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BDBM50150814

E3L046799
Internal ID: BDB046799
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB046799/BDB046799.sdf
Basic Properties
Compound ID
E3L046799
Internal ID
BDB046799
Molecular formula
C27H27N5O5S
Molecular weight
533.610000
Exact mass
533.173290
XLogP
4.0910
TPSA
109.3800
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 270.00000000 nM
2 activity record(s) imported
InChIKey
ADCUUXTZXWDEEX-UHFFFAOYSA-N
SMILES
Cc1nc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCc4ccccc4)c2)n(C)c(=O)n3C)cn1C
Aliases
BDBM50150814 (preferred) N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide (source_name) BDBM50150814 (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:BDBM50150814 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50150814 Open - 10.1021/acs.jmedchem.5b00405 PMID: 26061247
PubChem CID118896503 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCc4ccccc4)c2)n(C)c(=O)n3C)cn1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046799/BDB046799.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046799/BDB046799.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046799/BDB046799.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046799/BDB046799.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046799/BDB046799.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50150814 IC50 270 nM Moderate DOI: 10.1021/acs.jmedchem.5b00405
PMID: 26061247 		1
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50150814 EC50 4900 nM Low DOI: 10.1021/acs.jmedchem.5b00405
PMID: 26061247 		1