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BDBM50150808

E3L046795
Internal ID: BDB046795
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB046795/BDB046795.sdf
Basic Properties
Compound ID
E3L046795
Internal ID
BDB046795
Molecular formula
C24H29N5O5S
Molecular weight
499.593000
Exact mass
499.188940
XLogP
3.5468
TPSA
109.3800
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
IC50 < 10.00000000 nM
3 activity record(s) imported
InChIKey
QYVGOEVQCUQELI-UHFFFAOYSA-N
SMILES
Cc1nc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCC(C)C)c2)n(C)c(=O)n3C)cn1C
Aliases
BDBM50150808 (preferred) N-{1,3-Dimethyl-6-[3-(2-Methylpropoxy)phenoxy]-2-Oxo-2,3-Dihydro-1h-Benzimidazol-5-Yl}-1,2-Dimethyl-1h-Imidazole-4-Sulfonamide (source_name) BDBM50150808 (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:BDBM50150808 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50150808 Open - 10.7270/Q22B921C; 10.1021/acs.jmedchem.5b00405 PMID: 26061247
PubChem CID91808037 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCC(C)C)c2)n(C)c(=O)n3C)cn1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046795/BDB046795.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046795/BDB046795.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046795/BDB046795.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046795/BDB046795.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046795/BDB046795.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50150808 IC50 <10 nM Very high DOI: 10.7270/Q22B921C 1
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50150808 IC50 57 nM High DOI: 10.1021/acs.jmedchem.5b00405
PMID: 26061247 		1
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50150808 EC50 1300 nM Low DOI: 10.1021/acs.jmedchem.5b00405
PMID: 26061247 		1