchem.5b00405
PMID: 26061247 		1
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50150761 EC50 1900 nM Low DOI: 10.1021/acs.jmedchem.5b00405
PMID: 26061247 		1